diff --git a/.github/workflows/Python.yml b/.github/workflows/Python.yml
index 4c199b81c..b3d714f92 100644
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@@ -9,7 +9,7 @@ jobs:
strategy:
matrix:
- python-version: ['3.7', '3.8', '3.9'] #, '3.10']
+ python-version: ['3.8', '3.9'] #, '3.10']
os: [ubuntu-latest, macos-latest]
steps:
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 1bf5cf8b1..f3e74e030 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -46,7 +46,7 @@ variables:
# ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PETSC_GNU: "Libraries/PETSc/3.16.1/GNU-10-OpenMPI-4.1.1"
PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
- PETSC_INTEL: "Libraries/PETSc/3.16.2/Intel-2022.0.1-IntelMPI-2021.5.0"
+ PETSC_INTEL: "Libraries/PETSc/3.16.3/Intel-2022.0.1-IntelMPI-2021.5.0"
# ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MSC: "FEM/MSC/2021.3.1"
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
@@ -79,49 +79,69 @@ mypy:
###################################################################################################
-test_grid_GNU:
+grid_GNU:
stage: compile
script:
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU
-test_mesh_GNU:
+mesh_GNU:
stage: compile
script:
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU
-test_mesh_IntelLLVM:
+grid_GNU-64bit:
+ stage: compile
+ script:
+ - module load Compiler/GNU/10 Libraries/PETSc/3.16.2/64bit
+ - cd PRIVATE/testing/pytest
+ - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU-64bit
+
+mesh_GNU-64bit:
+ stage: compile
+ script:
+ - module load Compiler/GNU/10 Libraries/PETSc/3.16.2/64bit
+ - cd PRIVATE/testing/pytest
+ - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU-64bit
+
+grid_IntelLLVM:
+ stage: compile
+ script:
+ - module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
+ - cd PRIVATE/testing/pytest
+ - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_IntelLLVM
+
+mesh_IntelLLVM:
stage: compile
script:
- module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_IntelLLVM
-test_grid_Intel:
+grid_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_Intel
-test_mesh_Intel:
+mesh_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_Intel
-test_Marc:
+Marc_Intel:
stage: compile
script:
- module load $IntelMarc $HDF5Marc $MSC
- cd PRIVATE/testing/pytest
- pytest -k 'compile and Marc' --basetemp ${TESTROOT}/compile_Marc
-
setup_grid:
stage: compile
script:
@@ -138,7 +158,7 @@ setup_mesh:
- cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
- make -j2 all install
-compile_Marc:
+setup_Marc:
stage: compile
script:
- module load $IntelMarc $HDF5Marc $MSC
@@ -172,6 +192,10 @@ Marc:
###################################################################################################
grid_runtime:
stage: performance
+ before_script:
+ - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
+ - source env/DAMASK.sh
+ - echo Job start:" $(date)"
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd $(mktemp -d)
@@ -186,10 +210,6 @@ grid_runtime:
--output_dir ./
--tag ${CI_COMMIT_SHA}
- if [ ${CI_COMMIT_BRANCH} == development ]; then git commit -am ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}; git push; fi
- before_script:
- - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
- - source env/DAMASK.sh
- - echo Job start:" $(date)"
###################################################################################################
@@ -209,19 +229,10 @@ update_revision:
script:
- cd $(mktemp -d)
- git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
- - git checkout ${CI_COMMIT_SHA}
- - export VERSION=$(git describe)
+ - git pull
+ - export VERSION=$(git describe ${CI_COMMIT_SHA})
- echo ${VERSION} > python/damask/VERSION
- - git add python/damask/VERSION
- - git commit -m "[skip ci] updated version information after successful test of $VERSION"
- - export UPDATEDREV=$(git describe) # tested state + 1 commit
- - git checkout master
- - git pull
- - git merge $UPDATEDREV -s recursive -X ours # conflicts occur only for inconsistent state
- - git push
- - git checkout development
- - git pull
- - git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development" # only possible conflict is in VERSION file
- - git push origin development # development is unchanged (as master is based on it) but has updated VERSION file
+ - git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
+ - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
only:
- development
diff --git a/COPYING b/COPYING
index bc08fe2e4..bbba84b05 100644
--- a/COPYING
+++ b/COPYING
@@ -1,23 +1,21 @@
- GNU GENERAL PUBLIC LICENSE
- Version 3, 29 June 2007
+ GNU AFFERO GENERAL PUBLIC LICENSE
+ Version 3, 19 November 2007
- Copyright (C) 2007 Free Software Foundation, Inc.
+ Copyright (C) 2007 Free Software Foundation, Inc.
Everyone is permitted to copy and distribute verbatim copies
of this license document, but changing it is not allowed.
Preamble
- The GNU General Public License is a free, copyleft license for
-software and other kinds of works.
+ The GNU Affero General Public License is a free, copyleft license for
+software and other kinds of works, specifically designed to ensure
+cooperation with the community in the case of network server software.
The licenses for most software and other practical works are designed
to take away your freedom to share and change the works. By contrast,
-the GNU General Public License is intended to guarantee your freedom to
+our General Public Licenses are intended to guarantee your freedom to
share and change all versions of a program--to make sure it remains free
-software for all its users. We, the Free Software Foundation, use the
-GNU General Public License for most of our software; it applies also to
-any other work released this way by its authors. You can apply it to
-your programs, too.
+software for all its users.
When we speak of free software, we are referring to freedom, not
price. Our General Public Licenses are designed to make sure that you
@@ -26,44 +24,34 @@ them if you wish), that you receive source code or can get it if you
want it, that you can change the software or use pieces of it in new
free programs, and that you know you can do these things.
- To protect your rights, we need to prevent others from denying you
-these rights or asking you to surrender the rights. Therefore, you have
-certain responsibilities if you distribute copies of the software, or if
-you modify it: responsibilities to respect the freedom of others.
+ Developers that use our General Public Licenses protect your rights
+with two steps: (1) assert copyright on the software, and (2) offer
+you this License which gives you legal permission to copy, distribute
+and/or modify the software.
- For example, if you distribute copies of such a program, whether
-gratis or for a fee, you must pass on to the recipients the same
-freedoms that you received. You must make sure that they, too, receive
-or can get the source code. And you must show them these terms so they
-know their rights.
+ A secondary benefit of defending all users' freedom is that
+improvements made in alternate versions of the program, if they
+receive widespread use, become available for other developers to
+incorporate. Many developers of free software are heartened and
+encouraged by the resulting cooperation. However, in the case of
+software used on network servers, this result may fail to come about.
+The GNU General Public License permits making a modified version and
+letting the public access it on a server without ever releasing its
+source code to the public.
- Developers that use the GNU GPL protect your rights with two steps:
-(1) assert copyright on the software, and (2) offer you this License
-giving you legal permission to copy, distribute and/or modify it.
+ The GNU Affero General Public License is designed specifically to
+ensure that, in such cases, the modified source code becomes available
+to the community. It requires the operator of a network server to
+provide the source code of the modified version running there to the
+users of that server. Therefore, public use of a modified version, on
+a publicly accessible server, gives the public access to the source
+code of the modified version.
- For the developers' and authors' protection, the GPL clearly explains
-that there is no warranty for this free software. For both users' and
-authors' sake, the GPL requires that modified versions be marked as
-changed, so that their problems will not be attributed erroneously to
-authors of previous versions.
-
- Some devices are designed to deny users access to install or run
-modified versions of the software inside them, although the manufacturer
-can do so. This is fundamentally incompatible with the aim of
-protecting users' freedom to change the software. The systematic
-pattern of such abuse occurs in the area of products for individuals to
-use, which is precisely where it is most unacceptable. Therefore, we
-have designed this version of the GPL to prohibit the practice for those
-products. If such problems arise substantially in other domains, we
-stand ready to extend this provision to those domains in future versions
-of the GPL, as needed to protect the freedom of users.
-
- Finally, every program is threatened constantly by software patents.
-States should not allow patents to restrict development and use of
-software on general-purpose computers, but in those that do, we wish to
-avoid the special danger that patents applied to a free program could
-make it effectively proprietary. To prevent this, the GPL assures that
-patents cannot be used to render the program non-free.
+ An older license, called the Affero General Public License and
+published by Affero, was designed to accomplish similar goals. This is
+a different license, not a version of the Affero GPL, but Affero has
+released a new version of the Affero GPL which permits relicensing under
+this license.
The precise terms and conditions for copying, distribution and
modification follow.
@@ -72,7 +60,7 @@ modification follow.
0. Definitions.
- "This License" refers to version 3 of the GNU General Public License.
+ "This License" refers to version 3 of the GNU Affero General Public License.
"Copyright" also means copyright-like laws that apply to other kinds of
works, such as semiconductor masks.
@@ -549,35 +537,45 @@ to collect a royalty for further conveying from those to whom you convey
the Program, the only way you could satisfy both those terms and this
License would be to refrain entirely from conveying the Program.
- 13. Use with the GNU Affero General Public License.
+ 13. Remote Network Interaction; Use with the GNU General Public License.
+
+ Notwithstanding any other provision of this License, if you modify the
+Program, your modified version must prominently offer all users
+interacting with it remotely through a computer network (if your version
+supports such interaction) an opportunity to receive the Corresponding
+Source of your version by providing access to the Corresponding Source
+from a network server at no charge, through some standard or customary
+means of facilitating copying of software. This Corresponding Source
+shall include the Corresponding Source for any work covered by version 3
+of the GNU General Public License that is incorporated pursuant to the
+following paragraph.
Notwithstanding any other provision of this License, you have
permission to link or combine any covered work with a work licensed
-under version 3 of the GNU Affero General Public License into a single
+under version 3 of the GNU General Public License into a single
combined work, and to convey the resulting work. The terms of this
License will continue to apply to the part which is the covered work,
-but the special requirements of the GNU Affero General Public License,
-section 13, concerning interaction through a network will apply to the
-combination as such.
+but the work with which it is combined will remain governed by version
+3 of the GNU General Public License.
14. Revised Versions of this License.
The Free Software Foundation may publish revised and/or new versions of
-the GNU General Public License from time to time. Such new versions will
-be similar in spirit to the present version, but may differ in detail to
+the GNU Affero General Public License from time to time. Such new versions
+will be similar in spirit to the present version, but may differ in detail to
address new problems or concerns.
Each version is given a distinguishing version number. If the
-Program specifies that a certain numbered version of the GNU General
+Program specifies that a certain numbered version of the GNU Affero General
Public License "or any later version" applies to it, you have the
option of following the terms and conditions either of that numbered
version or of any later version published by the Free Software
Foundation. If the Program does not specify a version number of the
-GNU General Public License, you may choose any version ever published
+GNU Affero General Public License, you may choose any version ever published
by the Free Software Foundation.
If the Program specifies that a proxy can decide which future
-versions of the GNU General Public License can be used, that proxy's
+versions of the GNU Affero General Public License can be used, that proxy's
public statement of acceptance of a version permanently authorizes you
to choose that version for the Program.
diff --git a/LICENSE b/LICENSE
index 0aaac06e9..8f9664407 100644
--- a/LICENSE
+++ b/LICENSE
@@ -1,14 +1,14 @@
-Copyright 2011-2021 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-2022 Max-Planck-Institut für Eisenforschung GmbH
DAMASK is free software: you can redistribute it and/or modify
-it under the terms of the GNU General Public License as published by
+it under the terms of the GNU Affero General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
-MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-GNU General Public License for more details.
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU Affero General Public License for more details.
-You should have received a copy of the GNU General Public License
-along with this program. If not, see .
+You should have received a copy of the GNU Affero General Public License
+along with this program. If not, see .
diff --git a/PRIVATE b/PRIVATE
index b898a8b55..5598ec489 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit b898a8b5552bd9d1c555edc3d8134564dd32fe53
+Subproject commit 5598ec4892b0921fccf63e8570f9fcd8e0365716
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
index 0ae04928d..8a3147604 100644
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
@@ -6,7 +6,7 @@ references:
output: [xi_sl, xi_tw]
-N_sl: [3, 3, 6, 0, 6] # basal, prism, -, 1. pyr, -, 2. pyr
+N_sl: [3, 3, 6, 0, 6] # basal, prism, 1. pyr, -, 2. pyr
N_tw: [6, 0, 6] # tension, -, compression
xi_0_sl: [10.e+6, 55.e+6, 60.e+6, 0., 60.e+6]
@@ -23,9 +23,13 @@ f_sat_sl-tw: 10.0
h_0_sl-sl: 500.0e+6
h_0_tw-tw: 50.0e+6
h_0_tw-sl: 150.0e+6
-h_sl-sl: [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
- 1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
- 1.0, 1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, +1.0, 1.0] # unused entries are indicated by -1.0
+h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+ +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0,
+ -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+ -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+ -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, 1.0, 1.0, 1.0,
+ +1.0, 1.0, -1.0, -1.0, -1.0, -1.0, 1.0, 1.0, 1.0, 1.0,
+ -1.0, -1.0, -1.0, -1.0, 1.0, 1.0, 1.0, 1.0, 1.0] # unused entries are indicated by -1.0
h_tw-tw: [+1.0, 1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0,
-1.0, 1.0] # unused entries are indicated by -1.0
h_tw-sl: [1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, -1.0,
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
index 1db6adc6b..890f580cc 100644
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
@@ -8,7 +8,7 @@ references:
https://doi.org/10.1016/j.actamat.2017.05.015
output: [gamma_sl]
-N_sl: [3, 3, 0, 12] # basal, 1. prism, -, 1. pyr
+N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr
n_sl: 20
a_sl: 2.0
dot_gamma_0_sl: 0.001
@@ -20,5 +20,8 @@ xi_inf_sl: [568.e+6, 150.e+7, 0.0, 3420.e+6]
# L. Wang et al. :
# xi_0_sl: [127.e+6, 96.e+6, 0.0, 240.e+6]
-h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0, -1.0, -1.0, -1.0,
- -1.0, -1.0, +1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, 1.0] # unused entries are indicated by -1.0
+h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0, -1.0,
+ -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0,
+ +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+ +1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+ +1.0, 1.0, 1.0, 1.0, 1.0, 1.0] # unused entries are indicated by -1.0
diff --git a/img/COPYING b/img/COPYING
index 55872ace2..2aef54637 100644
--- a/img/COPYING
+++ b/img/COPYING
@@ -1,94 +1,312 @@
-Creative Commons Attribution-NoDerivatives 4.0 International Public License
+Creative Commons Attribution-NoDerivatives 4.0 International Public
+License
-By exercising the Licensed Rights (defined below), You accept and agree to be bound by the terms and conditions of this Creative Commons Attribution-NoDerivatives 4.0 International Public License ("Public License"). To the extent this Public License may be interpreted as a contract, You are granted the Licensed Rights in consideration of Your acceptance of these terms and conditions, and the Licensor grants You such rights in consideration of benefits the Licensor receives from making the Licensed Material available under these terms and conditions.
+By exercising the Licensed Rights (defined below), You accept and agree
+to be bound by the terms and conditions of this Creative Commons
+Attribution-NoDerivatives 4.0 International Public License ("Public
+License"). To the extent this Public License may be interpreted as a
+contract, You are granted the Licensed Rights in consideration of Your
+acceptance of these terms and conditions, and the Licensor grants You
+such rights in consideration of benefits the Licensor receives from
+making the Licensed Material available under these terms and
+conditions.
-Section 1 – Definitions.
- Adapted Material means material subject to Copyright and Similar Rights that is derived from or based upon the Licensed Material and in which the Licensed Material is translated, altered, arranged, transformed, or otherwise modified in a manner requiring permission under the Copyright and Similar Rights held by the Licensor. For purposes of this Public License, where the Licensed Material is a musical work, performance, or sound recording, Adapted Material is always produced where the Licensed Material is synched in timed relation with a moving image.
- Copyright and Similar Rights means copyright and/or similar rights closely related to copyright including, without limitation, performance, broadcast, sound recording, and Sui Generis Database Rights, without regard to how the rights are labeled or categorized. For purposes of this Public License, the rights specified in Section 2(b)(1)-(2) are not Copyright and Similar Rights.
- Effective Technological Measures means those measures that, in the absence of proper authority, may not be circumvented under laws fulfilling obligations under Article 11 of the WIPO Copyright Treaty adopted on December 20, 1996, and/or similar international agreements.
- Exceptions and Limitations means fair use, fair dealing, and/or any other exception or limitation to Copyright and Similar Rights that applies to Your use of the Licensed Material.
- Licensed Material means the artistic or literary work, database, or other material to which the Licensor applied this Public License.
- Licensed Rights means the rights granted to You subject to the terms and conditions of this Public License, which are limited to all Copyright and Similar Rights that apply to Your use of the Licensed Material and that the Licensor has authority to license.
- Licensor means the individual(s) or entity(ies) granting rights under this Public License.
- Share means to provide material to the public by any means or process that requires permission under the Licensed Rights, such as reproduction, public display, public performance, distribution, dissemination, communication, or importation, and to make material available to the public including in ways that members of the public may access the material from a place and at a time individually chosen by them.
- Sui Generis Database Rights means rights other than copyright resulting from Directive 96/9/EC of the European Parliament and of the Council of 11 March 1996 on the legal protection of databases, as amended and/or succeeded, as well as other essentially equivalent rights anywhere in the world.
- You means the individual or entity exercising the Licensed Rights under this Public License. Your has a corresponding meaning.
+Section 1 -- Definitions.
-Section 2 – Scope.
+ a. Adapted Material means material subject to Copyright and Similar
+ Rights that is derived from or based upon the Licensed Material
+ and in which the Licensed Material is translated, altered,
+ arranged, transformed, or otherwise modified in a manner requiring
+ permission under the Copyright and Similar Rights held by the
+ Licensor. For purposes of this Public License, where the Licensed
+ Material is a musical work, performance, or sound recording,
+ Adapted Material is always produced where the Licensed Material is
+ synched in timed relation with a moving image.
- License grant.
- Subject to the terms and conditions of this Public License, the Licensor hereby grants You a worldwide, royalty-free, non-sublicensable, non-exclusive, irrevocable license to exercise the Licensed Rights in the Licensed Material to:
- reproduce and Share the Licensed Material, in whole or in part; and
- produce and reproduce, but not Share, Adapted Material.
- Exceptions and Limitations. For the avoidance of doubt, where Exceptions and Limitations apply to Your use, this Public License does not apply, and You do not need to comply with its terms and conditions.
- Term. The term of this Public License is specified in Section 6(a).
- Media and formats; technical modifications allowed. The Licensor authorizes You to exercise the Licensed Rights in all media and formats whether now known or hereafter created, and to make technical modifications necessary to do so. The Licensor waives and/or agrees not to assert any right or authority to forbid You from making technical modifications necessary to exercise the Licensed Rights, including technical modifications necessary to circumvent Effective Technological Measures. For purposes of this Public License, simply making modifications authorized by this Section 2(a)(4) never produces Adapted Material.
- Downstream recipients.
- Offer from the Licensor – Licensed Material. Every recipient of the Licensed Material automatically receives an offer from the Licensor to exercise the Licensed Rights under the terms and conditions of this Public License.
- No downstream restrictions. You may not offer or impose any additional or different terms or conditions on, or apply any Effective Technological Measures to, the Licensed Material if doing so restricts exercise of the Licensed Rights by any recipient of the Licensed Material.
- No endorsement. Nothing in this Public License constitutes or may be construed as permission to assert or imply that You are, or that Your use of the Licensed Material is, connected with, or sponsored, endorsed, or granted official status by, the Licensor or others designated to receive attribution as provided in Section 3(a)(1)(A)(i).
+ b. Copyright and Similar Rights means copyright and/or similar rights
+ closely related to copyright including, without limitation,
+ performance, broadcast, sound recording, and Sui Generis Database
+ Rights, without regard to how the rights are labeled or
+ categorized. For purposes of this Public License, the rights
+ specified in Section 2(b)(1)-(2) are not Copyright and Similar
+ Rights.
- Other rights.
- Moral rights, such as the right of integrity, are not licensed under this Public License, nor are publicity, privacy, and/or other similar personality rights; however, to the extent possible, the Licensor waives and/or agrees not to assert any such rights held by the Licensor to the limited extent necessary to allow You to exercise the Licensed Rights, but not otherwise.
- Patent and trademark rights are not licensed under this Public License.
- To the extent possible, the Licensor waives any right to collect royalties from You for the exercise of the Licensed Rights, whether directly or through a collecting society under any voluntary or waivable statutory or compulsory licensing scheme. In all other cases the Licensor expressly reserves any right to collect such royalties.
+ c. Effective Technological Measures means those measures that, in the
+ absence of proper authority, may not be circumvented under laws
+ fulfilling obligations under Article 11 of the WIPO Copyright
+ Treaty adopted on December 20, 1996, and/or similar international
+ agreements.
-Section 3 – License Conditions.
+ d. Exceptions and Limitations means fair use, fair dealing, and/or
+ any other exception or limitation to Copyright and Similar Rights
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+Section 2 -- Scope.
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- Sections 1, 5, 6, 7, and 8 survive termination of this Public License.
+ 2. Exceptions and Limitations. For the avoidance of doubt, where
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+ 6(a).
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- Any arrangements, understandings, or agreements regarding the Licensed Material not stated herein are separate from and independent of the terms and conditions of this Public License.
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+ authority to forbid You from making technical modifications
+ necessary to exercise the Licensed Rights, including
+ technical modifications necessary to circumvent Effective
+ Technological Measures. For purposes of this Public License,
+ simply making modifications authorized by this Section 2(a)
+ (4) never produces Adapted Material.
-Section 8 – Interpretation.
+ 5. Downstream recipients.
- For the avoidance of doubt, this Public License does not, and shall not be interpreted to, reduce, limit, restrict, or impose conditions on any use of the Licensed Material that could lawfully be made without permission under this Public License.
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- Nothing in this Public License constitutes or may be interpreted as a limitation upon, or waiver of, any privileges and immunities that apply to the Licensor or You, including from the legal processes of any jurisdiction or authority.
+ a. Offer from the Licensor -- Licensed Material. Every
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+ receives an offer from the Licensor to exercise the
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+ Material.
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+ provided in Section 3(a)(1)(A)(i).
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+ b. Other rights.
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+ 1. Moral rights, such as the right of integrity, are not
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+
+ 2. Patent and trademark rights are not licensed under this
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+ 3. To the extent possible, the Licensor waives any right to
+ collect royalties from You for the exercise of the Licensed
+ Rights, whether directly or through a collecting society
+ under any voluntary or waivable statutory or compulsory
+ licensing scheme. In all other cases the Licensor expressly
+ reserves any right to collect such royalties.
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+Section 3 -- License Conditions.
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+Your exercise of the Licensed Rights is expressly made subject to the
+following conditions.
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+ a. Attribution.
+
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+
+ a. retain the following if it is supplied by the Licensor
+ with the Licensed Material:
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+ Material and any others designated to receive
+ attribution, in any reasonable manner requested by
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+ designated);
+
+ ii. a copyright notice;
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+ iii. a notice that refers to this Public License;
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+ warranties;
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+ b. indicate if You modified the Licensed Material and
+ retain an indication of any previous modifications; and
+
+ c. indicate the Licensed Material is licensed under this
+ Public License, and include the text of, or the URI or
+ hyperlink to, this Public License.
+
+ For the avoidance of doubt, You do not have permission under
+ this Public License to Share Adapted Material.
+
+ 2. You may satisfy the conditions in Section 3(a)(1) in any
+ reasonable manner based on the medium, means, and context in
+ which You Share the Licensed Material. For example, it may be
+ reasonable to satisfy the conditions by providing a URI or
+ hyperlink to a resource that includes the required
+ information.
+
+ 3. If requested by the Licensor, You must remove any of the
+ information required by Section 3(a)(1)(A) to the extent
+ reasonably practicable.
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+
+Section 4 -- Sui Generis Database Rights.
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+
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+ to extract, reuse, reproduce, and Share all or a substantial
+ portion of the contents of the database, provided You do not Share
+ Adapted Material;
+ b. if You include all or a substantial portion of the database
+ contents in a database in which You have Sui Generis Database
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+ Rights (but not its individual contents) is Adapted Material; and
+ c. You must comply with the conditions in Section 3(a) if You Share
+ all or a substantial portion of the contents of the database.
+
+For the avoidance of doubt, this Section 4 supplements and does not
+replace Your obligations under this Public License where the Licensed
+Rights include other Copyright and Similar Rights.
+
+
+Section 5 -- Disclaimer of Warranties and Limitation of Liability.
+
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+ EXTENT POSSIBLE, THE LICENSOR OFFERS THE LICENSED MATERIAL AS-IS
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+ KNOWN OR DISCOVERABLE. WHERE DISCLAIMERS OF WARRANTIES ARE NOT
+ ALLOWED IN FULL OR IN PART, THIS DISCLAIMER MAY NOT APPLY TO YOU.
+
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+ NEGLIGENCE) OR OTHERWISE FOR ANY DIRECT, SPECIAL, INDIRECT,
+ INCIDENTAL, CONSEQUENTIAL, PUNITIVE, EXEMPLARY, OR OTHER LOSSES,
+ COSTS, EXPENSES, OR DAMAGES ARISING OUT OF THIS PUBLIC LICENSE OR
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+ ADVISED OF THE POSSIBILITY OF SUCH LOSSES, COSTS, EXPENSES, OR
+ DAMAGES. WHERE A LIMITATION OF LIABILITY IS NOT ALLOWED IN FULL OR
+ IN PART, THIS LIMITATION MAY NOT APPLY TO YOU.
+
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+ above shall be interpreted in a manner that, to the extent
+ possible, most closely approximates an absolute disclaimer and
+ waiver of all liability.
+
+
+Section 6 -- Term and Termination.
+
+ a. This Public License applies for the term of the Copyright and
+ Similar Rights licensed here. However, if You fail to comply with
+ this Public License, then Your rights under this Public License
+ terminate automatically.
+
+ b. Where Your right to use the Licensed Material has terminated under
+ Section 6(a), it reinstates:
+
+ 1. automatically as of the date the violation is cured, provided
+ it is cured within 30 days of Your discovery of the
+ violation; or
+
+ 2. upon express reinstatement by the Licensor.
+
+ For the avoidance of doubt, this Section 6(b) does not affect any
+ right the Licensor may have to seek remedies for Your violations
+ of this Public License.
+
+ c. For the avoidance of doubt, the Licensor may also offer the
+ Licensed Material under separate terms or conditions or stop
+ distributing the Licensed Material at any time; however, doing so
+ will not terminate this Public License.
+
+ d. Sections 1, 5, 6, 7, and 8 survive termination of this Public
+ License.
+
+
+Section 7 -- Other Terms and Conditions.
+
+ a. The Licensor shall not be bound by any additional or different
+ terms or conditions communicated by You unless expressly agreed.
+
+ b. Any arrangements, understandings, or agreements regarding the
+ Licensed Material not stated herein are separate from and
+ independent of the terms and conditions of this Public License.
+
+
+Section 8 -- Interpretation.
+
+ a. For the avoidance of doubt, this Public License does not, and
+ shall not be interpreted to, reduce, limit, restrict, or impose
+ conditions on any use of the Licensed Material that could lawfully
+ be made without permission under this Public License.
+
+ b. To the extent possible, if any provision of this Public License is
+ deemed unenforceable, it shall be automatically reformed to the
+ minimum extent necessary to make it enforceable. If the provision
+ cannot be reformed, it shall be severed from this Public License
+ without affecting the enforceability of the remaining terms and
+ conditions.
+
+ c. No term or condition of this Public License will be waived and no
+ failure to comply consented to unless expressly agreed to by the
+ Licensor.
+
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+ as a limitation upon, or waiver of, any privileges and immunities
+ that apply to the Licensor or You, including from the legal
+ processes of any jurisdiction or authority.
diff --git a/install/MarcMentat/2020/Marc_tools/include_linux64.patch b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
index c28b41b9e..9849584fa 100644
--- a/install/MarcMentat/2020/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
@@ -12,17 +12,15 @@
# AEM
if test "$MARCDLLOUTDIR" = ""; then
-@@ -390,8 +395,8 @@
+@@ -390,7 +395,7 @@
I8DEFINES=
I8CDEFINES=
else
- I8FFLAGS="-i8"
-- I8DEFINES="-DI64"
+ I8FFLAGS="-i8 -integer-size 64"
-+ I8DEFINES="-DI64 -DINT=8"
+ I8DEFINES="-DI64"
I8CDEFINES="-U_DOUBLE -D_SINGLE"
fi
-
@@ -498,7 +503,7 @@
PROFILE=" $PROFILE -pg"
fi
diff --git a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
index 430d5bc61..5ff02dae6 100644
--- a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
@@ -12,17 +12,15 @@
# AEM
if test "$MARCDLLOUTDIR" = ""; then
-@@ -439,8 +444,8 @@
+@@ -439,7 +444,7 @@
I8DEFINES=
I8CDEFINES=
else
- I8FFLAGS="-i8"
-- I8DEFINES="-DI64"
+ I8FFLAGS="-i8 -integer-size 64"
-+ I8DEFINES="-DI64 -DINT=8"
+ I8DEFINES="-DI64"
I8CDEFINES="-U_DOUBLE -D_SINGLE"
fi
-
@@ -556,7 +561,7 @@
PROFILE=" $PROFILE -pg"
fi
diff --git a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
index 91e2b1b59..e1cc543c6 100644
--- a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
@@ -12,17 +12,15 @@
# AEM
if test "$MARCDLLOUTDIR" = ""; then
DLLOUTDIR="$MARC_LIB"
-@@ -439,8 +444,8 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
+@@ -439,7 +444,7 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
I8DEFINES=
I8CDEFINES=
else
- I8FFLAGS="-i8"
-- I8DEFINES="-DI64"
+ I8FFLAGS="-i8 -integer-size 64"
-+ I8DEFINES="-DI64 -DINT=8"
+ I8DEFINES="-DI64"
I8CDEFINES="-U_DOUBLE -D_SINGLE"
fi
-
@@ -556,7 +561,7 @@ then
PROFILE=" $PROFILE -pg"
fi
diff --git a/python/damask/VERSION b/python/damask/VERSION
index d9749c5a9..8d2c8c56d 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha5-375-g76fe2d2b3
+v3.0.0-alpha5-545-gad74f5dbe
diff --git a/python/damask/__init__.py b/python/damask/__init__.py
index 231fa8b30..aa3c36b07 100644
--- a/python/damask/__init__.py
+++ b/python/damask/__init__.py
@@ -8,6 +8,7 @@ with open(_Path(__file__).parent/_Path('VERSION')) as _f:
version = _re.sub(r'^v','',_f.readline().strip())
__version__ = version
+from . import _typehints # noqa
from . import util # noqa
from . import seeds # noqa
from . import tensor # noqa
@@ -20,8 +21,8 @@ from ._rotation import Rotation # noqa
from ._crystal import Crystal # noqa
from ._orientation import Orientation # noqa
from ._table import Table # noqa
-from ._vtk import VTK # noqa
from ._colormap import Colormap # noqa
+from ._vtk import VTK # noqa
from ._config import Config # noqa
from ._configmaterial import ConfigMaterial # noqa
from ._grid import Grid # noqa
diff --git a/python/damask/_colormap.py b/python/damask/_colormap.py
index c2721e0fa..005cf80d6 100644
--- a/python/damask/_colormap.py
+++ b/python/damask/_colormap.py
@@ -3,13 +3,9 @@ import json
import functools
import colorsys
from pathlib import Path
-from typing import Sequence, Union, TextIO
+from typing import Union, TextIO
import numpy as np
-try:
- from numpy.typing import ArrayLike
-except ImportError:
- ArrayLike = Union[np.ndarray,Sequence[float]] # type: ignore
import scipy.interpolate as interp
import matplotlib as mpl
if os.name == 'posix' and 'DISPLAY' not in os.environ:
@@ -18,6 +14,7 @@ import matplotlib.pyplot as plt
from matplotlib import cm
from PIL import Image
+from ._typehints import FloatSequence, FileHandle
from . import util
from . import Table
@@ -50,22 +47,35 @@ class Colormap(mpl.colors.ListedColormap):
"""
- def __eq__(self, other: object) -> bool:
+ def __eq__(self,
+ other: object) -> bool:
"""Test equality of colormaps."""
if not isinstance(other, Colormap):
return NotImplemented
return len(self.colors) == len(other.colors) \
and bool(np.all(self.colors == other.colors))
- def __add__(self, other: 'Colormap') -> 'Colormap':
+ def __add__(self,
+ other: 'Colormap') -> 'Colormap':
"""Concatenate."""
return Colormap(np.vstack((self.colors,other.colors)),
f'{self.name}+{other.name}')
- def __iadd__(self, other: 'Colormap') -> 'Colormap':
+ def __iadd__(self,
+ other: 'Colormap') -> 'Colormap':
"""Concatenate (in-place)."""
return self.__add__(other)
+ def __mul__(self,
+ factor: int) -> 'Colormap':
+ """Repeat."""
+ return Colormap(np.vstack([self.colors]*factor),f'{self.name}*{factor}')
+
+ def __imul__(self,
+ factor: int) -> 'Colormap':
+ """Repeat (in-place)."""
+ return self.__mul__(factor)
+
def __invert__(self) -> 'Colormap':
"""Reverse."""
return self.reversed()
@@ -82,8 +92,8 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
- def from_range(low: ArrayLike,
- high: ArrayLike,
+ def from_range(low: FloatSequence,
+ high: FloatSequence,
name: str = 'DAMASK colormap',
N: int = 256,
model: str = 'rgb') -> 'Colormap':
@@ -156,7 +166,8 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
- def from_predefined(name: str, N: int = 256) -> 'Colormap':
+ def from_predefined(name: str,
+ N: int = 256) -> 'Colormap':
"""
Select from a set of predefined colormaps.
@@ -197,7 +208,7 @@ class Colormap(mpl.colors.ListedColormap):
def at(self,
- fraction : Union[float,Sequence[float]]) -> np.ndarray:
+ fraction : Union[float,FloatSequence]) -> np.ndarray:
"""
Interpolate color at fraction.
@@ -208,7 +219,7 @@ class Colormap(mpl.colors.ListedColormap):
Returns
-------
- color : np.ndarray, shape(...,4)
+ color : numpy.ndarray, shape(...,4)
RGBA values of interpolated color(s).
Examples
@@ -229,7 +240,7 @@ class Colormap(mpl.colors.ListedColormap):
def shade(self,
field: np.ndarray,
- bounds: ArrayLike = None,
+ bounds: FloatSequence = None,
gap: float = None) -> Image:
"""
Generate PIL image of 2D field using colormap.
@@ -253,12 +264,10 @@ class Colormap(mpl.colors.ListedColormap):
np.logical_or (np.isnan(field), field == gap)) # mask NaN (and gap if present)
l,r = (field[mask].min(),field[mask].max()) if bounds is None else \
- np.array(bounds,float)[:2]
+ (bounds[0],bounds[1])
- delta,avg = r-l,0.5*abs(r+l)
-
- if abs(delta) * 1e8 <= avg: # delta is similar to numerical noise
- l,r = l-0.5*avg*np.sign(delta),r+0.5*avg*np.sign(delta), # extend range to have actual data centered within
+ if abs(delta := r-l) * 1e8 <= (avg := 0.5*abs(r+l)): # delta is similar to numerical noise
+ l,r = (l-0.5*avg*np.sign(delta),r+0.5*avg*np.sign(delta)) # extend range to have actual data centered within
return Image.fromarray(
(np.dstack((
@@ -270,7 +279,8 @@ class Colormap(mpl.colors.ListedColormap):
mode='RGBA')
- def reversed(self, name: str = None) -> 'Colormap':
+ def reversed(self,
+ name: str = None) -> 'Colormap':
"""
Reverse.
@@ -291,12 +301,12 @@ class Colormap(mpl.colors.ListedColormap):
>>> damask.Colormap.from_predefined('stress').reversed()
"""
- rev = super(Colormap,self).reversed(name)
+ rev = super().reversed(name)
return Colormap(np.array(rev.colors),rev.name[:-4] if rev.name.endswith('_r_r') else rev.name)
def _get_file_handle(self,
- fname: Union[TextIO, str, Path, None],
+ fname: Union[FileHandle, None],
suffix: str = '') -> TextIO:
"""
Provide file handle.
@@ -323,7 +333,8 @@ class Colormap(mpl.colors.ListedColormap):
return fname
- def save_paraview(self, fname: Union[TextIO, str, Path] = None):
+ def save_paraview(self,
+ fname: FileHandle = None):
"""
Save as JSON file for use in Paraview.
@@ -350,7 +361,8 @@ class Colormap(mpl.colors.ListedColormap):
fhandle.write('\n')
- def save_ASCII(self, fname: Union[TextIO, str, Path] = None):
+ def save_ASCII(self,
+ fname: FileHandle = None):
"""
Save as ASCII file.
@@ -365,7 +377,7 @@ class Colormap(mpl.colors.ListedColormap):
t.save(self._get_file_handle(fname,'.txt'))
- def save_GOM(self, fname: Union[TextIO, str, Path] = None):
+ def save_GOM(self, fname: FileHandle = None):
"""
Save as ASCII file for use in GOM Aramis.
@@ -385,7 +397,8 @@ class Colormap(mpl.colors.ListedColormap):
self._get_file_handle(fname,'.legend').write(GOM_str)
- def save_gmsh(self, fname: Union[TextIO, str, Path] = None):
+ def save_gmsh(self,
+ fname: FileHandle = None):
"""
Save as ASCII file for use in gmsh.
@@ -423,11 +436,11 @@ class Colormap(mpl.colors.ListedColormap):
def adjust_hue(msh_sat, msh_unsat):
"""If saturation of one of the two colors is much less than the other, hue of the less."""
if msh_sat[0] >= msh_unsat[0]:
- return msh_sat[2]
- else:
- hSpin = msh_sat[1]/np.sin(msh_sat[1])*np.sqrt(msh_unsat[0]**2.0-msh_sat[0]**2)/msh_sat[0]
- if msh_sat[2] < - np.pi/3.0: hSpin *= -1.0
- return msh_sat[2] + hSpin
+ return msh_sat[2]
+
+ hSpin = msh_sat[1]/np.sin(msh_sat[1])*np.sqrt(msh_unsat[0]**2.0-msh_sat[0]**2)/msh_sat[0]
+ if msh_sat[2] < - np.pi/3.0: hSpin *= -1.0
+ return msh_sat[2] + hSpin
lo = np.array(low)
hi = np.array(high)
@@ -440,9 +453,9 @@ class Colormap(mpl.colors.ListedColormap):
else:
lo = np.array([M_mid,0.0,0.0])
frac = 2.0*frac - 1.0
- if lo[1] < 0.05 and hi[1] > 0.05:
+ if lo[1] < 0.05 < hi[1]:
lo[2] = adjust_hue(hi,lo)
- elif lo[1] > 0.05 and hi[1] < 0.05:
+ elif hi[1] < 0.05 < lo[1]:
hi[2] = adjust_hue(lo,hi)
return (1.0 - frac) * lo + frac * hi
@@ -471,7 +484,7 @@ class Colormap(mpl.colors.ListedColormap):
'gnuplot', 'gnuplot2', 'CMRmap', 'cubehelix', 'brg',
'gist_rainbow', 'rainbow', 'jet', 'nipy_spectral', 'gist_ncar']}
- _predefined_DAMASK = {'orientation': {'low': [0.933334,0.878432,0.878431],
+ _predefined_DAMASK = {'orientation': {'low': [0.933334,0.878432,0.878431], # noqa
'high': [0.250980,0.007843,0.000000]},
'strain': {'low': [0.941177,0.941177,0.870588],
'high': [0.266667,0.266667,0.000000]},
@@ -616,7 +629,8 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
- def _lab2xyz(lab: np.ndarray, ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
+ def _lab2xyz(lab: np.ndarray,
+ ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
"""
CIE Lab to CIE Xyz.
@@ -647,7 +661,8 @@ class Colormap(mpl.colors.ListedColormap):
])*ref_white
@staticmethod
- def _xyz2lab(xyz: np.ndarray, ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
+ def _xyz2lab(xyz: np.ndarray,
+ ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
"""
CIE Xyz to CIE Lab.
diff --git a/python/damask/_config.py b/python/damask/_config.py
index 2f5904cc6..5f7453b11 100644
--- a/python/damask/_config.py
+++ b/python/damask/_config.py
@@ -2,25 +2,34 @@ import copy
from io import StringIO
from collections.abc import Iterable
import abc
+from pathlib import Path
+from typing import Union, Dict, Any, Type, TypeVar
import numpy as np
import yaml
+from ._typehints import FileHandle
from . import Rotation
+MyType = TypeVar('MyType', bound='Config')
+
class NiceDumper(yaml.SafeDumper):
"""Make YAML readable for humans."""
- def write_line_break(self, data=None):
+ def write_line_break(self,
+ data: str = None):
super().write_line_break(data)
if len(self.indents) == 1:
super().write_line_break()
- def increase_indent(self, flow=False, indentless=False):
+ def increase_indent(self,
+ flow: bool = False,
+ indentless: bool = False):
return super().increase_indent(flow, False)
- def represent_data(self, data):
+ def represent_data(self,
+ data: Any):
"""Cast Config objects and its subclasses to dict."""
if isinstance(data, dict) and type(data) != dict:
return self.represent_data(dict(data))
@@ -31,14 +40,17 @@ class NiceDumper(yaml.SafeDumper):
else:
return super().represent_data(data)
- def ignore_aliases(self, data):
+ def ignore_aliases(self,
+ data: Any) -> bool:
"""Do not use references to existing objects."""
return True
class Config(dict):
"""YAML-based configuration."""
- def __init__(self,yml=None,**kwargs):
+ def __init__(self,
+ yml: Union[str, Dict[str, Any]] = None,
+ **kwargs):
"""Initialize from YAML, dict, or key=value pairs."""
if isinstance(yml,str):
kwargs.update(yaml.safe_load(yml))
@@ -47,7 +59,7 @@ class Config(dict):
super().__init__(**kwargs)
- def __repr__(self):
+ def __repr__(self) -> str:
"""Show as in file."""
output = StringIO()
self.save(output)
@@ -55,14 +67,15 @@ class Config(dict):
return ''.join(output.readlines())
- def __copy__(self):
+ def __copy__(self: MyType) -> MyType:
"""Create deep copy."""
return copy.deepcopy(self)
copy = __copy__
- def __or__(self,other):
+ def __or__(self: MyType,
+ other) -> MyType:
"""
Update configuration with contents of other.
@@ -76,18 +89,24 @@ class Config(dict):
updated : damask.Config
Updated configuration.
+ Note
+ ----
+ This functionality is a backport for Python 3.8
+
"""
duplicate = self.copy()
duplicate.update(other)
return duplicate
- def __ior__(self,other):
+ def __ior__(self: MyType,
+ other) -> MyType:
"""Update configuration with contents of other."""
return self.__or__(other)
- def delete(self,keys):
+ def delete(self: MyType,
+ keys: Union[Iterable, str]) -> MyType:
"""
Remove configuration keys.
@@ -109,7 +128,8 @@ class Config(dict):
@classmethod
- def load(cls,fname):
+ def load(cls: Type[MyType],
+ fname: FileHandle) -> MyType:
"""
Load from yaml file.
@@ -124,14 +144,15 @@ class Config(dict):
Configuration from file.
"""
- try:
+ if isinstance(fname, (str, Path)):
fhandle = open(fname)
- except TypeError:
+ else:
fhandle = fname
return cls(yaml.safe_load(fhandle))
-
- def save(self,fname,**kwargs):
+ def save(self,
+ fname: FileHandle,
+ **kwargs):
"""
Save to yaml file.
@@ -143,9 +164,9 @@ class Config(dict):
Keyword arguments parsed to yaml.dump.
"""
- try:
+ if isinstance(fname, (str, Path)):
fhandle = open(fname,'w',newline='\n')
- except TypeError:
+ else:
fhandle = fname
if 'width' not in kwargs:
diff --git a/python/damask/_configmaterial.py b/python/damask/_configmaterial.py
index 1b4d4439c..01d85f6a4 100644
--- a/python/damask/_configmaterial.py
+++ b/python/damask/_configmaterial.py
@@ -1,10 +1,14 @@
import numpy as np
import h5py
+from typing import Sequence, Dict, Any, Collection
+from ._typehints import FileHandle
from . import Config
from . import Rotation
from . import Orientation
from . import util
+from . import Table
+
class ConfigMaterial(Config):
"""
@@ -17,7 +21,9 @@ class ConfigMaterial(Config):
"""
- def __init__(self,d=None,**kwargs):
+ def __init__(self,
+ d: Dict[str, Any] = None,
+ **kwargs):
"""
New material configuration.
@@ -30,14 +36,17 @@ class ConfigMaterial(Config):
Initial content specified as pairs of key=value.
"""
+ default: Collection
if d is None:
- for section,default in {'material':[],'homogenization':{},'phase':{}}.items():
+ for section, default in {'material':[],'homogenization':{},'phase':{}}.items():
if section not in kwargs: kwargs.update({section:default})
super().__init__(d,**kwargs)
- def save(self,fname='material.yaml',**kwargs):
+ def save(self,
+ fname: FileHandle = 'material.yaml',
+ **kwargs):
"""
Save to yaml file.
@@ -53,7 +62,8 @@ class ConfigMaterial(Config):
@classmethod
- def load(cls,fname='material.yaml'):
+ def load(cls,
+ fname: FileHandle = 'material.yaml') -> 'ConfigMaterial':
"""
Load from yaml file.
@@ -72,10 +82,14 @@ class ConfigMaterial(Config):
@staticmethod
- def load_DREAM3D(fname,
- grain_data=None,cell_data=None,cell_ensemble_data='CellEnsembleData',
- phases='Phases',Euler_angles='EulerAngles',phase_names='PhaseName',
- base_group=None):
+ def load_DREAM3D(fname: str,
+ grain_data: str = None,
+ cell_data: str = None,
+ cell_ensemble_data: str = 'CellEnsembleData',
+ phases: str = 'Phases',
+ Euler_angles: str = 'EulerAngles',
+ phase_names: str = 'PhaseName',
+ base_group: str = None) -> 'ConfigMaterial':
"""
Load DREAM.3D (HDF5) file.
@@ -154,7 +168,8 @@ class ConfigMaterial(Config):
@staticmethod
- def from_table(table,**kwargs):
+ def from_table(table: Table,
+ **kwargs) -> 'ConfigMaterial':
"""
Generate from an ASCII table.
@@ -207,7 +222,7 @@ class ConfigMaterial(Config):
@property
- def is_complete(self):
+ def is_complete(self) -> bool:
"""
Check for completeness.
@@ -267,12 +282,11 @@ class ConfigMaterial(Config):
if homogenization - set(self['homogenization']):
print(f'Homogenization(s) {homogenization-set(self["homogenization"])} missing')
ok = False
-
return ok
@property
- def is_valid(self):
+ def is_valid(self) -> bool:
"""
Check for valid content.
@@ -316,7 +330,10 @@ class ConfigMaterial(Config):
return ok
- def material_rename_phase(self,mapping,ID=None,constituent=None):
+ def material_rename_phase(self,
+ mapping: Dict[str, str],
+ ID: Sequence[int] = None,
+ constituent: Sequence[int] = None) -> 'ConfigMaterial':
"""
Change phase name in material.
@@ -347,7 +364,9 @@ class ConfigMaterial(Config):
return dup
- def material_rename_homogenization(self,mapping,ID=None):
+ def material_rename_homogenization(self,
+ mapping: Dict[str, str],
+ ID: Sequence[int] = None) -> 'ConfigMaterial':
"""
Change homogenization name in material.
@@ -374,7 +393,8 @@ class ConfigMaterial(Config):
return dup
- def material_add(self,**kwargs):
+ def material_add(self,
+ **kwargs: Any) -> 'ConfigMaterial':
"""
Add material entries.
@@ -453,7 +473,7 @@ class ConfigMaterial(Config):
N = max(N,s[0]) if len(s)>0 else N
n = max(n,s[1]) if len(s)>1 else n
- mat = [{'constituents':[{} for _ in range(n)]} for _ in range(N)]
+ mat: Sequence[dict] = [{'constituents':[{} for _ in range(n)]} for _ in range(N)]
if 'v' not in kwargs:
shaped['v'] = np.broadcast_to(1/n,(N,n))
@@ -461,7 +481,7 @@ class ConfigMaterial(Config):
map_shape = {'O':(N,n,4),'F_i':(N,n,3,3)}
for k,v in shaped.items():
target = map_shape.get(k,(N,n))
- obj = np.broadcast_to(v.reshape(util.shapeshifter(v.shape,target,mode='right')),target)
+ obj = np.broadcast_to(v.reshape(util.shapeshifter(v.shape, target, mode = 'right')), target)
for i in range(N):
if k in ['phase','O','v','F_i']:
for j in range(n):
diff --git a/python/damask/_crystal.py b/python/damask/_crystal.py
index 7a21f9245..0b1c00458 100644
--- a/python/damask/_crystal.py
+++ b/python/damask/_crystal.py
@@ -33,9 +33,9 @@ class Crystal():
def __init__(self,*,
family = None,
lattice = None,
- a = None,b = None,c = None,
- alpha = None,beta = None,gamma = None,
- degrees = False):
+ a: float = None, b: float = None, c: float = None,
+ alpha: float = None, beta: float = None, gamma: float = None,
+ degrees: bool = False):
"""
Representation of crystal in terms of crystal family or Bravais lattice.
@@ -62,7 +62,7 @@ class Crystal():
Angles are given in degrees. Defaults to False.
"""
- if family not in [None] + list(lattice_symmetries.values()):
+ if family is not None and family not in list(lattice_symmetries.values()):
raise KeyError(f'invalid crystal family "{family}"')
if lattice is not None and family is not None and family != lattice_symmetries[lattice]:
raise KeyError(f'incompatible family "{family}" for lattice "{lattice}"')
@@ -107,9 +107,6 @@ class Crystal():
if np.any([np.roll([self.alpha,self.beta,self.gamma],r)[0]
>= np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]):
raise ValueError ('each lattice angle must be less than sum of others')
- else:
- self.a = self.b = self.c = None
- self.alpha = self.beta = self.gamma = None
def __repr__(self):
@@ -122,7 +119,8 @@ class Crystal():
'α={:.5g}°, β={:.5g}°, γ={:.5g}°'.format(*np.degrees(self.parameters[3:]))])
- def __eq__(self,other):
+ def __eq__(self,
+ other: object) -> bool:
"""
Equal to other.
@@ -132,6 +130,8 @@ class Crystal():
Crystal to check for equality.
"""
+ if not isinstance(other, Crystal):
+ return NotImplemented
return self.lattice == other.lattice and \
self.parameters == other.parameters and \
self.family == other.family
@@ -139,8 +139,7 @@ class Crystal():
@property
def parameters(self):
"""Return lattice parameters a, b, c, alpha, beta, gamma."""
- return (self.a,self.b,self.c,self.alpha,self.beta,self.gamma)
-
+ if hasattr(self,'a'): return (self.a,self.b,self.c,self.alpha,self.beta,self.gamma)
@property
def immutable(self):
@@ -269,7 +268,7 @@ class Crystal():
https://doi.org/10.1063/1.1661333
"""
- if None in self.parameters:
+ if self.parameters is None:
raise KeyError('missing crystal lattice parameters')
return np.array([
[1,0,0],
@@ -315,7 +314,9 @@ class Crystal():
+ _lattice_points.get(self.lattice if self.lattice == 'hP' else \
self.lattice[-1],None),dtype=float)
- def to_lattice(self, *, direction: np.ndarray = None, plane: np.ndarray = None) -> np.ndarray:
+ def to_lattice(self, *,
+ direction: np.ndarray = None,
+ plane: np.ndarray = None) -> np.ndarray:
"""
Calculate lattice vector corresponding to crystal frame direction or plane normal.
@@ -339,7 +340,9 @@ class Crystal():
return np.einsum('il,...l',basis,axis)
- def to_frame(self, *, uvw: np.ndarray = None, hkl: np.ndarray = None) -> np.ndarray:
+ def to_frame(self, *,
+ uvw: np.ndarray = None,
+ hkl: np.ndarray = None) -> np.ndarray:
"""
Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl).
@@ -362,7 +365,8 @@ class Crystal():
return np.einsum('il,...l',basis,axis)
- def kinematics(self, mode: str) -> Dict[str, List[np.ndarray]]:
+ def kinematics(self,
+ mode: str) -> Dict[str, List[np.ndarray]]:
"""
Return crystal kinematics systems.
@@ -621,7 +625,8 @@ class Crystal():
'plane': [m[:,3:6] for m in master]}
- def relation_operations(self, model: str) -> Tuple[str, Rotation]:
+ def relation_operations(self,
+ model: str) -> Tuple[str, Rotation]:
"""
Crystallographic orientation relationships for phase transformations.
diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index d852f0642..8a9a4bbd9 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -3,6 +3,9 @@ import copy
import warnings
import multiprocessing as mp
from functools import partial
+import typing
+from typing import Union, Optional, TextIO, List, Sequence
+from pathlib import Path
import numpy as np
import pandas as pd
@@ -13,7 +16,8 @@ from . import VTK
from . import util
from . import grid_filters
from . import Rotation
-
+from . import Table
+from ._typehints import FloatSequence, IntSequence
class Grid:
"""
@@ -25,30 +29,34 @@ class Grid:
the physical size.
"""
- def __init__(self,material,size,origin=[0.0,0.0,0.0],comments=[]):
+ def __init__(self,
+ material: np.ndarray,
+ size: FloatSequence,
+ origin: FloatSequence = np.zeros(3),
+ comments: Union[str, Sequence[str]] = None):
"""
New geometry definition for grid solvers.
Parameters
----------
- material : numpy.ndarray of shape (:,:,:)
+ material : numpy.ndarray, shape (:,:,:)
Material indices. The shape of the material array defines
the number of cells.
- size : list or numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of grid in meter.
- origin : list or numpy.ndarray of shape (3), optional
- Coordinates of grid origin in meter.
- comments : list of str, optional
+ origin : sequence of float, len (3), optional
+ Coordinates of grid origin in meter. Defaults to [0.0,0.0,0.0].
+ comments : (list of) str, optional
Comments, e.g. history of operations.
"""
self.material = material
- self.size = size
- self.origin = origin
- self.comments = comments
+ self.size = size # type: ignore
+ self.origin = origin # type: ignore
+ self.comments = [] if comments is None else comments # type: ignore
- def __repr__(self):
+ def __repr__(self) -> str:
"""Basic information on grid definition."""
mat_min = np.nanmin(self.material)
mat_max = np.nanmax(self.material)
@@ -62,14 +70,15 @@ class Grid:
])
- def __copy__(self):
+ def __copy__(self) -> 'Grid':
"""Create deep copy."""
return copy.deepcopy(self)
copy = __copy__
- def __eq__(self,other):
+ def __eq__(self,
+ other: object) -> bool:
"""
Test equality of other.
@@ -79,85 +88,91 @@ class Grid:
Grid to compare self against.
"""
- return (np.allclose(other.size,self.size)
+ if not isinstance(other, Grid):
+ return NotImplemented
+ return bool(np.allclose(other.size,self.size)
and np.allclose(other.origin,self.origin)
and np.all(other.cells == self.cells)
and np.all(other.material == self.material))
@property
- def material(self):
+ def material(self) -> np.ndarray:
"""Material indices."""
return self._material
@material.setter
- def material(self,material):
+ def material(self,
+ material: np.ndarray):
if len(material.shape) != 3:
raise ValueError(f'invalid material shape {material.shape}')
- elif material.dtype not in np.sctypes['float'] + np.sctypes['int']:
+ if material.dtype not in np.sctypes['float'] and material.dtype not in np.sctypes['int']:
raise TypeError(f'invalid material data type {material.dtype}')
- else:
- self._material = np.copy(material)
- if self.material.dtype in np.sctypes['float'] and \
- np.all(self.material == self.material.astype(int).astype(float)):
- self._material = self.material.astype(int)
+ self._material = np.copy(material)
+
+ if self.material.dtype in np.sctypes['float'] and \
+ np.all(self.material == self.material.astype(int).astype(float)):
+ self._material = self.material.astype(int)
@property
- def size(self):
+ def size(self) -> np.ndarray:
"""Physical size of grid in meter."""
return self._size
@size.setter
- def size(self,size):
+ def size(self,
+ size: FloatSequence):
if len(size) != 3 or any(np.array(size) < 0):
raise ValueError(f'invalid size {size}')
- else:
- self._size = np.array(size)
+
+ self._size = np.array(size)
@property
- def origin(self):
+ def origin(self) -> np.ndarray:
"""Coordinates of grid origin in meter."""
return self._origin
@origin.setter
- def origin(self,origin):
+ def origin(self,
+ origin: FloatSequence):
if len(origin) != 3:
raise ValueError(f'invalid origin {origin}')
- else:
- self._origin = np.array(origin)
+
+ self._origin = np.array(origin)
@property
- def comments(self):
+ def comments(self) -> List[str]:
"""Comments, e.g. history of operations."""
return self._comments
@comments.setter
- def comments(self,comments):
+ def comments(self,
+ comments: Union[str, Sequence[str]]):
self._comments = [str(c) for c in comments] if isinstance(comments,list) else [str(comments)]
@property
- def cells(self):
+ def cells(self) -> np.ndarray:
"""Number of cells in x,y,z direction."""
return np.asarray(self.material.shape)
@property
- def N_materials(self):
+ def N_materials(self) -> int:
"""Number of (unique) material indices within grid."""
return np.unique(self.material).size
@staticmethod
- def load(fname):
+ def load(fname: Union[str, Path]) -> 'Grid':
"""
Load from VTK image data file.
Parameters
----------
- fname : str or or pathlib.Path
+ fname : str or pathlib.Path
Grid file to read. Valid extension is .vti, which will be appended
if not given.
@@ -178,8 +193,9 @@ class Grid:
comments=comments)
+ @typing. no_type_check
@staticmethod
- def load_ASCII(fname):
+ def load_ASCII(fname)-> 'Grid':
"""
Load from geom file.
@@ -198,15 +214,17 @@ class Grid:
"""
warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.0.0', DeprecationWarning,2)
- try:
+ if isinstance(fname, (str, Path)):
f = open(fname)
- except TypeError:
+ elif isinstance(fname, TextIO):
f = fname
+ else:
+ raise TypeError
f.seek(0)
try:
- header_length,keyword = f.readline().split()[:2]
- header_length = int(header_length)
+ header_length_,keyword = f.readline().split()[:2]
+ header_length = int(header_length_)
except ValueError:
header_length,keyword = (-1, 'invalid')
if not keyword.startswith('head') or header_length < 3:
@@ -216,8 +234,7 @@ class Grid:
content = f.readlines()
for i,line in enumerate(content[:header_length]):
items = line.split('#')[0].lower().strip().split()
- key = items[0] if items else ''
- if key == 'grid':
+ if (key := items[0] if items else '') == 'grid':
cells = np.array([ int(dict(zip(items[1::2],items[2::2]))[i]) for i in ['a','b','c']])
elif key == 'size':
size = np.array([float(dict(zip(items[1::2],items[2::2]))[i]) for i in ['x','y','z']])
@@ -226,19 +243,18 @@ class Grid:
else:
comments.append(line.strip())
- material = np.empty(cells.prod()) # initialize as flat array
+ material = np.empty(int(cells.prod())) # initialize as flat array
i = 0
for line in content[header_length:]:
- items = line.split('#')[0].split()
- if len(items) == 3:
- if items[1].lower() == 'of':
- items = np.ones(int(items[0]))*float(items[2])
+ if len(items := line.split('#')[0].split()) == 3:
+ if items[1].lower() == 'of':
+ material_entry = np.ones(int(items[0]))*float(items[2])
elif items[1].lower() == 'to':
- items = np.linspace(int(items[0]),int(items[2]),
+ material_entry = np.linspace(int(items[0]),int(items[2]),
abs(int(items[2])-int(items[0]))+1,dtype=float)
- else: items = list(map(float,items))
- else: items = list(map(float,items))
- material[i:i+len(items)] = items
+ else: material_entry = list(map(float, items))
+ else: material_entry = list(map(float, items))
+ material[i:i+len(material_entry)] = material_entry
i += len(items)
if i != cells.prod():
@@ -251,13 +267,13 @@ class Grid:
@staticmethod
- def load_Neper(fname):
+ def load_Neper(fname: Union[str, Path]) -> 'Grid':
"""
Load from Neper VTK file.
Parameters
----------
- fname : str, pathlib.Path, or file handle
+ fname : str or pathlib.Path
Geometry file to read.
Returns
@@ -266,7 +282,7 @@ class Grid:
Grid-based geometry from file.
"""
- v = VTK.load(fname,'vtkImageData')
+ v = VTK.load(fname,'ImageData')
cells = np.array(v.vtk_data.GetDimensions())-1
bbox = np.array(v.vtk_data.GetBounds()).reshape(3,2).T
@@ -276,10 +292,10 @@ class Grid:
@staticmethod
- def load_DREAM3D(fname,
- feature_IDs=None,cell_data=None,
- phases='Phases',Euler_angles='EulerAngles',
- base_group=None):
+ def load_DREAM3D(fname: Union[str, Path],
+ feature_IDs: str = None, cell_data: str = None,
+ phases: str = 'Phases', Euler_angles: str = 'EulerAngles',
+ base_group: str = None) -> 'Grid':
"""
Load DREAM.3D (HDF5) file.
@@ -290,24 +306,24 @@ class Grid:
Parameters
----------
- fname : str
+ fname : str or or pathlib.Path
Filename of the DREAM.3D (HDF5) file.
- feature_IDs : str
+ feature_IDs : str, optional
Name of the dataset containing the mapping between cells and
grain-wise data. Defaults to 'None', in which case cell-wise
data is used.
- cell_data : str
+ cell_data : str, optional
Name of the group (folder) containing cell-wise data. Defaults to
None in wich case it is automatically detected.
- phases : str
+ phases : str, optional
Name of the dataset containing the phase ID. It is not used for
grain-wise data, i.e. when feature_IDs is not None.
Defaults to 'Phases'.
- Euler_angles : str
+ Euler_angles : str, optional
Name of the dataset containing the crystallographic orientation as
Euler angles in radians It is not used for grain-wise data, i.e.
when feature_IDs is not None. Defaults to 'EulerAngles'.
- base_group : str
+ base_group : str, optional
Path to the group (folder) that contains geometry (_SIMPL_GEOMETRY),
and grain- or cell-wise data. Defaults to None, in which case
it is set as the path that contains _SIMPL_GEOMETRY/SPACING.
@@ -339,7 +355,9 @@ class Grid:
@staticmethod
- def from_table(table,coordinates,labels):
+ def from_table(table: Table,
+ coordinates: str,
+ labels: Union[str, Sequence[str]]) -> 'Grid':
"""
Create grid from ASCII table.
@@ -350,7 +368,7 @@ class Grid:
coordinates : str
Label of the vector column containing the spatial coordinates.
Need to be ordered (1./x fast, 3./z slow).
- labels : str or list of str
+ labels : (list of) str
Label(s) of the columns containing the material definition.
Each unique combination of values results in one material ID.
@@ -372,28 +390,35 @@ class Grid:
@staticmethod
- def _find_closest_seed(seeds, weights, point):
+ def _find_closest_seed(seeds: np.ndarray,
+ weights: np.ndarray,
+ point: np.ndarray) -> np.integer:
return np.argmin(np.sum((np.broadcast_to(point,(len(seeds),3))-seeds)**2,axis=1) - weights)
@staticmethod
- def from_Laguerre_tessellation(cells,size,seeds,weights,material=None,periodic=True):
+ def from_Laguerre_tessellation(cells: IntSequence,
+ size: FloatSequence,
+ seeds: np.ndarray,
+ weights: FloatSequence,
+ material: IntSequence = None,
+ periodic: bool = True):
"""
Create grid from Laguerre tessellation.
Parameters
----------
- cells : int numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Number of cells in x,y,z direction.
- size : list or numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the grid in meter.
- seeds : numpy.ndarray of shape (:,3)
+ seeds : numpy.ndarray, shape (:,3)
Position of the seed points in meter. All points need to lay within the box.
- weights : numpy.ndarray of shape (seeds.shape[0])
+ weights : sequence of float, len (seeds.shape[0])
Weights of the seeds. Setting all weights to 1.0 gives a standard Voronoi tessellation.
- material : numpy.ndarray of shape (seeds.shape[0]), optional
+ material : sequence of int, len (seeds.shape[0]), optional
Material ID of the seeds.
Defaults to None, in which case materials are consecutively numbered.
- periodic : Boolean, optional
+ periodic : bool, optional
Assume grid to be periodic. Defaults to True.
Returns
@@ -402,13 +427,14 @@ class Grid:
Grid-based geometry from tessellation.
"""
+ weights_p: FloatSequence
if periodic:
weights_p = np.tile(weights,27) # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
seeds_p = np.vstack((seeds -np.array([size[0],0.,0.]),seeds, seeds +np.array([size[0],0.,0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]])))
else:
- weights_p = weights
+ weights_p = np.array(weights,float)
seeds_p = seeds
coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3)
@@ -421,29 +447,33 @@ class Grid:
if periodic: material_ %= len(weights)
- return Grid(material = material_ if material is None else material[material_],
+ return Grid(material = material_ if material is None else np.array(material)[material_],
size = size,
comments = util.execution_stamp('Grid','from_Laguerre_tessellation'),
)
@staticmethod
- def from_Voronoi_tessellation(cells,size,seeds,material=None,periodic=True):
+ def from_Voronoi_tessellation(cells: IntSequence,
+ size: FloatSequence,
+ seeds: np.ndarray,
+ material: IntSequence = None,
+ periodic: bool = True) -> 'Grid':
"""
Create grid from Voronoi tessellation.
Parameters
----------
- cells : int numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Number of cells in x,y,z direction.
- size : list or numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the grid in meter.
- seeds : numpy.ndarray of shape (:,3)
+ seeds : numpy.ndarray, shape (:,3)
Position of the seed points in meter. All points need to lay within the box.
- material : numpy.ndarray of shape (seeds.shape[0]), optional
+ material : sequence of int, len (seeds.shape[0]), optional
Material ID of the seeds.
Defaults to None, in which case materials are consecutively numbered.
- periodic : Boolean, optional
+ periodic : bool, optional
Assume grid to be periodic. Defaults to True.
Returns
@@ -460,7 +490,7 @@ class Grid:
except TypeError:
material_ = tree.query(coords, n_jobs = int(os.environ.get('OMP_NUM_THREADS',4)))[1] # scipy <1.6
- return Grid(material = (material_ if material is None else material[material_]).reshape(cells),
+ return Grid(material = (material_ if material is None else np.array(material)[material_]).reshape(cells),
size = size,
comments = util.execution_stamp('Grid','from_Voronoi_tessellation'),
)
@@ -509,15 +539,20 @@ class Grid:
@staticmethod
- def from_minimal_surface(cells,size,surface,threshold=0.0,periods=1,materials=(0,1)):
+ def from_minimal_surface(cells: IntSequence,
+ size: FloatSequence,
+ surface: str,
+ threshold: float = 0.0,
+ periods: int = 1,
+ materials: IntSequence = (0,1)) -> 'Grid':
"""
Create grid from definition of triply periodic minimal surface.
Parameters
----------
- cells : int numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Number of cells in x,y,z direction.
- size : list or numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the grid in meter.
surface : str
Type of the minimal surface. See notes for details.
@@ -525,7 +560,7 @@ class Grid:
Threshold of the minimal surface. Defaults to 0.0.
periods : integer, optional.
Number of periods per unit cell. Defaults to 1.
- materials : (int, int), optional
+ materials : sequence of int, len (2)
Material IDs. Defaults to (0,1).
Returns
@@ -566,22 +601,21 @@ class Grid:
>>> import numpy as np
>>> import damask
- >>> damask.Grid.from_minimal_surface(np.array([64]*3,int),np.ones(3),
- ... 'Gyroid')
- cells a b c: 64 x 64 x 64
- size x y z: 1.0 x 1.0 x 1.0
- origin x y z: 0.0 0.0 0.0
+ >>> damask.Grid.from_minimal_surface([64]*3,np.ones(3)*1.e-4,'Gyroid')
+ cells : 64 x 64 x 64
+ size : 0.0001 x 0.0001 x 0.0001 / m³
+ origin: 0.0 0.0 0.0 / m
# materials: 2
Minimal surface of 'Neovius' type. non-default material IDs.
>>> import numpy as np
>>> import damask
- >>> damask.Grid.from_minimal_surface(np.array([80]*3,int),np.ones(3),
+ >>> damask.Grid.from_minimal_surface([80]*3,np.ones(3)*5.e-4,
... 'Neovius',materials=(1,5))
- cells a b c: 80 x 80 x 80
- size x y z: 1.0 x 1.0 x 1.0
- origin x y z: 0.0 0.0 0.0
+ cells : 80 x 80 x 80
+ size : 0.0005 x 0.0005 x 0.0005 / m³
+ origin: 0.0 0.0 0.0 / m
# materials: 2 (min: 1, max: 5)
"""
@@ -595,7 +629,9 @@ class Grid:
)
- def save(self,fname,compress=True):
+ def save(self,
+ fname: Union[str, Path],
+ compress: bool = True):
"""
Save as VTK image data file.
@@ -611,10 +647,11 @@ class Grid:
v.add(self.material.flatten(order='F'),'material')
v.add_comments(self.comments)
- v.save(fname if str(fname).endswith('.vti') else str(fname)+'.vti',parallel=False,compress=compress)
+ v.save(fname,parallel=False,compress=compress)
- def save_ASCII(self,fname):
+ def save_ASCII(self,
+ fname: Union[str, TextIO]):
"""
Save as geom file.
@@ -644,26 +681,33 @@ class Grid:
header='\n'.join(header), fmt=format_string, comments='')
- def show(self):
+ def show(self) -> None:
"""Show on screen."""
- VTK.from_rectilinear_grid(self.cells,self.size,self.origin).show()
+ VTK.from_image_data(self.cells,self.size,self.origin).show()
- def add_primitive(self,dimension,center,exponent,
- fill=None,R=Rotation(),inverse=False,periodic=True):
+ def add_primitive(self,
+ dimension: Union[FloatSequence, IntSequence],
+ center: Union[FloatSequence, IntSequence],
+ exponent: Union[FloatSequence, float],
+ fill: int = None,
+ R: Rotation = Rotation(),
+ inverse: bool = False,
+ periodic: bool = True) -> 'Grid':
"""
Insert a primitive geometric object at a given position.
Parameters
----------
- dimension : int or float numpy.ndarray of shape (3)
- Dimension (diameter/side length) of the primitive. If given as
- integers, cell centers are addressed.
- If given as floats, coordinates are addressed.
- center : int or float numpy.ndarray of shape (3)
- Center of the primitive. If given as integers, cell centers are addressed.
- If given as floats, coordinates in space are addressed.
- exponent : numpy.ndarray of shape (3) or float
+ dimension : sequence of int or float, len (3)
+ Dimension (diameter/side length) of the primitive.
+ If given as integers, cell centers are addressed.
+ If given as floats, physical coordinates are addressed.
+ center : sequence of int or float, len (3)
+ Center of the primitive.
+ If given as integers, cell centers are addressed.
+ If given as floats, physical coordinates are addressed.
+ exponent : float or sequence of float, len (3)
Exponents for the three axes.
0 gives octahedron (ǀxǀ^(2^0) + ǀyǀ^(2^0) + ǀzǀ^(2^0) < 1)
1 gives sphere (ǀxǀ^(2^1) + ǀyǀ^(2^1) + ǀzǀ^(2^1) < 1)
@@ -671,10 +715,10 @@ class Grid:
Fill value for primitive. Defaults to material.max()+1.
R : damask.Rotation, optional
Rotation of primitive. Defaults to no rotation.
- inverse : Boolean, optional
+ inverse : bool, optional
Retain original materials within primitive and fill outside.
Defaults to False.
- periodic : Boolean, optional
+ periodic : bool, optional
Assume grid to be periodic. Defaults to True.
Returns
@@ -690,9 +734,9 @@ class Grid:
>>> import damask
>>> g = damask.Grid(np.zeros([64]*3,int), np.ones(3)*1e-4)
>>> g.add_primitive(np.ones(3)*5e-5,np.ones(3)*5e-5,1)
- cells a b c: 64 x 64 x 64
- size x y z: 0.0001 x 0.0001 x 0.0001
- origin x y z: 0.0 0.0 0.0
+ cells : 64 x 64 x 64
+ size : 0.0001 x 0.0001 x 0.0001 / m³
+ origin: 0.0 0.0 0.0 / m
# materials: 2
Add a cube at the origin.
@@ -701,9 +745,9 @@ class Grid:
>>> import damask
>>> g = damask.Grid(np.zeros([64]*3,int), np.ones(3)*1e-4)
>>> g.add_primitive(np.ones(3,int)*32,np.zeros(3),np.inf)
- cells a b c: 64 x 64 x 64
- size x y z: 0.0001 x 0.0001 x 0.0001
- origin x y z: 0.0 0.0 0.0
+ cells : 64 x 64 x 64
+ size : 0.0001 x 0.0001 x 0.0001 / m³
+ origin: 0.0 0.0 0.0 / m
# materials: 2
"""
@@ -734,15 +778,16 @@ class Grid:
)
- def mirror(self,directions,reflect=False):
+ def mirror(self,
+ directions: Sequence[str],
+ reflect: bool = False) -> 'Grid':
"""
Mirror grid along given directions.
Parameters
----------
- directions : iterable containing str
+ directions : (sequence of) {'x', 'y', 'z'}
Direction(s) along which the grid is mirrored.
- Valid entries are 'x', 'y', 'z'.
reflect : bool, optional
Reflect (include) outermost layers. Defaults to False.
@@ -759,17 +804,16 @@ class Grid:
>>> import damask
>>> g = damask.Grid(np.zeros([32]*3,int), np.ones(3)*1e-4)
>>> g.mirror('xy',True)
- cells a b c: 64 x 64 x 32
- size x y z: 0.0002 x 0.0002 x 0.0001
- origin x y z: 0.0 0.0 0.0
+ cells : 64 x 64 x 32
+ size : 0.0002 x 0.0002 x 0.0001 / m³
+ origin: 0.0 0.0 0.0 / m
# materials: 1
"""
- valid = ['x','y','z']
- if not set(directions).issubset(valid):
+ if not set(directions).issubset(valid := ['x', 'y', 'z']):
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified')
- limits = [None,None] if reflect else [-2,0]
+ limits: Sequence[Optional[int]] = [None,None] if reflect else [-2,0]
mat = self.material.copy()
if 'x' in directions:
@@ -786,15 +830,15 @@ class Grid:
)
- def flip(self,directions):
+ def flip(self,
+ directions: Sequence[str]) -> 'Grid':
"""
Flip grid along given directions.
Parameters
----------
- directions : iterable containing str
+ directions : (sequence of) {'x', 'y', 'z'}
Direction(s) along which the grid is flipped.
- Valid entries are 'x', 'y', 'z'.
Returns
-------
@@ -802,11 +846,11 @@ class Grid:
Updated grid-based geometry.
"""
- valid = ['x','y','z']
- if not set(directions).issubset(valid):
+ if not set(directions).issubset(valid := ['x', 'y', 'z']):
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified')
- mat = np.flip(self.material, (valid.index(d) for d in directions if d in valid))
+
+ mat = np.flip(self.material, [valid.index(d) for d in directions if d in valid])
return Grid(material = mat,
size = self.size,
@@ -815,15 +859,17 @@ class Grid:
)
- def scale(self,cells,periodic=True):
+ def scale(self,
+ cells: IntSequence,
+ periodic: bool = True) -> 'Grid':
"""
Scale grid to new cells.
Parameters
----------
- cells : numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Number of cells in x,y,z direction.
- periodic : Boolean, optional
+ periodic : bool, optional
Assume grid to be periodic. Defaults to True.
Returns
@@ -839,9 +885,9 @@ class Grid:
>>> import damask
>>> g = damask.Grid(np.zeros([32]*3,int),np.ones(3)*1e-4)
>>> g.scale(g.cells*2)
- cells a b c: 64 x 64 x 64
- size x y z: 0.0001 x 0.0001 x 0.0001
- origin x y z: 0.0 0.0 0.0
+ cells : 64 x 64 x 64
+ size : 0.0001 x 0.0001 x 0.0001 / m³
+ origin: 0.0 0.0 0.0 / m
# materials: 1
"""
@@ -859,7 +905,10 @@ class Grid:
)
- def clean(self,stencil=3,selection=None,periodic=True):
+ def clean(self,
+ stencil: int = 3,
+ selection: IntSequence = None,
+ periodic: bool = True) -> 'Grid':
"""
Smooth grid by selecting most frequent material index within given stencil at each location.
@@ -867,9 +916,9 @@ class Grid:
----------
stencil : int, optional
Size of smoothing stencil.
- selection : list, optional
+ selection : sequence of int, optional
Field values that can be altered. Defaults to all.
- periodic : Boolean, optional
+ periodic : bool, optional
Assume grid to be periodic. Defaults to True.
Returns
@@ -878,7 +927,7 @@ class Grid:
Updated grid-based geometry.
"""
- def mostFrequent(arr,selection=None):
+ def mostFrequent(arr: np.ndarray, selection = None):
me = arr[arr.size//2]
if selection is None or me in selection:
unique, inverse = np.unique(arr, return_inverse=True)
@@ -899,7 +948,7 @@ class Grid:
)
- def renumber(self):
+ def renumber(self) -> 'Grid':
"""
Renumber sorted material indices as 0,...,N-1.
@@ -918,7 +967,9 @@ class Grid:
)
- def rotate(self,R,fill=None):
+ def rotate(self,
+ R: Rotation,
+ fill: int = None) -> 'Grid':
"""
Rotate grid (pad if required).
@@ -926,7 +977,7 @@ class Grid:
----------
R : damask.Rotation
Rotation to apply to the grid.
- fill : int or float, optional
+ fill : int, optional
Material index to fill the corners. Defaults to material.max() + 1.
Returns
@@ -935,14 +986,13 @@ class Grid:
Updated grid-based geometry.
"""
- if fill is None: fill = np.nanmax(self.material) + 1
- dtype = float if isinstance(fill,float) or self.material.dtype in np.sctypes['float'] else int
-
material = self.material
# These rotations are always applied in the reference coordinate system, i.e. (z,x,z) not (z,x',z'')
# see https://www.cs.utexas.edu/~theshark/courses/cs354/lectures/cs354-14.pdf
for angle,axes in zip(R.as_Euler_angles(degrees=True)[::-1], [(0,1),(1,2),(0,1)]):
- material_temp = ndimage.rotate(material,angle,axes,order=0,prefilter=False,output=dtype,cval=fill)
+ material_temp = ndimage.rotate(material,angle,axes,order=0,prefilter=False,
+ output=self.material.dtype,
+ cval=np.nanmax(self.material) + 1 if fill is None else fill)
# avoid scipy interpolation errors for rotations close to multiples of 90°
material = material_temp if np.prod(material_temp.shape) != np.prod(material.shape) else \
np.rot90(material,k=np.rint(angle/90.).astype(int),axes=axes)
@@ -956,17 +1006,20 @@ class Grid:
)
- def canvas(self,cells=None,offset=None,fill=None):
+ def canvas(self,
+ cells: IntSequence = None,
+ offset: IntSequence = None,
+ fill: int = None) -> 'Grid':
"""
Crop or enlarge/pad grid.
Parameters
----------
- cells : numpy.ndarray of shape (3)
+ cells : sequence of int, len (3), optional
Number of cells x,y,z direction.
- offset : numpy.ndarray of shape (3)
+ offset : sequence of int, len (3), optional
Offset (measured in cells) from old to new grid [0,0,0].
- fill : int or float, optional
+ fill : int, optional
Material index to fill the background. Defaults to material.max() + 1.
Returns
@@ -981,42 +1034,43 @@ class Grid:
>>> import numpy as np
>>> import damask
>>> g = damask.Grid(np.zeros([32]*3,int),np.ones(3)*1e-4)
- >>> g.canvas(np.array([32,32,16],int))
- cells a b c: 33 x 32 x 16
- size x y z: 0.0001 x 0.0001 x 5e-05
- origin x y z: 0.0 0.0 0.0
+ >>> g.canvas([32,32,16])
+ cells : 33 x 32 x 16
+ size : 0.0001 x 0.0001 x 5e-05 / m³
+ origin: 0.0 0.0 0.0 / m
# materials: 1
"""
- if offset is None: offset = 0
- if fill is None: fill = np.nanmax(self.material) + 1
- dtype = float if int(fill) != fill or self.material.dtype in np.sctypes['float'] else int
+ offset_ = np.array(offset,int) if offset is not None else np.zeros(3,int)
+ cells_ = np.array(cells,int) if cells is not None else self.cells
- canvas = np.full(self.cells if cells is None else cells,fill,dtype)
+ canvas = np.full(cells_,np.nanmax(self.material) + 1 if fill is None else fill,self.material.dtype)
- LL = np.clip( offset, 0,np.minimum(self.cells, cells+offset))
- UR = np.clip( offset+cells, 0,np.minimum(self.cells, cells+offset))
- ll = np.clip(-offset, 0,np.minimum( cells,self.cells-offset))
- ur = np.clip(-offset+self.cells,0,np.minimum( cells,self.cells-offset))
+ LL = np.clip( offset_, 0,np.minimum(self.cells, cells_+offset_))
+ UR = np.clip( offset_+cells_, 0,np.minimum(self.cells, cells_+offset_))
+ ll = np.clip(-offset_, 0,np.minimum( cells_,self.cells-offset_))
+ ur = np.clip(-offset_+self.cells,0,np.minimum( cells_,self.cells-offset_))
canvas[ll[0]:ur[0],ll[1]:ur[1],ll[2]:ur[2]] = self.material[LL[0]:UR[0],LL[1]:UR[1],LL[2]:UR[2]]
return Grid(material = canvas,
size = self.size/self.cells*np.asarray(canvas.shape),
- origin = self.origin+offset*self.size/self.cells,
+ origin = self.origin+offset_*self.size/self.cells,
comments = self.comments+[util.execution_stamp('Grid','canvas')],
)
- def substitute(self,from_material,to_material):
+ def substitute(self,
+ from_material: IntSequence,
+ to_material: IntSequence) -> 'Grid':
"""
Substitute material indices.
Parameters
----------
- from_material : iterable of ints
+ from_material : sequence of int
Material indices to be substituted.
- to_material : iterable of ints
+ to_material : sequence of int
New material indices.
Returns
@@ -1025,20 +1079,18 @@ class Grid:
Updated grid-based geometry.
"""
- def mp(entry,mapper):
- return mapper[entry] if entry in mapper else entry
+ material = self.material.copy()
+ for f,t in zip(from_material,to_material): # ToDo Python 3.10 has strict mode for zip
+ material[self.material==f] = t
- mp = np.vectorize(mp)
- mapper = dict(zip(from_material,to_material))
-
- return Grid(material = mp(self.material,mapper).reshape(self.cells),
+ return Grid(material = material,
size = self.size,
origin = self.origin,
comments = self.comments+[util.execution_stamp('Grid','substitute')],
)
- def sort(self):
+ def sort(self) -> 'Grid':
"""
Sort material indices such that min(material) is located at (0,0,0).
@@ -1060,7 +1112,11 @@ class Grid:
)
- def vicinity_offset(self,vicinity=1,offset=None,trigger=[],periodic=True):
+ def vicinity_offset(self,
+ vicinity: int = 1,
+ offset: int = None,
+ trigger: IntSequence = [],
+ periodic: bool = True) -> 'Grid':
"""
Offset material index of points in the vicinity of xxx.
@@ -1076,10 +1132,10 @@ class Grid:
offset : int, optional
Offset (positive or negative) to tag material indices,
defaults to material.max()+1.
- trigger : list of ints, optional
+ trigger : sequence of int, optional
List of material indices that trigger a change.
Defaults to [], meaning that any different neighbor triggers a change.
- periodic : Boolean, optional
+ periodic : bool, optional
Assume grid to be periodic. Defaults to True.
Returns
@@ -1088,8 +1144,7 @@ class Grid:
Updated grid-based geometry.
"""
- def tainted_neighborhood(stencil,trigger):
-
+ def tainted_neighborhood(stencil: np.ndarray, trigger):
me = stencil[stencil.shape[0]//2]
return np.any(stencil != me if len(trigger) == 0 else
np.in1d(stencil,np.array(list(set(trigger) - {me}))))
@@ -1108,17 +1163,19 @@ class Grid:
)
- def get_grain_boundaries(self,periodic=True,directions='xyz'):
+ def get_grain_boundaries(self,
+ periodic: bool = True,
+ directions: Sequence[str] = 'xyz') -> VTK:
"""
Create VTK unstructured grid containing grain boundaries.
Parameters
----------
- periodic : Boolean, optional
+ periodic : bool, optional
Assume grid to be periodic. Defaults to True.
- directions : iterable containing str, optional
+ directions : (sequence of) {'x', 'y', 'z'}, optional
Direction(s) along which the boundaries are determined.
- Valid entries are 'x', 'y', 'z'. Defaults to 'xyz'.
+ Defaults to 'xyz'.
Returns
-------
@@ -1126,8 +1183,7 @@ class Grid:
VTK-based geometry of grain boundary network.
"""
- valid = ['x','y','z']
- if not set(directions).issubset(valid):
+ if not set(directions).issubset(valid := ['x', 'y', 'z']):
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified')
o = [[0, self.cells[0]+1, np.prod(self.cells[:2]+1)+self.cells[0]+1, np.prod(self.cells[:2]+1)],
diff --git a/python/damask/_orientation.py b/python/damask/_orientation.py
index 2fc2a7d4a..b7a43e0fb 100644
--- a/python/damask/_orientation.py
+++ b/python/damask/_orientation.py
@@ -393,8 +393,8 @@ class Orientation(Rotation,Crystal):
Returns
-------
- in : numpy.ndarray of quaternion.shape
- Boolean array indicating whether Rodrigues-Frank vector falls into fundamental zone.
+ in : numpy.ndarray of bool, quaternion.shape
+ Whether Rodrigues-Frank vector falls into fundamental zone.
Notes
-----
@@ -437,8 +437,8 @@ class Orientation(Rotation,Crystal):
Returns
-------
- in : numpy.ndarray of quaternion.shape
- Boolean array indicating whether Rodrigues-Frank vector falls into disorientation FZ.
+ in : numpy.ndarray of bool, quaternion.shape
+ Whether Rodrigues-Frank vector falls into disorientation FZ.
References
----------
@@ -651,8 +651,8 @@ class Orientation(Rotation,Crystal):
Returns
-------
- in : numpy.ndarray of shape (...)
- Boolean array indicating whether vector falls into SST.
+ in : numpy.ndarray, shape (...)
+ Whether vector falls into SST.
"""
if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3:
diff --git a/python/damask/_result.py b/python/damask/_result.py
index f47a7da80..02d4174c9 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -981,7 +981,7 @@ class Result:
t = 'tensor'
if o is None: o = 'fro'
else:
- raise ValueError(f'invalid norm order {ord}')
+ raise ValueError(f'invalid shape of {x["label"]}')
return {
'data': np.linalg.norm(x['data'],ord=o,axis=axis,keepdims=True),
@@ -1817,7 +1817,7 @@ class Result:
output : (list of) str, optional
Names of the datasets to export to the file.
Defaults to '*', in which case all datasets are exported.
- overwrite : boolean, optional
+ overwrite : bool, optional
Overwrite existing configuration files.
Defaults to False.
diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index ac921d70a..8e5f7f7f9 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -671,7 +671,7 @@ class Rotation:
----------
q : numpy.ndarray of shape (...,4)
Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1, q_0 ≥ 0.
- accept_homomorph : boolean, optional
+ accept_homomorph : bool, optional
Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere).
Defaults to False.
P : int ∈ {-1,1}, optional
@@ -706,7 +706,7 @@ class Rotation:
phi : numpy.ndarray of shape (...,3)
Euler angles (φ_1 ∈ [0,2π], ϕ ∈ [0,π], φ_2 ∈ [0,2π])
or (φ_1 ∈ [0,360], ϕ ∈ [0,180], φ_2 ∈ [0,360]) if degrees == True.
- degrees : boolean, optional
+ degrees : bool, optional
Euler angles are given in degrees. Defaults to False.
Notes
@@ -737,9 +737,9 @@ class Rotation:
axis_angle : numpy.ndarray of shape (...,4)
Axis and angle (n_1, n_2, n_3, ω) with ǀnǀ = 1 and ω ∈ [0,π]
or ω ∈ [0,180] if degrees == True.
- degrees : boolean, optional
+ degrees : bool, optional
Angle ω is given in degrees. Defaults to False.
- normalize: boolean, optional
+ normalize: bool, optional
Allow ǀnǀ ≠ 1. Defaults to False.
P : int ∈ {-1,1}, optional
Sign convention. Defaults to -1.
@@ -773,9 +773,9 @@ class Rotation:
----------
basis : numpy.ndarray of shape (...,3,3)
Three three-dimensional lattice basis vectors.
- orthonormal : boolean, optional
+ orthonormal : bool, optional
Basis is strictly orthonormal, i.e. is free of stretch components. Defaults to True.
- reciprocal : boolean, optional
+ reciprocal : bool, optional
Basis vectors are given in reciprocal (instead of real) space. Defaults to False.
"""
@@ -812,8 +812,7 @@ class Rotation:
return Rotation.from_basis(R)
@staticmethod
- def from_parallel(a,b,
- **kwargs):
+ def from_parallel(a,b):
"""
Initialize from pairs of two orthogonal lattice basis vectors.
@@ -851,7 +850,7 @@ class Rotation:
----------
rho : numpy.ndarray of shape (...,4)
Rodrigues–Frank vector (n_1, n_2, n_3, tan(ω/2)) with ǀnǀ = 1 and ω ∈ [0,π].
- normalize : boolean, optional
+ normalize : bool, optional
Allow ǀnǀ ≠ 1. Defaults to False.
P : int ∈ {-1,1}, optional
Sign convention. Defaults to -1.
@@ -963,8 +962,7 @@ class Rotation:
N = 500,
degrees = True,
fractions = True,
- rng_seed = None,
- **kwargs):
+ rng_seed = None):
"""
Sample discrete values from a binned orientation distribution function (ODF).
@@ -977,9 +975,9 @@ class Rotation:
N : integer, optional
Number of discrete orientations to be sampled from the given ODF.
Defaults to 500.
- degrees : boolean, optional
+ degrees : bool, optional
Euler space grid coordinates are in degrees. Defaults to True.
- fractions : boolean, optional
+ fractions : bool, optional
ODF values correspond to volume fractions, not probability densities.
Defaults to True.
rng_seed: {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
@@ -1033,7 +1031,7 @@ class Rotation:
Standard deviation of (Gaussian) misorientation distribution.
N : int, optional
Number of samples. Defaults to 500.
- degrees : boolean, optional
+ degrees : bool, optional
sigma is given in degrees. Defaults to True.
rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator.
@@ -1072,7 +1070,7 @@ class Rotation:
Defaults to 0.
N : int, optional
Number of samples. Defaults to 500.
- degrees : boolean, optional
+ degrees : bool, optional
sigma, alpha, and beta are given in degrees.
rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator.
diff --git a/python/damask/_table.py b/python/damask/_table.py
index a65971f39..1572c4f76 100644
--- a/python/damask/_table.py
+++ b/python/damask/_table.py
@@ -1,15 +1,21 @@
import re
import copy
+from pathlib import Path
+from typing import Union, Tuple, List
import pandas as pd
import numpy as np
+from ._typehints import FileHandle
from . import util
class Table:
"""Manipulate multi-dimensional spreadsheet-like data."""
- def __init__(self,data,shapes,comments=None):
+ def __init__(self,
+ data: np.ndarray,
+ shapes: dict,
+ comments: Union[str, list] = None):
"""
New spreadsheet.
@@ -30,7 +36,7 @@ class Table:
self._relabel('uniform')
- def __repr__(self):
+ def __repr__(self) -> str:
"""Brief overview."""
self._relabel('shapes')
data_repr = self.data.__repr__()
@@ -38,7 +44,8 @@ class Table:
return '\n'.join(['# '+c for c in self.comments])+'\n'+data_repr
- def __getitem__(self,item):
+ def __getitem__(self,
+ item: Union[slice, Tuple[slice, ...]]) -> 'Table':
"""
Slice the Table according to item.
@@ -85,19 +92,21 @@ class Table:
comments=self.comments)
- def __len__(self):
+ def __len__(self) -> int:
"""Number of rows."""
return len(self.data)
- def __copy__(self):
+ def __copy__(self) -> 'Table':
"""Create deep copy."""
return copy.deepcopy(self)
copy = __copy__
- def _label(self,what,how):
+ def _label(self,
+ what: Union[str, List[str]],
+ how: str) -> List[str]:
"""
Expand labels according to data shape.
@@ -105,7 +114,7 @@ class Table:
----------
what : str or list
Labels to expand.
- how : str
+ how : {'uniform, 'shapes', 'linear'}
Mode of labeling.
'uniform' ==> v v v
'shapes' ==> 3:v v v
@@ -128,30 +137,38 @@ class Table:
return labels
- def _relabel(self,how):
+ def _relabel(self,
+ how: str):
"""
Modify labeling of data in-place.
Parameters
----------
- how : str
+ how : {'uniform, 'shapes', 'linear'}
Mode of labeling.
'uniform' ==> v v v
'shapes' ==> 3:v v v
'linear' ==> 1_v 2_v 3_v
"""
- self.data.columns = self._label(self.shapes,how)
+ self.data.columns = self._label(self.shapes,how) #type: ignore
- def _add_comment(self,label,shape,info):
+ def _add_comment(self,
+ label: str,
+ shape: Tuple[int, ...],
+ info: str = None):
if info is not None:
specific = f'{label}{" "+str(shape) if np.prod(shape,dtype=int) > 1 else ""}: {info}'
general = util.execution_stamp('Table')
self.comments.append(f'{specific} / {general}')
- def isclose(self,other,rtol=1e-5,atol=1e-8,equal_nan=True):
+ def isclose(self,
+ other: 'Table',
+ rtol: float = 1e-5,
+ atol: float = 1e-8,
+ equal_nan: bool = True) -> np.ndarray:
"""
Report where values are approximately equal to corresponding ones of other Table.
@@ -179,7 +196,11 @@ class Table:
equal_nan=equal_nan)
- def allclose(self,other,rtol=1e-5,atol=1e-8,equal_nan=True):
+ def allclose(self,
+ other: 'Table',
+ rtol: float = 1e-5,
+ atol: float = 1e-8,
+ equal_nan: bool = True) -> bool:
"""
Test whether all values are approximately equal to corresponding ones of other Table.
@@ -208,7 +229,7 @@ class Table:
@staticmethod
- def load(fname):
+ def load(fname: FileHandle) -> 'Table':
"""
Load from ASCII table file.
@@ -229,11 +250,8 @@ class Table:
Table data from file.
"""
- try:
- f = open(fname)
- except TypeError:
- f = fname
- f.seek(0)
+ f = open(fname) if isinstance(fname, (str, Path)) else fname
+ f.seek(0)
comments = []
line = f.readline().strip()
@@ -261,7 +279,7 @@ class Table:
@staticmethod
- def load_ang(fname):
+ def load_ang(fname: FileHandle) -> 'Table':
"""
Load from ang file.
@@ -286,11 +304,8 @@ class Table:
Table data from file.
"""
- try:
- f = open(fname)
- except TypeError:
- f = fname
- f.seek(0)
+ f = open(fname) if isinstance(fname, (str, Path)) else fname
+ f.seek(0)
content = f.readlines()
@@ -304,19 +319,19 @@ class Table:
data = np.loadtxt(content)
shapes = {'eu':3, 'pos':2, 'IQ':1, 'CI':1, 'ID':1, 'intensity':1, 'fit':1}
- remainder = data.shape[1]-sum(shapes.values())
- if remainder > 0: # 3.8 can do: if (remainder := data.shape[1]-sum(shapes.values())) > 0
+ if (remainder := data.shape[1]-sum(shapes.values())) > 0:
shapes['unknown'] = remainder
return Table(data,shapes,comments)
@property
- def labels(self):
+ def labels(self) -> List[Tuple[int, ...]]:
return list(self.shapes)
- def get(self,label):
+ def get(self,
+ label: str) -> np.ndarray:
"""
Get column data.
@@ -336,7 +351,10 @@ class Table:
return data.astype(type(data.flatten()[0]))
- def set(self,label,data,info=None):
+ def set(self,
+ label: str,
+ data: np.ndarray,
+ info: str = None) -> 'Table':
"""
Set column data.
@@ -356,9 +374,8 @@ class Table:
"""
dup = self.copy()
- dup._add_comment(label,data.shape[1:],info)
- m = re.match(r'(.*)\[((\d+,)*(\d+))\]',label)
- if m:
+ dup._add_comment(label, data.shape[1:], info)
+ if m := re.match(r'(.*)\[((\d+,)*(\d+))\]',label):
key = m.group(1)
idx = np.ravel_multi_index(tuple(map(int,m.group(2).split(","))),
self.shapes[key])
@@ -369,7 +386,10 @@ class Table:
return dup
- def add(self,label,data,info=None):
+ def add(self,
+ label: str,
+ data: np.ndarray,
+ info: str = None) -> 'Table':
"""
Add column data.
@@ -401,7 +421,8 @@ class Table:
return dup
- def delete(self,label):
+ def delete(self,
+ label: str) -> 'Table':
"""
Delete column data.
@@ -422,7 +443,10 @@ class Table:
return dup
- def rename(self,old,new,info=None):
+ def rename(self,
+ old: Union[str, List[str]],
+ new: Union[str, List[str]],
+ info: str = None) -> 'Table':
"""
Rename column data.
@@ -448,7 +472,9 @@ class Table:
return dup
- def sort_by(self,labels,ascending=True):
+ def sort_by(self,
+ labels: Union[str, List[str]],
+ ascending: Union[bool, List[bool]] = True) -> 'Table':
"""
Sort table by values of given labels.
@@ -467,8 +493,7 @@ class Table:
"""
labels_ = [labels] if isinstance(labels,str) else labels.copy()
for i,l in enumerate(labels_):
- m = re.match(r'(.*)\[((\d+,)*(\d+))\]',l)
- if m:
+ if m := re.match(r'(.*)\[((\d+,)*(\d+))\]',l):
idx = np.ravel_multi_index(tuple(map(int,m.group(2).split(','))),
self.shapes[m.group(1)])
labels_[i] = f'{1+idx}_{m.group(1)}'
@@ -481,7 +506,8 @@ class Table:
return dup
- def append(self,other):
+ def append(self,
+ other: 'Table') -> 'Table':
"""
Append other table vertically (similar to numpy.vstack).
@@ -500,13 +526,14 @@ class Table:
"""
if self.shapes != other.shapes or not self.data.columns.equals(other.data.columns):
raise KeyError('Labels or shapes or order do not match')
- else:
- dup = self.copy()
- dup.data = dup.data.append(other.data,ignore_index=True)
- return dup
+
+ dup = self.copy()
+ dup.data = dup.data.append(other.data,ignore_index=True)
+ return dup
- def join(self,other):
+ def join(self,
+ other: 'Table') -> 'Table':
"""
Append other table horizontally (similar to numpy.hstack).
@@ -525,15 +552,16 @@ class Table:
"""
if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]:
raise KeyError('Duplicated keys or row count mismatch')
- else:
- dup = self.copy()
- dup.data = dup.data.join(other.data)
- for key in other.shapes:
- dup.shapes[key] = other.shapes[key]
- return dup
+
+ dup = self.copy()
+ dup.data = dup.data.join(other.data)
+ for key in other.shapes:
+ dup.shapes[key] = other.shapes[key]
+ return dup
- def save(self,fname):
+ def save(self,
+ fname: FileHandle):
"""
Save as plain text file.
@@ -543,9 +571,8 @@ class Table:
Filename or file for writing.
"""
- seen = set()
labels = []
- for l in [x for x in self.data.columns if not (x in seen or seen.add(x))]:
+ for l in list(dict.fromkeys(self.data.columns)):
if self.shapes[l] == (1,):
labels.append(f'{l}')
elif len(self.shapes[l]) == 1:
@@ -555,10 +582,7 @@ class Table:
labels += [f'{util.srepr(self.shapes[l],"x")}:{i+1}_{l}' \
for i in range(np.prod(self.shapes[l]))]
- try:
- fhandle = open(fname,'w',newline='\n')
- except TypeError:
- fhandle = fname
+ f = open(fname,'w',newline='\n') if isinstance(fname, (str, Path)) else fname
- fhandle.write('\n'.join([f'# {c}' for c in self.comments] + [' '.join(labels)])+'\n')
- self.data.to_csv(fhandle,sep=' ',na_rep='nan',index=False,header=False)
+ f.write('\n'.join([f'# {c}' for c in self.comments] + [' '.join(labels)])+'\n')
+ self.data.to_csv(f,sep=' ',na_rep='nan',index=False,header=False)
diff --git a/python/damask/_typehints.py b/python/damask/_typehints.py
new file mode 100644
index 000000000..67e920957
--- /dev/null
+++ b/python/damask/_typehints.py
@@ -0,0 +1,11 @@
+"""Functionality for typehints."""
+
+from typing import Sequence, Union, TextIO
+from pathlib import Path
+
+import numpy as np
+
+
+FloatSequence = Union[np.ndarray,Sequence[float]]
+IntSequence = Union[np.ndarray,Sequence[int]]
+FileHandle = Union[TextIO, str, Path]
diff --git a/python/damask/_vtk.py b/python/damask/_vtk.py
index cbf70c37a..3d9e5011c 100644
--- a/python/damask/_vtk.py
+++ b/python/damask/_vtk.py
@@ -2,6 +2,7 @@ import os
import warnings
import multiprocessing as mp
from pathlib import Path
+from typing import Union, Literal, List
import numpy as np
import vtk
@@ -9,6 +10,7 @@ from vtk.util.numpy_support import numpy_to_vtk as np_to_vtk
from vtk.util.numpy_support import numpy_to_vtkIdTypeArray as np_to_vtkIdTypeArray
from vtk.util.numpy_support import vtk_to_numpy as vtk_to_np
+from ._typehints import FloatSequence, IntSequence
from . import util
from . import Table
@@ -20,7 +22,8 @@ class VTK:
High-level interface to VTK.
"""
- def __init__(self,vtk_data):
+ def __init__(self,
+ vtk_data: vtk.vtkDataSet):
"""
New spatial visualization.
@@ -28,15 +31,17 @@ class VTK:
----------
vtk_data : subclass of vtk.vtkDataSet
Description of geometry and topology, optionally with attached data.
- Valid types are vtk.vtkRectilinearGrid, vtk.vtkUnstructuredGrid,
- or vtk.vtkPolyData.
+ Valid types are vtk.vtkImageData, vtk.vtkUnstructuredGrid,
+ vtk.vtkPolyData, and vtk.vtkRectilinearGrid.
"""
self.vtk_data = vtk_data
@staticmethod
- def from_image_data(cells,size,origin=np.zeros(3)):
+ def from_image_data(cells: IntSequence,
+ size: FloatSequence,
+ origin: FloatSequence = np.zeros(3)) -> 'VTK':
"""
Create VTK of type vtk.vtkImageData.
@@ -60,13 +65,15 @@ class VTK:
vtk_data = vtk.vtkImageData()
vtk_data.SetDimensions(*(np.array(cells)+1))
vtk_data.SetOrigin(*(np.array(origin)))
- vtk_data.SetSpacing(*(size/cells))
+ vtk_data.SetSpacing(*(np.array(size)/np.array(cells)))
return VTK(vtk_data)
@staticmethod
- def from_rectilinear_grid(grid,size,origin=np.zeros(3)):
+ def from_rectilinear_grid(grid: np.ndarray,
+ size: FloatSequence,
+ origin: FloatSequence = np.zeros(3)) -> 'VTK':
"""
Create VTK of type vtk.vtkRectilinearGrid.
@@ -98,7 +105,9 @@ class VTK:
@staticmethod
- def from_unstructured_grid(nodes,connectivity,cell_type):
+ def from_unstructured_grid(nodes: np.ndarray,
+ connectivity: np.ndarray,
+ cell_type: str) -> 'VTK':
"""
Create VTK of type vtk.vtkUnstructuredGrid.
@@ -138,7 +147,7 @@ class VTK:
@staticmethod
- def from_poly_data(points):
+ def from_poly_data(points: np.ndarray) -> 'VTK':
"""
Create VTK of type vtk.polyData.
@@ -172,15 +181,17 @@ class VTK:
@staticmethod
- def load(fname,dataset_type=None):
+ def load(fname: Union[str, Path],
+ dataset_type: Literal['ImageData', 'UnstructuredGrid', 'PolyData'] = None) -> 'VTK':
"""
Load from VTK file.
Parameters
----------
fname : str or pathlib.Path
- Filename for reading. Valid extensions are .vti, .vtr, .vtu, .vtp, and .vtk.
- dataset_type : {'vtkImageData', ''vtkRectilinearGrid', 'vtkUnstructuredGrid', 'vtkPolyData'}, optional
+ Filename for reading.
+ Valid extensions are .vti, .vtr, .vtu, .vtp, and .vtk.
+ dataset_type : {'ImageData', 'UnstructuredGrid', 'PolyData'}, optional
Name of the vtk.vtkDataSet subclass when opening a .vtk file.
Returns
@@ -191,8 +202,7 @@ class VTK:
"""
if not os.path.isfile(fname): # vtk has a strange error handling
raise FileNotFoundError(f'No such file: {fname}')
- ext = Path(fname).suffix
- if ext == '.vtk' or dataset_type is not None:
+ if (ext := Path(fname).suffix) == '.vtk' or dataset_type is not None:
reader = vtk.vtkGenericDataObjectReader()
reader.SetFileName(str(fname))
if dataset_type is None:
@@ -234,7 +244,11 @@ class VTK:
def _write(writer):
"""Wrapper for parallel writing."""
writer.Write()
- def save(self,fname,parallel=True,compress=True):
+
+ def save(self,
+ fname: Union[str, Path],
+ parallel: bool = True,
+ compress: bool = True):
"""
Save as VTK file.
@@ -242,7 +256,7 @@ class VTK:
----------
fname : str or pathlib.Path
Filename for writing.
- parallel : boolean, optional
+ parallel : bool, optional
Write data in parallel background process. Defaults to True.
compress : bool, optional
Compress with zlib algorithm. Defaults to True.
@@ -280,7 +294,9 @@ class VTK:
# Check https://blog.kitware.com/ghost-and-blanking-visibility-changes/ for missing data
# Needs support for damask.Table
- def add(self,data,label=None):
+ def add(self,
+ data: Union[np.ndarray, np.ma.MaskedArray],
+ label: str = None):
"""
Add data to either cells or points.
@@ -327,7 +343,8 @@ class VTK:
raise TypeError
- def get(self,label):
+ def get(self,
+ label: str) -> np.ndarray:
"""
Get either cell or point data.
@@ -369,7 +386,7 @@ class VTK:
raise ValueError(f'Array "{label}" not found.')
- def get_comments(self):
+ def get_comments(self) -> List[str]:
"""Return the comments."""
fielddata = self.vtk_data.GetFieldData()
for a in range(fielddata.GetNumberOfArrays()):
@@ -379,7 +396,8 @@ class VTK:
return []
- def set_comments(self,comments):
+ def set_comments(self,
+ comments: Union[str, List[str]]):
"""
Set comments.
@@ -396,7 +414,8 @@ class VTK:
self.vtk_data.GetFieldData().AddArray(s)
- def add_comments(self,comments):
+ def add_comments(self,
+ comments: Union[str, List[str]]):
"""
Add comments.
@@ -409,7 +428,7 @@ class VTK:
self.set_comments(self.get_comments() + ([comments] if isinstance(comments,str) else comments))
- def __repr__(self):
+ def __repr__(self) -> str:
"""ASCII representation of the VTK data."""
writer = vtk.vtkDataSetWriter()
writer.SetHeader(f'# {util.execution_stamp("VTK")}')
@@ -436,28 +455,30 @@ class VTK:
width = tk.winfo_screenwidth()
height = tk.winfo_screenheight()
tk.destroy()
- except Exception as e:
+ except Exception:
width = 1024
height = 768
mapper = vtk.vtkDataSetMapper()
mapper.SetInputData(self.vtk_data)
+
actor = vtk.vtkActor()
actor.SetMapper(mapper)
+ actor.GetProperty().SetColor(230/255,150/255,68/255)
ren = vtk.vtkRenderer()
+ ren.AddActor(actor)
+ ren.SetBackground(67/255,128/255,208/255)
window = vtk.vtkRenderWindow()
window.AddRenderer(ren)
-
- ren.AddActor(actor)
- ren.SetBackground(0.2,0.2,0.2)
-
window.SetSize(width,height)
+ window.SetWindowName(util.execution_stamp('VTK','show'))
iren = vtk.vtkRenderWindowInteractor()
iren.SetRenderWindow(window)
-
- iren.Initialize()
- window.Render()
- iren.Start()
+ if os.name == 'posix' and 'DISPLAY' not in os.environ:
+ print('Found no rendering device')
+ else:
+ window.Render()
+ iren.Start()
diff --git a/python/damask/grid_filters.py b/python/damask/grid_filters.py
index 42b5a16c4..e2178a4b6 100644
--- a/python/damask/grid_filters.py
+++ b/python/damask/grid_filters.py
@@ -12,21 +12,25 @@ the following operations are required for tensorial data:
"""
-from typing import Sequence, Tuple, Union
+from typing import Tuple as _Tuple
from scipy import spatial as _spatial
import numpy as _np
+from ._typehints import FloatSequence as _FloatSequence, IntSequence as _IntSequence
-def _ks(size: _np.ndarray, cells: Union[_np.ndarray,Sequence[int]], first_order: bool = False) -> _np.ndarray:
+
+def _ks(size: _FloatSequence,
+ cells: _IntSequence,
+ first_order: bool = False) -> _np.ndarray:
"""
Get wave numbers operator.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- cells : numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Number of cells.
first_order : bool, optional
Correction for first order derivatives, defaults to False.
@@ -45,20 +49,21 @@ def _ks(size: _np.ndarray, cells: Union[_np.ndarray,Sequence[int]], first_order:
return _np.stack(_np.meshgrid(k_sk,k_sj,k_si,indexing = 'ij'), axis=-1)
-def curl(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
+def curl(size: _FloatSequence,
+ f: _np.ndarray) -> _np.ndarray:
u"""
Calculate curl of a vector or tensor field in Fourier space.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- f : numpy.ndarray of shape (:,:,:,3) or (:,:,:,3,3)
+ f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
Periodic field of which the curl is calculated.
Returns
-------
- ∇ × f : numpy.ndarray
+ ∇ × f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
Curl of f.
"""
@@ -76,20 +81,21 @@ def curl(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
return _np.fft.irfftn(curl_,axes=(0,1,2),s=f.shape[:3])
-def divergence(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
+def divergence(size: _FloatSequence,
+ f: _np.ndarray) -> _np.ndarray:
u"""
Calculate divergence of a vector or tensor field in Fourier space.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- f : numpy.ndarray of shape (:,:,:,3) or (:,:,:,3,3)
+ f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
Periodic field of which the divergence is calculated.
Returns
-------
- ∇ · f : numpy.ndarray
+ ∇ · f : numpy.ndarray, shape (:,:,:,1) or (:,:,:,3)
Divergence of f.
"""
@@ -103,20 +109,21 @@ def divergence(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
return _np.fft.irfftn(div_,axes=(0,1,2),s=f.shape[:3])
-def gradient(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
+def gradient(size: _FloatSequence,
+ f: _np.ndarray) -> _np.ndarray:
u"""
- Calculate gradient of a scalar or vector fieldin Fourier space.
+ Calculate gradient of a scalar or vector field in Fourier space.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- f : numpy.ndarray of shape (:,:,:,1) or (:,:,:,3)
+ f : numpy.ndarray, shape (:,:,:,1) or (:,:,:,3)
Periodic field of which the gradient is calculated.
Returns
-------
- ∇ f : numpy.ndarray
+ ∇ f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
Divergence of f.
"""
@@ -130,29 +137,30 @@ def gradient(size: _np.ndarray, f: _np.ndarray) -> _np.ndarray:
return _np.fft.irfftn(grad_,axes=(0,1,2),s=f.shape[:3])
-def coordinates0_point(cells: Union[ _np.ndarray,Sequence[int]],
- size: _np.ndarray,
- origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+def coordinates0_point(cells: _IntSequence,
+ size: _FloatSequence,
+ origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
"""
Cell center positions (undeformed).
Parameters
----------
- cells : numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Number of cells.
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- origin : numpy.ndarray, optional
+ origin : sequence of float, len(3), optional
Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
Returns
-------
- x_p_0 : numpy.ndarray
+ x_p_0 : numpy.ndarray, shape (:,:,:,3)
Undeformed cell center coordinates.
"""
- start = origin + size/_np.array(cells)*.5
- end = origin + size - size/_np.array(cells)*.5
+ size_ = _np.array(size,float)
+ start = origin + size_/_np.array(cells,int)*.5
+ end = origin + size_ - size_/_np.array(cells,int)*.5
return _np.stack(_np.meshgrid(_np.linspace(start[0],end[0],cells[0]),
_np.linspace(start[1],end[1],cells[1]),
@@ -160,24 +168,25 @@ def coordinates0_point(cells: Union[ _np.ndarray,Sequence[int]],
axis = -1)
-def displacement_fluct_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_fluct_point(size: _FloatSequence,
+ F: _np.ndarray) -> _np.ndarray:
"""
Cell center displacement field from fluctuation part of the deformation gradient field.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
Returns
-------
- u_p_fluct : numpy.ndarray
+ u_p_fluct : numpy.ndarray, shape (:,:,:,3)
Fluctuating part of the cell center displacements.
"""
- integrator = 0.5j*size/_np.pi
+ integrator = 0.5j*_np.array(size,float)/_np.pi
k_s = _ks(size,F.shape[:3],False)
k_s_squared = _np.einsum('...l,...l',k_s,k_s)
@@ -192,20 +201,21 @@ def displacement_fluct_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
return _np.fft.irfftn(displacement,axes=(0,1,2),s=F.shape[:3])
-def displacement_avg_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_avg_point(size: _FloatSequence,
+ F: _np.ndarray) -> _np.ndarray:
"""
Cell center displacement field from average part of the deformation gradient field.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
Returns
-------
- u_p_avg : numpy.ndarray
+ u_p_avg : numpy.ndarray, shape (:,:,:,3)
Average part of the cell center displacements.
"""
@@ -213,42 +223,45 @@ def displacement_avg_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),coordinates0_point(F.shape[:3],size))
-def displacement_point(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_point(size: _FloatSequence,
+ F: _np.ndarray) -> _np.ndarray:
"""
Cell center displacement field from deformation gradient field.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
Returns
-------
- u_p : numpy.ndarray
+ u_p : numpy.ndarray, shape (:,:,:,3)
Cell center displacements.
"""
return displacement_avg_point(size,F) + displacement_fluct_point(size,F)
-def coordinates_point(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+def coordinates_point(size: _FloatSequence,
+ F: _np.ndarray,
+ origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
"""
Cell center positions.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
- origin : numpy.ndarray of shape (3), optional
+ origin : sequence of float, len(3), optional
Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
Returns
-------
- x_p : numpy.ndarray
+ x_p : numpy.ndarray, shape (:,:,:,3)
Cell center coordinates.
"""
@@ -256,14 +269,14 @@ def coordinates_point(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _
def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
- ordered: bool = True) -> Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
+ ordered: bool = True) -> _Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
"""
Return grid 'DNA', i.e. cells, size, and origin from 1D array of point positions.
Parameters
----------
- coordinates0 : numpy.ndarray of shape (:,3)
- Undeformed cell coordinates.
+ coordinates0 : numpy.ndarray, shape (:,3)
+ Undeformed cell center coordinates.
ordered : bool, optional
Expect coordinates0 data to be ordered (x fast, z slow).
Defaults to True.
@@ -277,7 +290,7 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
coords = [_np.unique(coordinates0[:,i]) for i in range(3)]
mincorner = _np.array(list(map(min,coords)))
maxcorner = _np.array(list(map(max,coords)))
- cells = _np.array(list(map(len,coords)),'i')
+ cells = _np.array(list(map(len,coords)),int)
size = cells/_np.maximum(cells-1,1) * (maxcorner-mincorner)
delta = size/cells
origin = mincorner - delta*.5
@@ -305,24 +318,24 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
return (cells,size,origin)
-def coordinates0_node(cells: Union[_np.ndarray,Sequence[int]],
- size: _np.ndarray,
- origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+def coordinates0_node(cells: _IntSequence,
+ size: _FloatSequence,
+ origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
"""
Nodal positions (undeformed).
Parameters
----------
- cells : numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Number of cells.
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- origin : numpy.ndarray of shape (3), optional
+ origin : sequence of float, len(3), optional
Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
Returns
-------
- x_n_0 : numpy.ndarray
+ x_n_0 : numpy.ndarray, shape (:,:,:,3)
Undeformed nodal coordinates.
"""
@@ -332,40 +345,42 @@ def coordinates0_node(cells: Union[_np.ndarray,Sequence[int]],
axis = -1)
-def displacement_fluct_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_fluct_node(size: _FloatSequence,
+ F: _np.ndarray) -> _np.ndarray:
"""
Nodal displacement field from fluctuation part of the deformation gradient field.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
Returns
-------
- u_n_fluct : numpy.ndarray
+ u_n_fluct : numpy.ndarray, shape (:,:,:,3)
Fluctuating part of the nodal displacements.
"""
return point_to_node(displacement_fluct_point(size,F))
-def displacement_avg_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_avg_node(size: _FloatSequence,
+ F: _np.ndarray) -> _np.ndarray:
"""
Nodal displacement field from average part of the deformation gradient field.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
Returns
-------
- u_n_avg : numpy.ndarray
+ u_n_avg : numpy.ndarray, shape (:,:,:,3)
Average part of the nodal displacements.
"""
@@ -373,42 +388,45 @@ def displacement_avg_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),coordinates0_node(F.shape[:3],size))
-def displacement_node(size: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def displacement_node(size: _FloatSequence,
+ F: _np.ndarray) -> _np.ndarray:
"""
Nodal displacement field from deformation gradient field.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
Returns
-------
- u_p : numpy.ndarray
+ u_p : numpy.ndarray, shape (:,:,:,3)
Nodal displacements.
"""
return displacement_avg_node(size,F) + displacement_fluct_node(size,F)
-def coordinates_node(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _np.zeros(3)) -> _np.ndarray:
+def coordinates_node(size: _FloatSequence,
+ F: _np.ndarray,
+ origin: _FloatSequence = _np.zeros(3)) -> _np.ndarray:
"""
Nodal positions.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the periodic field.
- F : numpy.ndarray
+ F : numpy.ndarray, shape (:,:,:,3,3)
Deformation gradient field.
- origin : numpy.ndarray of shape (3), optional
+ origin : sequence of float, len(3), optional
Physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
Returns
-------
- x_n : numpy.ndarray
+ x_n : numpy.ndarray, shape (:,:,:,3)
Nodal coordinates.
"""
@@ -416,13 +434,13 @@ def coordinates_node(size: _np.ndarray, F: _np.ndarray, origin: _np.ndarray = _n
def cellsSizeOrigin_coordinates0_node(coordinates0: _np.ndarray,
- ordered: bool = True) -> Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
+ ordered: bool = True) -> _Tuple[_np.ndarray,_np.ndarray,_np.ndarray]:
"""
Return grid 'DNA', i.e. cells, size, and origin from 1D array of nodal positions.
Parameters
----------
- coordinates0 : numpy.ndarray of shape (:,3)
+ coordinates0 : numpy.ndarray, shape (:,3)
Undeformed nodal coordinates.
ordered : bool, optional
Expect coordinates0 data to be ordered (x fast, z slow).
@@ -437,7 +455,7 @@ def cellsSizeOrigin_coordinates0_node(coordinates0: _np.ndarray,
coords = [_np.unique(coordinates0[:,i]) for i in range(3)]
mincorner = _np.array(list(map(min,coords)))
maxcorner = _np.array(list(map(max,coords)))
- cells = _np.array(list(map(len,coords)),'i') - 1
+ cells = _np.array(list(map(len,coords)),int) - 1
size = maxcorner-mincorner
origin = mincorner
@@ -463,12 +481,12 @@ def point_to_node(cell_data: _np.ndarray) -> _np.ndarray:
Parameters
----------
- cell_data : numpy.ndarray of shape (:,:,:,...)
+ cell_data : numpy.ndarray, shape (:,:,:,...)
Data defined on the cell centers of a periodic grid.
Returns
-------
- node_data : numpy.ndarray of shape (:,:,:,...)
+ node_data : numpy.ndarray, shape (:,:,:,...)
Data defined on the nodes of a periodic grid.
"""
@@ -485,12 +503,12 @@ def node_to_point(node_data: _np.ndarray) -> _np.ndarray:
Parameters
----------
- node_data : numpy.ndarray of shape (:,:,:,...)
+ node_data : numpy.ndarray, shape (:,:,:,...)
Data defined on the nodes of a periodic grid.
Returns
-------
- cell_data : numpy.ndarray of shape (:,:,:,...)
+ cell_data : numpy.ndarray, shape (:,:,:,...)
Data defined on the cell centers of a periodic grid.
"""
@@ -507,7 +525,7 @@ def coordinates0_valid(coordinates0: _np.ndarray) -> bool:
Parameters
----------
- coordinates0 : numpy.ndarray
+ coordinates0 : numpy.ndarray, shape (:,3)
Array of undeformed cell coordinates.
Returns
@@ -523,17 +541,19 @@ def coordinates0_valid(coordinates0: _np.ndarray) -> bool:
return False
-def regrid(size: _np.ndarray, F: _np.ndarray, cells: Union[_np.ndarray,Sequence[int]]) -> _np.ndarray:
+def regrid(size: _FloatSequence,
+ F: _np.ndarray,
+ cells: _IntSequence) -> _np.ndarray:
"""
Return mapping from coordinates in deformed configuration to a regular grid.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size.
- F : numpy.ndarray of shape (:,:,:,3,3)
+ F : numpy.ndarray, shape (:,:,:,3,3), shape (:,:,:,3,3)
Deformation gradient field.
- cells : numpy.ndarray of shape (3)
+ cells : sequence of int, len (3)
Cell count along x,y,z of remapping grid.
"""
diff --git a/python/damask/mechanics.py b/python/damask/mechanics.py
index 22e3aeabf..65ec1ef3b 100644
--- a/python/damask/mechanics.py
+++ b/python/damask/mechanics.py
@@ -5,7 +5,7 @@ All routines operate on numpy.ndarrays of shape (...,3,3).
"""
-from typing import Sequence
+from typing import Sequence as _Sequence
import numpy as _np
@@ -122,7 +122,9 @@ def rotation(T: _np.ndarray) -> _rotation.Rotation:
return _rotation.Rotation.from_matrix(_polar_decomposition(T,'R')[0])
-def strain(F: _np.ndarray, t: str, m: float) -> _np.ndarray:
+def strain(F: _np.ndarray,
+ t: str,
+ m: float) -> _np.ndarray:
"""
Calculate strain tensor (Seth–Hill family).
@@ -162,7 +164,8 @@ def strain(F: _np.ndarray, t: str, m: float) -> _np.ndarray:
return eps
-def stress_Cauchy(P: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def stress_Cauchy(P: _np.ndarray,
+ F: _np.ndarray) -> _np.ndarray:
"""
Calculate the Cauchy stress (true stress).
@@ -184,7 +187,8 @@ def stress_Cauchy(P: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
return _tensor.symmetric(_np.einsum('...,...ij,...kj',1.0/_np.linalg.det(F),P,F))
-def stress_second_Piola_Kirchhoff(P: _np.ndarray, F: _np.ndarray) -> _np.ndarray:
+def stress_second_Piola_Kirchhoff(P: _np.ndarray,
+ F: _np.ndarray) -> _np.ndarray:
"""
Calculate the second Piola-Kirchhoff stress.
@@ -243,7 +247,8 @@ def stretch_right(T: _np.ndarray) -> _np.ndarray:
return _polar_decomposition(T,'U')[0]
-def _polar_decomposition(T: _np.ndarray, requested: Sequence[str]) -> tuple:
+def _polar_decomposition(T: _np.ndarray,
+ requested: _Sequence[str]) -> tuple:
"""
Perform singular value decomposition.
@@ -251,7 +256,7 @@ def _polar_decomposition(T: _np.ndarray, requested: Sequence[str]) -> tuple:
----------
T : numpy.ndarray, shape (...,3,3)
Tensor of which the singular values are computed.
- requested : iterable of str
+ requested : sequence of {'R', 'U', 'V'}
Requested outputs: ‘R’ for the rotation tensor,
‘V’ for left stretch tensor and ‘U’ for right stretch tensor.
@@ -273,7 +278,8 @@ def _polar_decomposition(T: _np.ndarray, requested: Sequence[str]) -> tuple:
return tuple(output)
-def _equivalent_Mises(T_sym: _np.ndarray, s: float) -> _np.ndarray:
+def _equivalent_Mises(T_sym: _np.ndarray,
+ s: float) -> _np.ndarray:
"""
Base equation for Mises equivalent of a stress or strain tensor.
diff --git a/python/damask/seeds.py b/python/damask/seeds.py
index 4d5a8c624..47e34d871 100644
--- a/python/damask/seeds.py
+++ b/python/damask/seeds.py
@@ -1,25 +1,29 @@
"""Functionality for generation of seed points for Voronoi or Laguerre tessellation."""
-from typing import Sequence,Tuple
+from typing import Tuple as _Tuple
from scipy import spatial as _spatial
import numpy as _np
+from ._typehints import FloatSequence as _FloatSequence, IntSequence as _IntSequence
from . import util as _util
from . import grid_filters as _grid_filters
-def from_random(size: _np.ndarray, N_seeds: int, cells: _np.ndarray = None, rng_seed=None) -> _np.ndarray:
+def from_random(size: _FloatSequence,
+ N_seeds: int,
+ cells: _IntSequence = None,
+ rng_seed=None) -> _np.ndarray:
"""
Place seeds randomly in space.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the seeding domain.
N_seeds : int
Number of seeds.
- cells : numpy.ndarray of shape (3), optional.
+ cells : sequence of int, len (3), optional.
If given, ensures that each seed results in a grain when a standard Voronoi
tessellation is performed using the given grid resolution (i.e. size/cells).
rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
@@ -28,29 +32,34 @@ def from_random(size: _np.ndarray, N_seeds: int, cells: _np.ndarray = None, rng_
Returns
-------
- coords : numpy.ndarray of shape (N_seeds,3)
+ coords : numpy.ndarray, shape (N_seeds,3)
Seed coordinates in 3D space.
"""
+ size_ = _np.array(size,float)
rng = _np.random.default_rng(rng_seed)
if cells is None:
- coords = rng.random((N_seeds,3)) * size
+ coords = rng.random((N_seeds,3)) * size_
else:
grid_coords = _grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F')
coords = grid_coords[rng.choice(_np.prod(cells),N_seeds, replace=False)] \
- + _np.broadcast_to(size/cells,(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble without leaving cells
+ + _np.broadcast_to(size_/_np.array(cells,int),(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble w/o leaving grid
return coords
-def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distance: float,
- periodic: bool = True, rng_seed=None) -> _np.ndarray:
+def from_Poisson_disc(size: _FloatSequence,
+ N_seeds: int,
+ N_candidates: int,
+ distance: float,
+ periodic: bool = True,
+ rng_seed=None) -> _np.ndarray:
"""
Place seeds according to a Poisson disc distribution.
Parameters
----------
- size : numpy.ndarray of shape (3)
+ size : sequence of float, len (3)
Physical size of the seeding domain.
N_seeds : int
Number of seeds.
@@ -58,7 +67,7 @@ def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distan
Number of candidates to consider for finding best candidate.
distance : float
Minimum acceptable distance to other seeds.
- periodic : boolean, optional
+ periodic : bool, optional
Calculate minimum distance for periodically repeated grid.
rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator. Defaults to None.
@@ -66,27 +75,26 @@ def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distan
Returns
-------
- coords : numpy.ndarray of shape (N_seeds,3)
+ coords : numpy.ndarray, shape (N_seeds,3)
Seed coordinates in 3D space.
"""
rng = _np.random.default_rng(rng_seed)
coords = _np.empty((N_seeds,3))
- coords[0] = rng.random(3) * size
+ coords[0] = rng.random(3) * _np.array(size,float)
s = 1
i = 0
- progress = _util._ProgressBar(N_seeds+1,'',50)
+ progress = _util.ProgressBar(N_seeds+1,'',50)
while s < N_seeds:
i += 1
candidates = rng.random((N_candidates,3))*_np.broadcast_to(size,(N_candidates,3))
tree = _spatial.cKDTree(coords[:s],boxsize=size) if periodic else \
_spatial.cKDTree(coords[:s])
distances = tree.query(candidates)[0]
- best = distances.argmax()
- if distances[best] > distance: # require minimum separation
+ if distances.max() > distance: # require minimum separation
i = 0
- coords[s] = candidates[best] # maximum separation to existing point cloud
+ coords[s] = candidates[distances.argmax()] # maximum separation to existing point cloud
s += 1
progress.update(s)
@@ -96,8 +104,11 @@ def from_Poisson_disc(size: _np.ndarray, N_seeds: int, N_candidates: int, distan
return coords
-def from_grid(grid, selection: Sequence[int] = None,
- invert: bool = False, average: bool = False, periodic: bool = True) -> Tuple[_np.ndarray, _np.ndarray]:
+def from_grid(grid,
+ selection: _IntSequence = None,
+ invert_selection: bool = False,
+ average: bool = False,
+ periodic: bool = True) -> _Tuple[_np.ndarray, _np.ndarray]:
"""
Create seeds from grid description.
@@ -105,24 +116,24 @@ def from_grid(grid, selection: Sequence[int] = None,
----------
grid : damask.Grid
Grid from which the material IDs are used as seeds.
- selection : iterable of integers, optional
+ selection : sequence of int, optional
Material IDs to consider.
- invert : boolean, false
+ invert_selection : bool, optional
Consider all material IDs except those in selection. Defaults to False.
- average : boolean, optional
+ average : bool, optional
Seed corresponds to center of gravity of material ID cloud.
- periodic : boolean, optional
+ periodic : bool, optional
Center of gravity accounts for periodic boundaries.
Returns
-------
- coords, materials : numpy.ndarray of shape (:,3), numpy.ndarray of shape (:)
+ coords, materials : numpy.ndarray, shape (:,3); numpy.ndarray, shape (:)
Seed coordinates in 3D space, material IDs.
"""
material = grid.material.reshape((-1,1),order='F')
mask = _np.full(grid.cells.prod(),True,dtype=bool) if selection is None else \
- _np.isin(material,selection,invert=invert).flatten()
+ _np.isin(material,selection,invert=invert_selection).flatten()
coords = _grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F')
if not average:
diff --git a/python/damask/tensor.py b/python/damask/tensor.py
index 4f6cb36ea..63eb15b99 100644
--- a/python/damask/tensor.py
+++ b/python/damask/tensor.py
@@ -45,7 +45,8 @@ def eigenvalues(T_sym: _np.ndarray) -> _np.ndarray:
return _np.linalg.eigvalsh(symmetric(T_sym))
-def eigenvectors(T_sym: _np.ndarray, RHS: bool = False) -> _np.ndarray:
+def eigenvectors(T_sym: _np.ndarray,
+ RHS: bool = False) -> _np.ndarray:
"""
Eigenvectors of a symmetric tensor.
@@ -63,14 +64,14 @@ def eigenvectors(T_sym: _np.ndarray, RHS: bool = False) -> _np.ndarray:
associated eigenvalues.
"""
- (u,v) = _np.linalg.eigh(symmetric(T_sym))
+ _,v = _np.linalg.eigh(symmetric(T_sym))
- if RHS:
- v[_np.linalg.det(v) < 0.0,:,2] *= -1.0
+ if RHS: v[_np.linalg.det(v) < 0.0,:,2] *= -1.0
return v
-def spherical(T: _np.ndarray, tensor: bool = True) -> _np.ndarray:
+def spherical(T: _np.ndarray,
+ tensor: bool = True) -> _np.ndarray:
"""
Calculate spherical part of a tensor.
diff --git a/python/damask/util.py b/python/damask/util.py
index 0581302db..b4c287884 100644
--- a/python/damask/util.py
+++ b/python/damask/util.py
@@ -7,12 +7,16 @@ import subprocess
import shlex
import re
import fractions
+from collections import abc
from functools import reduce
+from typing import Union, Tuple, Iterable, Callable, Dict, List, Any, Literal, SupportsIndex, Sequence
+from pathlib import Path
import numpy as np
import h5py
from . import version
+from ._typehints import IntSequence, FloatSequence
# limit visibility
__all__=[
@@ -50,16 +54,17 @@ _colors = {
####################################################################################################
# Functions
####################################################################################################
-def srepr(arg,glue = '\n'):
+def srepr(msg,
+ glue: str = '\n') -> str:
r"""
Join items with glue string.
Parameters
----------
- arg : iterable
+ msg : object with __repr__ or sequence of objects with __repr__
Items to join.
glue : str, optional
- Glue used for joining operation. Defaults to \n.
+ Glue used for joining operation. Defaults to '\n'.
Returns
-------
@@ -67,21 +72,21 @@ def srepr(arg,glue = '\n'):
String representation of the joined items.
"""
- if (not hasattr(arg, 'strip') and
- (hasattr(arg, '__getitem__') or
- hasattr(arg, '__iter__'))):
- return glue.join(str(x) for x in arg)
+ if (not hasattr(msg, 'strip') and
+ (hasattr(msg, '__getitem__') or
+ hasattr(msg, '__iter__'))):
+ return glue.join(str(x) for x in msg)
else:
- return arg if isinstance(arg,str) else repr(arg)
+ return msg if isinstance(msg,str) else repr(msg)
-def emph(what):
+def emph(msg) -> str:
"""
Format with emphasis.
Parameters
----------
- what : object with __repr__ or iterable of objects with __repr__.
+ msg : object with __repr__ or sequence of objects with __repr__
Message to format.
Returns
@@ -90,15 +95,15 @@ def emph(what):
Formatted string representation of the joined items.
"""
- return _colors['bold']+srepr(what)+_colors['end_color']
+ return _colors['bold']+srepr(msg)+_colors['end_color']
-def deemph(what):
+def deemph(msg) -> str:
"""
Format with deemphasis.
Parameters
----------
- what : object with __repr__ or iterable of objects with __repr__.
+ msg : object with __repr__ or sequence of objects with __repr__
Message to format.
Returns
@@ -107,15 +112,15 @@ def deemph(what):
Formatted string representation of the joined items.
"""
- return _colors['dim']+srepr(what)+_colors['end_color']
+ return _colors['dim']+srepr(msg)+_colors['end_color']
-def warn(what):
+def warn(msg) -> str:
"""
Format for warning.
Parameters
----------
- what : object with __repr__ or iterable of objects with __repr__.
+ msg : object with __repr__ or sequence of objects with __repr__
Message to format.
Returns
@@ -124,15 +129,15 @@ def warn(what):
Formatted string representation of the joined items.
"""
- return _colors['warning']+emph(what)+_colors['end_color']
+ return _colors['warning']+emph(msg)+_colors['end_color']
-def strikeout(what):
+def strikeout(msg) -> str:
"""
Format as strikeout.
Parameters
----------
- what : object with __repr__ or iterable of objects with __repr__.
+ msg : object with __repr__ or iterable of objects with __repr__
Message to format.
Returns
@@ -141,10 +146,13 @@ def strikeout(what):
Formatted string representation of the joined items.
"""
- return _colors['crossout']+srepr(what)+_colors['end_color']
+ return _colors['crossout']+srepr(msg)+_colors['end_color']
-def run(cmd,wd='./',env=None,timeout=None):
+def run(cmd: str,
+ wd: str = './',
+ env: Dict[str, str] = None,
+ timeout: int = None) -> Tuple[str, str]:
"""
Run a command.
@@ -153,7 +161,7 @@ def run(cmd,wd='./',env=None,timeout=None):
cmd : str
Command to be executed.
wd : str, optional
- Working directory of process. Defaults to ./ .
+ Working directory of process. Defaults to './'.
env : dict, optional
Environment for execution.
timeout : integer, optional
@@ -185,7 +193,7 @@ def run(cmd,wd='./',env=None,timeout=None):
execute = run
-def natural_sort(key):
+def natural_sort(key: str) -> List[Union[int, str]]:
"""
Natural sort.
@@ -200,7 +208,10 @@ def natural_sort(key):
return [ convert(c) for c in re.split('([0-9]+)', key) ]
-def show_progress(iterable,N_iter=None,prefix='',bar_length=50):
+def show_progress(iterable: Iterable,
+ N_iter: int = None,
+ prefix: str = '',
+ bar_length: int = 50) -> Any:
"""
Decorate a loop with a progress bar.
@@ -208,39 +219,49 @@ def show_progress(iterable,N_iter=None,prefix='',bar_length=50):
Parameters
----------
- iterable : iterable or function with yield statement
- Iterable (or function with yield statement) to be decorated.
+ iterable : iterable
+ Iterable to be decorated.
N_iter : int, optional
- Total number of iterations. Required unless obtainable as len(iterable).
+ Total number of iterations. Required if iterable is not a sequence.
prefix : str, optional
Prefix string.
bar_length : int, optional
Length of progress bar in characters. Defaults to 50.
"""
- if N_iter in [0,1] or (hasattr(iterable,'__len__') and len(iterable) <= 1):
+ if isinstance(iterable,abc.Sequence):
+ if N_iter is None:
+ N = len(iterable)
+ else:
+ raise ValueError('N_iter given for sequence')
+ else:
+ if N_iter is None:
+ raise ValueError('N_iter not given')
+
+ N = N_iter
+
+ if N <= 1:
for item in iterable:
yield item
else:
- status = _ProgressBar(N_iter if N_iter is not None else len(iterable),prefix,bar_length)
-
+ status = ProgressBar(N,prefix,bar_length)
for i,item in enumerate(iterable):
yield item
status.update(i)
-def scale_to_coprime(v):
+def scale_to_coprime(v: FloatSequence) -> np.ndarray:
"""
Scale vector to co-prime (relatively prime) integers.
Parameters
----------
- v : numpy.ndarray of shape (:)
+ v : sequence of float, len (:)
Vector to scale.
Returns
-------
- m : numpy.ndarray of shape (:)
+ m : numpy.ndarray, shape (:)
Vector scaled to co-prime numbers.
"""
@@ -257,17 +278,21 @@ def scale_to_coprime(v):
except AttributeError:
return a * b // np.gcd(a, b)
- m = (np.array(v) * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v)) ** 0.5).astype(int)
+ v_ = np.array(v)
+ m = (v_ * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v_))**0.5).astype(int)
m = m//reduce(np.gcd,m)
with np.errstate(invalid='ignore'):
- if not np.allclose(np.ma.masked_invalid(v/m),v[np.argmax(abs(v))]/m[np.argmax(abs(v))]):
- raise ValueError(f'Invalid result {m} for input {v}. Insufficient precision?')
+ if not np.allclose(np.ma.masked_invalid(v_/m),v_[np.argmax(abs(v_))]/m[np.argmax(abs(v_))]):
+ raise ValueError(f'Invalid result {m} for input {v_}. Insufficient precision?')
return m
-def project_equal_angle(vector,direction='z',normalize=True,keepdims=False):
+def project_equal_angle(vector: np.ndarray,
+ direction: Literal['x', 'y', 'z'] = 'z',
+ normalize: bool = True,
+ keepdims: bool = False) -> np.ndarray:
"""
Apply equal-angle projection to vector.
@@ -275,22 +300,25 @@ def project_equal_angle(vector,direction='z',normalize=True,keepdims=False):
----------
vector : numpy.ndarray, shape (...,3)
Vector coordinates to be projected.
- direction : str
- Projection direction 'x', 'y', or 'z'.
- Defaults to 'z'.
+ direction : {'x', 'y', 'z'}
+ Projection direction. Defaults to 'z'.
normalize : bool
Ensure unit length of input vector. Defaults to True.
keepdims : bool
- Maintain three-dimensional output coordinates. Defaults to False.
- Two-dimensional output uses right-handed frame spanned by
- the next and next-next axis relative to the projection direction,
- e.g. x-y when projecting along z and z-x when projecting along y.
+ Maintain three-dimensional output coordinates.
+ Defaults to False.
Returns
-------
coordinates : numpy.ndarray, shape (...,2 | 3)
Projected coordinates.
+ Notes
+ -----
+ Two-dimensional output uses right-handed frame spanned by
+ the next and next-next axis relative to the projection direction,
+ e.g. x-y when projecting along z and z-x when projecting along y.
+
Examples
--------
>>> import damask
@@ -309,7 +337,10 @@ def project_equal_angle(vector,direction='z',normalize=True,keepdims=False):
return np.roll(np.block([v[...,:2]/(1.0+np.abs(v[...,2:3])),np.zeros_like(v[...,2:3])]),
-shift if keepdims else 0,axis=-1)[...,:3 if keepdims else 2]
-def project_equal_area(vector,direction='z',normalize=True,keepdims=False):
+def project_equal_area(vector: np.ndarray,
+ direction: Literal['x', 'y', 'z'] = 'z',
+ normalize: bool = True,
+ keepdims: bool = False) -> np.ndarray:
"""
Apply equal-area projection to vector.
@@ -317,22 +348,26 @@ def project_equal_area(vector,direction='z',normalize=True,keepdims=False):
----------
vector : numpy.ndarray, shape (...,3)
Vector coordinates to be projected.
- direction : str
- Projection direction 'x', 'y', or 'z'.
- Defaults to 'z'.
+ direction : {'x', 'y', 'z'}
+ Projection direction. Defaults to 'z'.
normalize : bool
Ensure unit length of input vector. Defaults to True.
keepdims : bool
- Maintain three-dimensional output coordinates. Defaults to False.
- Two-dimensional output uses right-handed frame spanned by
- the next and next-next axis relative to the projection direction,
- e.g. x-y when projecting along z and z-x when projecting along y.
+ Maintain three-dimensional output coordinates.
+ Defaults to False.
Returns
-------
coordinates : numpy.ndarray, shape (...,2 | 3)
Projected coordinates.
+ Notes
+ -----
+ Two-dimensional output uses right-handed frame spanned by
+ the next and next-next axis relative to the projection direction,
+ e.g. x-y when projecting along z and z-x when projecting along y.
+
+
Examples
--------
>>> import damask
@@ -351,15 +386,17 @@ def project_equal_area(vector,direction='z',normalize=True,keepdims=False):
return np.roll(np.block([v[...,:2]/np.sqrt(1.0+np.abs(v[...,2:3])),np.zeros_like(v[...,2:3])]),
-shift if keepdims else 0,axis=-1)[...,:3 if keepdims else 2]
-
-def execution_stamp(class_name,function_name=None):
+def execution_stamp(class_name: str,
+ function_name: str = None) -> str:
"""Timestamp the execution of a (function within a) class."""
now = datetime.datetime.now().astimezone().strftime('%Y-%m-%d %H:%M:%S%z')
_function_name = '' if function_name is None else f'.{function_name}'
return f'damask.{class_name}{_function_name} v{version} ({now})'
-def hybrid_IA(dist,N,rng_seed=None):
+def hybrid_IA(dist: np.ndarray,
+ N: int,
+ rng_seed: Union[int, IntSequence] = None) -> np.ndarray:
"""
Hybrid integer approximation.
@@ -387,7 +424,10 @@ def hybrid_IA(dist,N,rng_seed=None):
return np.repeat(np.arange(len(dist)),repeats)[np.random.default_rng(rng_seed).permutation(N_inv_samples)[:N]]
-def shapeshifter(fro,to,mode='left',keep_ones=False):
+def shapeshifter(fro: Tuple[int, ...],
+ to: Tuple[int, ...],
+ mode: Literal['left','right'] = 'left',
+ keep_ones: bool = False) -> Sequence[SupportsIndex]:
"""
Return dimensions that reshape 'fro' to become broadcastable to 'to'.
@@ -398,9 +438,9 @@ def shapeshifter(fro,to,mode='left',keep_ones=False):
to : tuple
Target shape of array after broadcasting.
len(to) cannot be less than len(fro).
- mode : str, optional
+ mode : {'left', 'right'}, optional
Indicates whether new axes are preferably added to
- either 'left' or 'right' of the original shape.
+ either left or right of the original shape.
Defaults to 'left'.
keep_ones : bool, optional
Treat '1' in fro as literal value instead of dimensional placeholder.
@@ -423,7 +463,7 @@ def shapeshifter(fro,to,mode='left',keep_ones=False):
"""
- if not len(fro) and not len(to): return ()
+ if len(fro) == 0 and len(to) == 0: return ()
beg = dict(left ='(^.*\\b)',
right='(^.*?\\b)')
@@ -431,24 +471,26 @@ def shapeshifter(fro,to,mode='left',keep_ones=False):
right='(.*?\\b)')
end = dict(left ='(.*?$)',
right='(.*$)')
- fro = (1,) if not len(fro) else fro
- to = (1,) if not len(to) else to
+ fro = (1,) if len(fro) == 0 else fro
+ to = (1,) if len(to) == 0 else to
try:
- grp = re.match(beg[mode]
+ match = re.match(beg[mode]
+f',{sep[mode]}'.join(map(lambda x: f'{x}'
if x>1 or (keep_ones and len(fro)>1) else
'\\d+',fro))
- +f',{end[mode]}',
- ','.join(map(str,to))+',').groups()
- except AttributeError:
+ +f',{end[mode]}',','.join(map(str,to))+',')
+ assert match
+ grp = match.groups()
+ except AssertionError:
raise ValueError(f'Shapes can not be shifted {fro} --> {to}')
- fill = ()
+ fill: Any = ()
for g,d in zip(grp,fro+(None,)):
fill += (1,)*g.count(',')+(d,)
return fill[:-1]
-def shapeblender(a,b):
+def shapeblender(a: Tuple[int, ...],
+ b: Tuple[int, ...]) -> Sequence[SupportsIndex]:
"""
Return a shape that overlaps the rightmost entries of 'a' with the leftmost of 'b'.
@@ -476,7 +518,7 @@ def shapeblender(a,b):
return a + b[i:]
-def extend_docstring(extra_docstring):
+def extend_docstring(extra_docstring: str) -> Callable:
"""
Decorator: Append to function's docstring.
@@ -492,7 +534,8 @@ def extend_docstring(extra_docstring):
return _decorator
-def extended_docstring(f,extra_docstring):
+def extended_docstring(f: Callable,
+ extra_docstring: str) -> Callable:
"""
Decorator: Combine another function's docstring with a given docstring.
@@ -510,7 +553,7 @@ def extended_docstring(f,extra_docstring):
return _decorator
-def DREAM3D_base_group(fname):
+def DREAM3D_base_group(fname: Union[str, Path]) -> str:
"""
Determine the base group of a DREAM.3D file.
@@ -536,7 +579,7 @@ def DREAM3D_base_group(fname):
return base_group
-def DREAM3D_cell_data_group(fname):
+def DREAM3D_cell_data_group(fname: Union[str, Path]) -> str:
"""
Determine the cell data group of a DREAM.3D file.
@@ -568,18 +611,20 @@ def DREAM3D_cell_data_group(fname):
return cell_data_group
-def Bravais_to_Miller(*,uvtw=None,hkil=None):
+def Bravais_to_Miller(*,
+ uvtw: np.ndarray = None,
+ hkil: np.ndarray = None) -> np.ndarray:
"""
Transform 4 Miller–Bravais indices to 3 Miller indices of crystal direction [uvw] or plane normal (hkl).
Parameters
----------
- uvtw|hkil : numpy.ndarray of shape (...,4)
+ uvtw|hkil : numpy.ndarray, shape (...,4)
Miller–Bravais indices of crystallographic direction [uvtw] or plane normal (hkil).
Returns
-------
- uvw|hkl : numpy.ndarray of shape (...,3)
+ uvw|hkl : numpy.ndarray, shape (...,3)
Miller indices of [uvw] direction or (hkl) plane normal.
"""
@@ -595,18 +640,20 @@ def Bravais_to_Miller(*,uvtw=None,hkil=None):
return np.einsum('il,...l',basis,axis)
-def Miller_to_Bravais(*,uvw=None,hkl=None):
+def Miller_to_Bravais(*,
+ uvw: np.ndarray = None,
+ hkl: np.ndarray = None) -> np.ndarray:
"""
Transform 3 Miller indices to 4 Miller–Bravais indices of crystal direction [uvtw] or plane normal (hkil).
Parameters
----------
- uvw|hkl : numpy.ndarray of shape (...,3)
+ uvw|hkl : numpy.ndarray, shape (...,3)
Miller indices of crystallographic direction [uvw] or plane normal (hkl).
Returns
-------
- uvtw|hkil : numpy.ndarray of shape (...,4)
+ uvtw|hkil : numpy.ndarray, shape (...,4)
Miller–Bravais indices of [uvtw] direction or (hkil) plane normal.
"""
@@ -624,7 +671,7 @@ def Miller_to_Bravais(*,uvw=None,hkl=None):
return np.einsum('il,...l',basis,axis)
-def dict_prune(d):
+def dict_prune(d: Dict) -> Dict:
"""
Recursively remove empty dictionaries.
@@ -650,7 +697,7 @@ def dict_prune(d):
return new
-def dict_flatten(d):
+def dict_flatten(d: Dict) -> Dict:
"""
Recursively remove keys of single-entry dictionaries.
@@ -678,14 +725,17 @@ def dict_flatten(d):
####################################################################################################
# Classes
####################################################################################################
-class _ProgressBar:
+class ProgressBar:
"""
Report progress of an interation as a status bar.
Works for 0-based loops, ETA is estimated by linear extrapolation.
"""
- def __init__(self,total,prefix,bar_length):
+ def __init__(self,
+ total: int,
+ prefix: str,
+ bar_length: int):
"""
Set current time as basis for ETA estimation.
@@ -708,12 +758,12 @@ class _ProgressBar:
sys.stderr.write(f"{self.prefix} {'░'*self.bar_length} 0% ETA n/a")
sys.stderr.flush()
- def update(self,iteration):
+ def update(self,
+ iteration: int) -> None:
fraction = (iteration+1) / self.total
- filled_length = int(self.bar_length * fraction)
- if filled_length > int(self.bar_length * self.fraction_last) or \
+ if filled_length := int(self.bar_length * fraction) > int(self.bar_length * self.fraction_last) or \
datetime.datetime.now() - self.time_last_update > datetime.timedelta(seconds=10):
self.time_last_update = datetime.datetime.now()
bar = '█' * filled_length + '░' * (self.bar_length - filled_length)
diff --git a/python/mypy.ini b/python/mypy.ini
index 01001daa6..5ef04daee 100644
--- a/python/mypy.ini
+++ b/python/mypy.ini
@@ -1,3 +1,5 @@
+[mypy]
+warn_redundant_casts = True
[mypy-scipy.*]
ignore_missing_imports = True
[mypy-h5py.*]
diff --git a/python/setup.py b/python/setup.py
index 1740b54a5..abb8053a9 100644
--- a/python/setup.py
+++ b/python/setup.py
@@ -16,7 +16,7 @@ setuptools.setup(
url='https://damask.mpie.de',
packages=setuptools.find_packages(),
include_package_data=True,
- python_requires = '>=3.7',
+ python_requires = '>=3.8',
install_requires = [
'pandas>=0.24', # requires numpy
'numpy>=1.17', # needed for default_rng
@@ -30,7 +30,7 @@ setuptools.setup(
'Intended Audience :: Science/Research',
'Topic :: Scientific/Engineering',
'Programming Language :: Python :: 3',
- 'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
+ 'License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)',
'Operating System :: OS Independent',
],
)
diff --git a/python/tests/test_Colormap.py b/python/tests/test_Colormap.py
index 156907670..12a26e550 100644
--- a/python/tests/test_Colormap.py
+++ b/python/tests/test_Colormap.py
@@ -81,6 +81,7 @@ class TestColormap:
assert Colormap.from_predefined('strain') == Colormap.from_predefined('strain')
assert Colormap.from_predefined('strain') != Colormap.from_predefined('stress')
assert Colormap.from_predefined('strain',N=128) != Colormap.from_predefined('strain',N=64)
+ assert not Colormap.from_predefined('strain',N=128) == 1
@pytest.mark.parametrize('low,high',[((0,0,0),(1,1,1)),
([0,0,0],[1,1,1])])
@@ -139,6 +140,11 @@ class TestColormap:
c += c
assert (np.allclose(c.colors[:len(c.colors)//2],c.colors[len(c.colors)//2:]))
+ def test_mul(self):
+ c = o = Colormap.from_predefined('jet')
+ o *= 2
+ assert c+c == o
+
@pytest.mark.parametrize('N,cmap,at,result',[
(8,'gray',0.5,[0.5,0.5,0.5]),
(17,'gray',0.5,[0.5,0.5,0.5]),
diff --git a/python/tests/test_Crystal.py b/python/tests/test_Crystal.py
index 9c6de965d..235ed554a 100644
--- a/python/tests/test_Crystal.py
+++ b/python/tests/test_Crystal.py
@@ -40,6 +40,9 @@ class TestCrystal:
alpha=alpha,beta=beta,gamma=gamma)
assert np.allclose(np.eye(3),np.einsum('ik,jk',c.basis_real,c.basis_reciprocal))
+ def test_basis_invalid(self):
+ with pytest.raises(KeyError):
+ Crystal(family='cubic').basis_real
@pytest.mark.parametrize('keyFrame,keyLattice',[('uvw','direction'),('hkl','plane'),])
@pytest.mark.parametrize('vector',np.array([
diff --git a/python/tests/test_Grid.py b/python/tests/test_Grid.py
index 3538e3dd8..6dd94f4bb 100644
--- a/python/tests/test_Grid.py
+++ b/python/tests/test_Grid.py
@@ -44,6 +44,7 @@ class TestGrid:
def test_equal(self,default):
assert default == default
+ assert not default == 42
def test_repr(self,default):
print(default)
@@ -237,12 +238,27 @@ class TestGrid:
modified)
- def test_canvas(self,default):
+ def test_canvas_extend(self,default):
cells = default.cells
- grid_add = np.random.randint(0,30,(3))
- modified = default.canvas(cells + grid_add)
+ cells_add = np.random.randint(0,30,(3))
+ modified = default.canvas(cells + cells_add)
assert np.all(modified.material[:cells[0],:cells[1],:cells[2]] == default.material)
+ @pytest.mark.parametrize('sign',[+1,-1])
+ @pytest.mark.parametrize('extra_offset',[0,-1])
+ def test_canvas_move_out(self,sign,extra_offset):
+ g = Grid(np.zeros(np.random.randint(3,30,(3)),int),np.ones(3))
+ o = sign*np.ones(3)*g.cells.min() +extra_offset*sign
+ if extra_offset == 0:
+ assert np.all(g.canvas(offset=o).material == 1)
+ else:
+ assert np.all(np.unique(g.canvas(offset=o).material) == (0,1))
+
+ def test_canvas_cells(self,default):
+ g = Grid(np.zeros(np.random.randint(3,30,(3)),int),np.ones(3))
+ cells = np.random.randint(1,30,(3))
+ offset = np.random.randint(-30,30,(3))
+ assert np.all(g.canvas(cells,offset).cells == cells)
@pytest.mark.parametrize('center1,center2',[(np.random.random(3)*.5,np.random.random()*8),
(np.random.randint(4,8,(3)),np.random.randint(9,12,(3)))])
diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py
index 9f623fc6c..2a32adea4 100644
--- a/python/tests/test_Orientation.py
+++ b/python/tests/test_Orientation.py
@@ -364,6 +364,11 @@ class TestOrientation:
table.save(reference)
assert np.allclose(P,Table.load(reference).get('Schmid'))
+ def test_Schmid_invalid(self):
+ with pytest.raises(KeyError):
+ Orientation(lattice='fcc').Schmid()
+
+
### vectorization tests ###
@pytest.mark.parametrize('lattice',['hP','cI','cF']) # tI not included yet
@@ -505,3 +510,7 @@ class TestOrientation:
for loc in np.random.randint(0,blend,(10,len(blend))):
assert np.allclose(o[tuple(loc[:len(o.shape)])].to_pole(uvw=v[tuple(loc[-len(v.shape[:-1]):])]),
o.to_pole(uvw=v)[tuple(loc)])
+
+ def test_mul_invalid(self):
+ with pytest.raises(TypeError):
+ Orientation.from_random(lattice='cF')*np.ones(3)
diff --git a/python/tests/test_Result.py b/python/tests/test_Result.py
index 4fea08eb3..1da56dedf 100644
--- a/python/tests/test_Result.py
+++ b/python/tests/test_Result.py
@@ -102,6 +102,9 @@ class TestResult:
with pytest.raises(AttributeError):
default.view('invalid',True)
+ def test_add_invalid(self,default):
+ default.add_absolute('xxxx')
+
def test_add_absolute(self,default):
default.add_absolute('F_e')
in_memory = np.abs(default.place('F_e'))
diff --git a/python/tests/test_Rotation.py b/python/tests/test_Rotation.py
index 2d623adf5..a431bc64b 100644
--- a/python/tests/test_Rotation.py
+++ b/python/tests/test_Rotation.py
@@ -792,6 +792,11 @@ class TestRotation:
R = Rotation.from_random(shape,rng_seed=1)
assert R == R if shape is None else (R == R).all()
+ @pytest.mark.parametrize('shape',[None,5,(4,6)])
+ def test_allclose(self,shape):
+ R = Rotation.from_random(shape,rng_seed=1)
+ assert R.allclose(R)
+
@pytest.mark.parametrize('shape',[None,5,(4,6)])
def test_unequal(self,shape):
R = Rotation.from_random(shape,rng_seed=1)
@@ -1124,3 +1129,7 @@ class TestRotation:
weights_r = np.histogramdd(Eulers_r,steps,rng)[0].flatten(order='F')/N * np.sum(weights)
assert np.sqrt(((weights_r - weights) ** 2).mean()) < 5
+
+ def test_mul_invalid(self):
+ with pytest.raises(TypeError):
+ Rotation.from_random()*np.ones(3)
diff --git a/python/tests/test_VTK.py b/python/tests/test_VTK.py
index 68224ff33..e59409a20 100644
--- a/python/tests/test_VTK.py
+++ b/python/tests/test_VTK.py
@@ -28,6 +28,10 @@ class TestVTK:
def _patch_execution_stamp(self, patch_execution_stamp):
print('patched damask.util.execution_stamp')
+ def test_show(sef,default,monkeypatch):
+ monkeypatch.delenv('DISPLAY',raising=False)
+ default.show()
+
def test_rectilinearGrid(self,tmp_path):
cells = np.random.randint(5,10,3)*2
size = np.random.random(3) + 1.0
diff --git a/python/tests/test_seeds.py b/python/tests/test_seeds.py
index e68260aa4..ca5cd6f6d 100644
--- a/python/tests/test_seeds.py
+++ b/python/tests/test_seeds.py
@@ -67,5 +67,5 @@ class TestSeeds:
coords = seeds.from_random(size,N_seeds,cells)
grid = Grid.from_Voronoi_tessellation(cells,size,coords)
selection=np.random.randint(N_seeds)+1
- coords,material = seeds.from_grid(grid,average=average,periodic=periodic,invert=invert,selection=[selection])
+ coords,material = seeds.from_grid(grid,average=average,periodic=periodic,invert_selection=invert,selection=[selection])
assert selection not in material if invert else (selection==material).all()
diff --git a/src/CPFEM.f90 b/src/CPFEM.f90
index 8f1217a88..0f7590782 100644
--- a/src/CPFEM.f90
+++ b/src/CPFEM.f90
@@ -14,6 +14,7 @@ module CPFEM
use config
use math
use rotations
+ use polynomials
use lattice
use material
use phase
@@ -32,18 +33,18 @@ module CPFEM
real(pReal), dimension (:,:,:,:), allocatable, private :: &
CPFEM_dcsdE_knownGood !< known good tangent
- integer(pInt), public :: &
- cycleCounter = 0_pInt !< needs description
+ integer, public :: &
+ cycleCounter = 0 !< needs description
- integer(pInt), parameter, public :: &
- CPFEM_CALCRESULTS = 2_pInt**0_pInt, &
- CPFEM_AGERESULTS = 2_pInt**1_pInt, &
- CPFEM_BACKUPJACOBIAN = 2_pInt**2_pInt, &
- CPFEM_RESTOREJACOBIAN = 2_pInt**3_pInt
+ integer, parameter, public :: &
+ CPFEM_CALCRESULTS = 2**0, &
+ CPFEM_AGERESULTS = 2**1, &
+ CPFEM_BACKUPJACOBIAN = 2**2, &
+ CPFEM_RESTOREJACOBIAN = 2**3
type, private :: tNumerics
integer :: &
- iJacoStiffness !< frequency of stiffness update
+ iJacoStiffness !< frequency of stiffness update
end type tNumerics
type(tNumerics), private :: num
@@ -83,6 +84,7 @@ subroutine CPFEM_initAll
call config_init
call math_init
call rotations_init
+ call polynomials_init
call lattice_init
call discretization_marc_init
call material_init(.false.)
@@ -134,12 +136,12 @@ end subroutine CPFEM_init
!--------------------------------------------------------------------------------------------------
subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyStress, jacobian)
- integer(pInt), intent(in) :: elFE, & !< FE element number
+ integer, intent(in) :: elFE, & !< FE element number
ip !< integration point number
real(pReal), intent(in) :: dt !< time increment
real(pReal), dimension (3,3), intent(in) :: ffn, & !< deformation gradient for t=t0
ffn1 !< deformation gradient for t=t1
- integer(pInt), intent(in) :: mode !< computation mode 1: regular computation plus aging of results
+ integer, intent(in) :: mode !< computation mode 1: regular computation plus aging of results
real(pReal), intent(in) :: temperature_inp !< temperature
real(pReal), dimension(6), intent(out) :: cauchyStress !< stress as 6 vector
real(pReal), dimension(6,6), intent(out) :: jacobian !< jacobian as 66 tensor (Consistent tangent dcs/dE)
@@ -150,7 +152,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
real(pReal), dimension (3,3,3,3) :: H_sym, &
H
- integer(pInt) elCP, & ! crystal plasticity element number
+ integer elCP, & ! crystal plasticity element number
i, j, k, l, m, n, ph, homog, mySource,ce
real(pReal), parameter :: ODD_STRESS = 1e15_pReal, & !< return value for stress if terminallyIll
@@ -171,17 +173,17 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
print'(a,/)', '#############################################'; flush (6)
endif
- if (iand(mode, CPFEM_BACKUPJACOBIAN) /= 0_pInt) &
+ if (iand(mode, CPFEM_BACKUPJACOBIAN) /= 0) &
CPFEM_dcsde_knownGood = CPFEM_dcsde
- if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0_pInt) &
+ if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0) &
CPFEM_dcsde = CPFEM_dcsde_knownGood
- if (iand(mode, CPFEM_AGERESULTS) /= 0_pInt) call CPFEM_forward
+ if (iand(mode, CPFEM_AGERESULTS) /= 0) call CPFEM_forward
homogenization_F0(1:3,1:3,ce) = ffn
homogenization_F(1:3,1:3,ce) = ffn1
- if (iand(mode, CPFEM_CALCRESULTS) /= 0_pInt) then
+ if (iand(mode, CPFEM_CALCRESULTS) /= 0) then
validCalculation: if (terminallyIll) then
call random_number(rnd)
@@ -264,8 +266,8 @@ end subroutine CPFEM_forward
!--------------------------------------------------------------------------------------------------
subroutine CPFEM_results(inc,time)
- integer(pInt), intent(in) :: inc
- real(pReal), intent(in) :: time
+ integer, intent(in) :: inc
+ real(pReal), intent(in) :: time
call results_openJobFile
call results_addIncrement(inc,time)
diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90
index 647befd30..ed8fb611b 100644
--- a/src/CPFEM2.f90
+++ b/src/CPFEM2.f90
@@ -16,6 +16,7 @@ module CPFEM2
use config
use math
use rotations
+ use polynomials
use lattice
use material
use phase
@@ -57,6 +58,7 @@ subroutine CPFEM_initAll
call config_init
call math_init
call rotations_init
+ call polynomials_init
call lattice_init
#if defined(MESH)
call discretization_mesh_init(restart=interface_restartInc>0)
diff --git a/src/DAMASK_Marc.f90 b/src/DAMASK_Marc.f90
index 0525db323..6e969ced4 100644
--- a/src/DAMASK_Marc.f90
+++ b/src/DAMASK_Marc.f90
@@ -223,9 +223,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
integer :: computationMode, i, node, CPnodeID
integer(pI32) :: defaultNumThreadsInt !< default value set by Marc
- integer(pInt), save :: &
- theInc = -1_pInt, & !< needs description
- lastLovl = 0_pInt !< lovl in previous call to marc hypela2
+ integer, save :: &
+ theInc = -1, & !< needs description
+ lastLovl = 0 !< lovl in previous call to marc hypela2
real(pReal), save :: &
theTime = 0.0_pReal, & !< needs description
theDelta = 0.0_pReal
diff --git a/src/HDF5_utilities.f90 b/src/HDF5_utilities.f90
index e064997e5..d2076c2cc 100644
--- a/src/HDF5_utilities.f90
+++ b/src/HDF5_utilities.f90
@@ -1857,13 +1857,13 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
localShape
integer(HSIZE_T), intent(out), dimension(size(localShape,1)):: &
myStart, &
- globalShape !< shape of the dataset (all processes)
+ globalShape !< shape of the dataset (all processes)
integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id, aplist_id
integer, dimension(worldsize) :: &
readSize !< contribution of all processes
- integer :: ierr
integer :: hdferr
+ integer(MPI_INTEGER_KIND) :: err_MPI
!-------------------------------------------------------------------------------------------------
! creating a property list for transfer properties (is collective for MPI)
@@ -1877,8 +1877,8 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
if (parallel) then
call H5Pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call MPI_allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get total output size over each process
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,err_MPI) ! get total output size over each process
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if
#endif
myStart = int(0,HSIZE_T)
@@ -1956,7 +1956,8 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
integer, dimension(worldsize) :: writeSize !< contribution of all processes
integer(HID_T) :: dcpl
- integer :: ierr, hdferr
+ integer :: hdferr
+ integer(MPI_INTEGER_KIND) :: err_MPI
integer(HSIZE_T), parameter :: chunkSize = 1024_HSIZE_T**2/8_HSIZE_T
@@ -1977,8 +1978,8 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
writeSize(worldrank+1) = int(myShape(ubound(myShape,1)))
#ifdef PETSC
if (parallel) then
- call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get total output size over each process
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,err_MPI) ! get total output size over each process
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if
#endif
myStart = int(0,HSIZE_T)
diff --git a/src/YAML_parse.f90 b/src/YAML_parse.f90
index 9ebde963b..8a3264cff 100644
--- a/src/YAML_parse.f90
+++ b/src/YAML_parse.f90
@@ -191,8 +191,10 @@ logical function isScalar(line)
character(len=*), intent(in) :: line
- isScalar = (.not.isKeyValue(line) .and. .not.isKey(line) .and. .not.isListItem(line) &
- .and. .not.isFlow(line))
+ isScalar = (.not. isKeyValue(line) .and. &
+ .not. isKey(line) .and. &
+ .not. isListItem(line) .and. &
+ .not. isFlow(line))
end function isScalar
diff --git a/src/YAML_types.f90 b/src/YAML_types.f90
index 5884c2850..c57f602cf 100644
--- a/src/YAML_types.f90
+++ b/src/YAML_types.f90
@@ -62,6 +62,8 @@ module YAML_types
tNode_get_byKey_as1dString => tNode_get_byKey_as1dString
procedure :: &
getKey => tNode_get_byIndex_asKey
+ procedure :: &
+ Keys => tNode_getKeys
procedure :: &
getIndex => tNode_get_byKey_asIndex
procedure :: &
@@ -117,7 +119,7 @@ module YAML_types
type, extends(tNode), public :: tList
- class(tItem), pointer :: first => null()
+ class(tItem), pointer :: first => NULL()
contains
procedure :: asFormattedString => tList_asFormattedString
@@ -144,8 +146,8 @@ module YAML_types
type :: tItem
character(len=:), allocatable :: key
- class(tNode), pointer :: node => null()
- class(tItem), pointer :: next => null()
+ class(tNode), pointer :: node => NULL()
+ class(tItem), pointer :: next => NULL()
contains
final :: tItem_finalize
@@ -221,22 +223,22 @@ subroutine selfTest
select type(s1)
class is(tScalar)
s1 = '2'
- endselect
+ end select
select type(s2)
class is(tScalar)
s2 = '3'
- endselect
+ end select
select type(s3)
class is(tScalar)
s3 = '4'
- endselect
+ end select
select type(s4)
class is(tScalar)
s4 = '5'
- endselect
+ end select
allocate(tList::l1)
@@ -249,14 +251,14 @@ subroutine selfTest
if (any(dNeq(l1%as1dFloat(),[2.0_pReal,3.0_pReal]))) error stop 'tList_as1dFloat'
if (n%get_asInt(1) /= 2) error stop 'byIndex_asInt'
if (dNeq(n%get_asFloat(2),3.0_pReal)) error stop 'byIndex_asFloat'
- endselect
+ end select
allocate(tList::l3)
select type(l3)
class is(tList)
call l3%append(s3)
call l3%append(s4)
- endselect
+ end select
allocate(tList::l2)
select type(l2)
@@ -332,9 +334,12 @@ function tNode_asScalar(self) result(scalar)
class(tNode), intent(in), target :: self
class(tScalar), pointer :: scalar
+
select type(self)
class is(tScalar)
scalar => self
+ class default
+ nullify(scalar)
end select
end function tNode_asScalar
@@ -348,9 +353,12 @@ function tNode_asList(self) result(list)
class(tNode), intent(in), target :: self
class(tList), pointer :: list
+
select type(self)
class is(tList)
list => self
+ class default
+ nullify(list)
end select
end function tNode_asList
@@ -364,9 +372,12 @@ function tNode_asDict(self) result(dict)
class(tNode), intent(in), target :: self
class(tDict), pointer :: dict
+
select type(self)
class is(tDict)
dict => self
+ class default
+ nullify(dict)
end select
end function tNode_asDict
@@ -385,12 +396,13 @@ function tNode_get_byIndex(self,i) result(node)
class(tItem), pointer :: item
integer :: j
+
select type(self)
class is(tList)
self_ => self%asList()
class default
call IO_error(706,ext_msg='Expected list')
- endselect
+ end select
item => self_%first
@@ -409,15 +421,14 @@ end function tNode_get_byIndex
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_asFloat(self,i) result(nodeAsFloat)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
real(pReal) :: nodeAsFloat
- class(tNode), pointer :: node
type(tScalar), pointer :: scalar
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tScalar)
scalar => node%asScalar()
nodeAsFloat = scalar%asFloat()
@@ -433,15 +444,15 @@ end function tNode_get_byIndex_asFloat
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_asInt(self,i) result(nodeAsInt)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
integer :: nodeAsInt
class(tNode), pointer :: node
type(tScalar), pointer :: scalar
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tScalar)
scalar => node%asScalar()
nodeAsInt = scalar%asInt()
@@ -457,21 +468,20 @@ end function tNode_get_byIndex_asInt
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_asBool(self,i) result(nodeAsBool)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
logical :: nodeAsBool
- class(tNode), pointer :: node
type(tScalar), pointer :: scalar
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tScalar)
scalar => node%asScalar()
nodeAsBool = scalar%asBool()
class default
call IO_error(706,ext_msg='Expected scalar Boolean')
- endselect
+ end select
end function tNode_get_byIndex_asBool
@@ -481,21 +491,20 @@ end function tNode_get_byIndex_asBool
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_asString(self,i) result(nodeAsString)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
character(len=:), allocatable :: nodeAsString
- class(tNode), pointer :: node
type(tScalar), pointer :: scalar
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tScalar)
scalar => node%asScalar()
nodeAsString = scalar%asString()
class default
call IO_error(706,ext_msg='Expected scalar string')
- endselect
+ end select
end function tNode_get_byIndex_asString
@@ -505,21 +514,20 @@ end function tNode_get_byIndex_asString
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_as1dFloat(self,i) result(nodeAs1dFloat)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
real(pReal), dimension(:), allocatable :: nodeAs1dFloat
- class(tNode), pointer :: node
class(tList), pointer :: list
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tList)
list => node%asList()
nodeAs1dFloat = list%as1dFloat()
class default
call IO_error(706,ext_msg='Expected list of floats')
- endselect
+ end select
end function tNode_get_byIndex_as1dFloat
@@ -529,21 +537,20 @@ end function tNode_get_byIndex_as1dFloat
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_as1dInt(self,i) result(nodeAs1dInt)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
integer, dimension(:), allocatable :: nodeAs1dInt
- class(tNode), pointer :: node
class(tList), pointer :: list
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tList)
list => node%asList()
nodeAs1dInt = list%as1dInt()
class default
call IO_error(706,ext_msg='Expected list of integers')
- endselect
+ end select
end function tNode_get_byIndex_as1dInt
@@ -553,21 +560,20 @@ end function tNode_get_byIndex_as1dInt
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_as1dBool(self,i) result(nodeAs1dBool)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
logical, dimension(:), allocatable :: nodeAs1dBool
- class(tNode), pointer :: node
class(tList), pointer :: list
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tList)
list => node%asList()
nodeAs1dBool = list%as1dBool()
class default
call IO_error(706,ext_msg='Expected list of Booleans')
- endselect
+ end select
end function tNode_get_byIndex_as1dBool
@@ -577,21 +583,20 @@ end function tNode_get_byIndex_as1dBool
!--------------------------------------------------------------------------------------------------
function tNode_get_byIndex_as1dString(self,i) result(nodeAs1dString)
- class(tNode), intent(in), target :: self
- integer, intent(in) :: i
+ class(tNode), intent(in) :: self
+ integer, intent(in) :: i
character(len=:), allocatable, dimension(:) :: nodeAs1dString
- class(tNode), pointer :: node
type(tList), pointer :: list
- node => self%get(i)
- select type(node)
+
+ select type(node => self%get(i))
class is(tList)
list => node%asList()
nodeAs1dString = list%as1dString()
class default
call IO_error(706,ext_msg='Expected list of strings')
- endselect
+ end select
end function tNode_get_byIndex_as1dString
@@ -609,22 +614,50 @@ function tNode_get_byIndex_asKey(self,i) result(key)
type(tDict), pointer :: dict
type(tItem), pointer :: item
+
select type(self)
class is(tDict)
dict => self%asDict()
item => dict%first
do j = 1, min(i,dict%length)-1
item => item%next
- enddo
+ end do
class default
call IO_error(706,ext_msg='Expected dict')
- endselect
+ end select
key = item%key
end function tNode_get_byIndex_asKey
+!--------------------------------------------------------------------------------------------------
+!> @brief Get all keys from a dictionary
+!--------------------------------------------------------------------------------------------------
+function tNode_getKeys(self) result(keys)
+
+ class(tNode), intent(in) :: self
+ character(len=:), dimension(:), allocatable :: keys
+
+ character(len=pStringLen), dimension(:), allocatable :: temp
+ integer :: j, l
+
+
+ allocate(temp(self%length))
+ l = 0
+ do j = 1, self%length
+ temp(j) = self%getKey(j)
+ l = max(len_trim(temp(j)),l)
+ end do
+
+ allocate(character(l)::keys(self%length))
+ do j = 1, self%length
+ keys(j) = trim(temp(j))
+ end do
+
+end function tNode_getKeys
+
+
!-------------------------------------------------------------------------------------------------
!> @brief Checks if a given key/item is present in the dict/list
!-------------------------------------------------------------------------------------------------
@@ -658,7 +691,7 @@ function tNode_contains(self,k) result(exists)
enddo
class default
call IO_error(706,ext_msg='Expected list or dict')
- endselect
+ end select
end function tNode_contains
@@ -686,7 +719,7 @@ function tNode_get_byKey(self,k,defaultVal) result(node)
self_ => self%asDict()
class default
call IO_error(706,ext_msg='Expected dict for key '//k)
- endselect
+ end select
j = 1
item => self_%first
@@ -713,23 +746,22 @@ end function tNode_get_byKey
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_asFloat(self,k,defaultVal) result(nodeAsFloat)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
- real(pReal), intent(in),optional :: defaultVal
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
+ real(pReal), intent(in), optional :: defaultVal
real(pReal) :: nodeAsFloat
- class(tNode), pointer :: node
type(tScalar), pointer :: scalar
+
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tScalar)
scalar => node%asScalar()
nodeAsFloat = scalar%asFloat()
class default
call IO_error(706,ext_msg='Expected scalar float for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAsFloat = defaultVal
else
@@ -744,23 +776,22 @@ end function tNode_get_byKey_asFloat
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_asInt(self,k,defaultVal) result(nodeAsInt)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
- integer, intent(in),optional :: defaultVal
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
+ integer, intent(in), optional :: defaultVal
integer :: nodeAsInt
- class(tNode), pointer :: node
type(tScalar), pointer :: scalar
+
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tScalar)
scalar => node%asScalar()
nodeAsInt = scalar%asInt()
class default
call IO_error(706,ext_msg='Expected scalar integer for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAsInt = defaultVal
else
@@ -775,23 +806,22 @@ end function tNode_get_byKey_asInt
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_asBool(self,k,defaultVal) result(nodeAsBool)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
- logical, intent(in),optional :: defaultVal
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
+ logical, intent(in), optional :: defaultVal
logical :: nodeAsBool
- class(tNode), pointer :: node
type(tScalar), pointer :: scalar
+
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tScalar)
scalar => node%asScalar()
nodeAsBool = scalar%asBool()
class default
call IO_error(706,ext_msg='Expected scalar Boolean for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAsBool = defaultVal
else
@@ -806,23 +836,22 @@ end function tNode_get_byKey_asBool
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_asString(self,k,defaultVal) result(nodeAsString)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
- character(len=*), intent(in),optional :: defaultVal
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
+ character(len=*), intent(in), optional :: defaultVal
character(len=:), allocatable :: nodeAsString
- class(tNode), pointer :: node
type(tScalar), pointer :: scalar
+
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tScalar)
scalar => node%asScalar()
nodeAsString = scalar%asString()
class default
call IO_error(706,ext_msg='Expected scalar string for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAsString = defaultVal
else
@@ -837,25 +866,24 @@ end function tNode_get_byKey_asString
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_as1dFloat(self,k,defaultVal,requiredSize) result(nodeAs1dFloat)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
real(pReal), intent(in), dimension(:), optional :: defaultVal
integer, intent(in), optional :: requiredSize
real(pReal), dimension(:), allocatable :: nodeAs1dFloat
- class(tNode), pointer :: node
type(tList), pointer :: list
+
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tList)
list => node%asList()
nodeAs1dFloat = list%as1dFloat()
class default
call IO_error(706,ext_msg='Expected 1D float array for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAs1dFloat = defaultVal
else
@@ -874,25 +902,24 @@ end function tNode_get_byKey_as1dFloat
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_as2dFloat(self,k,defaultVal,requiredShape) result(nodeAs2dFloat)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
real(pReal), intent(in), dimension(:,:), optional :: defaultVal
integer, intent(in), dimension(2), optional :: requiredShape
real(pReal), dimension(:,:), allocatable :: nodeAs2dFloat
- class(tNode), pointer :: node
type(tList), pointer :: rows
+
if(self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tList)
rows => node%asList()
nodeAs2dFloat = rows%as2dFloat()
class default
call IO_error(706,ext_msg='Expected 2D float array for key '//k)
- endselect
+ end select
elseif(present(defaultVal)) then
nodeAs2dFloat = defaultVal
else
@@ -911,24 +938,22 @@ end function tNode_get_byKey_as2dFloat
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_as1dInt(self,k,defaultVal,requiredSize) result(nodeAs1dInt)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
integer, dimension(:), intent(in), optional :: defaultVal
integer, intent(in), optional :: requiredSize
integer, dimension(:), allocatable :: nodeAs1dInt
- class(tNode), pointer :: node
type(tList), pointer :: list
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tList)
list => node%asList()
nodeAs1dInt = list%as1dInt()
class default
call IO_error(706,ext_msg='Expected 1D integer array for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAs1dInt = defaultVal
else
@@ -947,23 +972,22 @@ end function tNode_get_byKey_as1dInt
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_as1dBool(self,k,defaultVal) result(nodeAs1dBool)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
logical, dimension(:), intent(in), optional :: defaultVal
logical, dimension(:), allocatable :: nodeAs1dBool
- class(tNode), pointer :: node
type(tList), pointer :: list
+
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tList)
list => node%asList()
nodeAs1dBool = list%as1dBool()
class default
call IO_error(706,ext_msg='Expected 1D Boolean array for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAs1dBool = defaultVal
else
@@ -978,23 +1002,22 @@ end function tNode_get_byKey_as1dBool
!--------------------------------------------------------------------------------------------------
function tNode_get_byKey_as1dString(self,k,defaultVal) result(nodeAs1dString)
- class(tNode), intent(in), target :: self
- character(len=*), intent(in) :: k
+ class(tNode), intent(in) :: self
+ character(len=*), intent(in) :: k
character(len=*), intent(in), dimension(:), optional :: defaultVal
character(len=:), allocatable, dimension(:) :: nodeAs1dString
- class(tNode), pointer :: node
type(tList), pointer :: list
+
if (self%contains(k)) then
- node => self%get(k)
- select type(node)
+ select type(node => self%get(k))
class is(tList)
list => node%asList()
nodeAs1dString = list%as1dString()
class default
call IO_error(706,ext_msg='Expected 1D string array for key '//k)
- endselect
+ end select
elseif (present(defaultVal)) then
nodeAs1dString = defaultVal
else
@@ -1015,11 +1038,11 @@ function output_as1dString(self) result(output) !ToDo: SR: Re
class(tNode), pointer :: output_list
integer :: o
- output_list => self%get('output',defaultVal=emptyList)
+ output_list => self%get('output',defaultVal=emptyList)
allocate(output(output_list%length))
do o = 1, output_list%length
output(o) = output_list%get_asString(o)
- enddo
+ end do
end function output_as1dString
@@ -1042,7 +1065,7 @@ function tNode_get_byKey_asIndex(self,key) result(keyIndex)
do while (associated(item%next) .and. item%key /= key)
item => item%next
keyIndex = keyIndex+1
- enddo
+ end do
if (item%key /= key) call IO_error(140,ext_msg=key)
@@ -1087,7 +1110,7 @@ recursive function tList_asFormattedString(self,indent) result(str)
if (i /= 1) str = str//repeat(' ',indent_)
str = str//'- '//item%node%asFormattedString(indent_+2)
item => item%next
- enddo
+ end do
end function tList_asFormattedString
@@ -1119,9 +1142,9 @@ recursive function tDict_asFormattedString(self,indent) result(str)
str = str//trim(item%key)//': '//item%node%asFormattedString(indent_+len_trim(item%key)+2)
class default
str = str//trim(item%key)//':'//IO_EOL//repeat(' ',indent_+2)//item%node%asFormattedString(indent_+2)
- endselect
+ end select
item => item%next
- enddo
+ end do
end function tDict_asFormattedString
@@ -1190,13 +1213,14 @@ function tList_as1dFloat(self)
type(tItem), pointer :: item
type(tScalar), pointer :: scalar
+
allocate(tList_as1dFloat(self%length))
item => self%first
do i = 1, self%length
scalar => item%node%asScalar()
tList_as1dFloat(i) = scalar%asFloat()
item => item%next
- enddo
+ end do
end function tList_as1dFloat
@@ -1213,6 +1237,7 @@ function tList_as2dFloat(self)
class(tNode), pointer :: row
type(tList), pointer :: row_data
+
row => self%get(1)
row_data => row%asList()
allocate(tList_as2dFloat(self%length,row_data%length))
@@ -1220,9 +1245,9 @@ function tList_as2dFloat(self)
do i=1,self%length
row => self%get(i)
row_data => row%asList()
- if(row_data%length /= size(tList_as2dFloat,2)) call IO_error(709,ext_msg='Varying number of columns')
+ if (row_data%length /= size(tList_as2dFloat,2)) call IO_error(709,ext_msg='Varying number of columns')
tList_as2dFloat(i,:) = self%get_as1dFloat(i)
- enddo
+ end do
end function tList_as2dFloat
@@ -1239,13 +1264,14 @@ function tList_as1dInt(self)
type(tItem), pointer :: item
type(tScalar), pointer :: scalar
+
allocate(tList_as1dInt(self%length))
item => self%first
do i = 1, self%length
scalar => item%node%asScalar()
tList_as1dInt(i) = scalar%asInt()
item => item%next
- enddo
+ end do
end function tList_as1dInt
@@ -1262,13 +1288,14 @@ function tList_as1dBool(self)
type(tItem), pointer :: item
type(tScalar), pointer :: scalar
+
allocate(tList_as1dBool(self%length))
item => self%first
do i = 1, self%length
scalar => item%node%asScalar()
tList_as1dBool(i) = scalar%asBool()
item => item%next
- enddo
+ end do
end function tList_as1dBool
@@ -1285,13 +1312,14 @@ function tList_as1dString(self)
type(tItem), pointer :: item
type(tScalar), pointer :: scalar
+
len_max = 0
item => self%first
do i = 1, self%length
scalar => item%node%asScalar()
len_max = max(len_max, len_trim(scalar%asString()))
item => item%next
- enddo
+ end do
allocate(character(len=len_max) :: tList_as1dString(self%length))
item => self%first
diff --git a/src/base64.f90 b/src/base64.f90
index 7bc00a1f9..448f57d2a 100644
--- a/src/base64.f90
+++ b/src/base64.f90
@@ -151,7 +151,7 @@ pure logical function validBase64(base64_str)
l = len(base64_str,pI64)
validBase64 = .true.
- if(mod(l,4_pI64)/=0_pI64 .or. l < 4_pInt) validBase64 = .false.
+ if(mod(l,4_pI64)/=0_pI64 .or. l < 4_pI64) validBase64 = .false.
if(verify(base64_str(:l-2_pI64),base64_encoding, kind=pI64) /= 0_pI64) validBase64 = .false.
if(verify(base64_str(l-1_pI64:),base64_encoding//'=',kind=pI64) /= 0_pI64) validBase64 = .false.
diff --git a/src/commercialFEM_fileList.f90 b/src/commercialFEM_fileList.f90
index e67149dea..8dbbea706 100644
--- a/src/commercialFEM_fileList.f90
+++ b/src/commercialFEM_fileList.f90
@@ -14,6 +14,7 @@
#include "LAPACK_interface.f90"
#include "math.f90"
#include "rotations.f90"
+#include "polynomials.f90"
#include "lattice.f90"
#include "element.f90"
#include "geometry_plastic_nonlocal.f90"
diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index b1da0c2a2..6377748be 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -75,7 +75,6 @@ program DAMASK_grid
integer :: &
i, j, m, field, &
errorID = 0, &
- ierr,&
cutBackLevel = 0, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
stepFraction = 0, & !< fraction of current time interval
l = 0, & !< current load case
@@ -86,6 +85,7 @@ program DAMASK_grid
nActiveFields = 0, &
maxCutBack, & !< max number of cut backs
stagItMax !< max number of field level staggered iterations
+ integer(MPI_INTEGER_KIND) :: err_MPI
character(len=pStringLen) :: &
incInfo
@@ -455,23 +455,23 @@ program DAMASK_grid
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
endif; flush(IO_STDOUT)
- call MPI_Allreduce(interface_SIGUSR1,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(interface_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
print'(/,1x,a)', '... writing results to file ...............................................'
flush(IO_STDOUT)
call CPFEM_results(totalIncsCounter,t)
endif
if (signal) call interface_setSIGUSR1(.false.)
- call MPI_Allreduce(interface_SIGUSR2,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(interface_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
call mechanical_restartWrite
call CPFEM_restartWrite
endif
if (signal) call interface_setSIGUSR2(.false.)
- call MPI_Allreduce(interface_SIGTERM,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(interface_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (signal) exit loadCaseLooping
endif skipping
diff --git a/src/grid/discretization_grid.f90 b/src/grid/discretization_grid.f90
index ddc9efd80..8de2de6ef 100644
--- a/src/grid/discretization_grid.f90
+++ b/src/grid/discretization_grid.f90
@@ -62,8 +62,8 @@ subroutine discretization_grid_init(restart)
integer :: &
j, &
- debug_element, debug_ip, &
- ierr
+ debug_element, debug_ip
+ integer(MPI_INTEGER_KIND) :: err_MPI
integer(C_INTPTR_T) :: &
devNull, z, z_offset
integer, dimension(worldsize) :: &
@@ -88,13 +88,13 @@ subroutine discretization_grid_init(restart)
end if
- call MPI_Bcast(grid,3,MPI_INTEGER,0,MPI_COMM_WORLD, ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Bcast(grid,3_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (grid(1) < 2) call IO_error(844, ext_msg='cells(1) must be larger than 1')
- call MPI_Bcast(geomSize,3,MPI_DOUBLE,0,MPI_COMM_WORLD, ierr)
- if (ierr /= 0) error stop 'MPI error'
- call MPI_Bcast(origin,3,MPI_DOUBLE,0,MPI_COMM_WORLD, ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Bcast(geomSize,3_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_Bcast(origin,3_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
print'(/,1x,a,3(i12,1x))', 'cells a b c: ', grid
print '(1x,a,3(es12.5,1x))', 'size x y z: ', geomSize
@@ -118,14 +118,17 @@ subroutine discretization_grid_init(restart)
myGrid = [grid(1:2),grid3]
mySize = [geomSize(1:2),size3]
- call MPI_Gather(product(grid(1:2))*grid3Offset,1,MPI_INTEGER,displs, 1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
- if (ierr /= 0) error stop 'MPI error'
- call MPI_Gather(product(myGrid), 1,MPI_INTEGER,sendcounts,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Gather(product(grid(1:2))*grid3Offset, 1_MPI_INTEGER_KIND,MPI_INTEGER,displs,&
+ 1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_Gather(product(myGrid), 1_MPI_INTEGER_KIND,MPI_INTEGER,sendcounts,&
+ 1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
allocate(materialAt(product(myGrid)))
- call MPI_Scatterv(materialAt_global,sendcounts,displs,MPI_INTEGER,materialAt,size(materialAt),MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Scatterv(materialAt_global,sendcounts,displs,MPI_INTEGER,materialAt,size(materialAt),&
+ MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call discretization_init(materialAt, &
IPcoordinates0(myGrid,mySize,grid3Offset), &
@@ -307,7 +310,7 @@ subroutine readVTI(grid,geomSize,origin,material, &
case('Float64')
as_Int = int(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)))
case default
- call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
+ call IO_error(844,ext_msg='unknown data type: '//trim(dataType))
end select
end function as_Int
@@ -335,7 +338,7 @@ subroutine readVTI(grid,geomSize,origin,material, &
case('Float64')
as_pReal = real(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)),pReal)
case default
- call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
+ call IO_error(844,ext_msg='unknown data type: '//trim(dataType))
end select
end function as_pReal
diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90
index ef229368e..96b72dbcc 100644
--- a/src/grid/grid_damage_spectral.f90
+++ b/src/grid/grid_damage_spectral.f90
@@ -39,9 +39,8 @@ module grid_damage_spectral
type(tSolutionParams) :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
- SNES :: damage_snes
+ SNES :: SNES_damage
Vec :: solution_vec
- PetscInt :: xstart, xend, ystart, yend, zstart, zend
real(pReal), dimension(:,:,:), allocatable :: &
phi_current, & !< field of current damage
phi_lastInc, & !< field of previous damage
@@ -69,7 +68,8 @@ subroutine grid_damage_spectral_init()
PetscInt, dimension(0:worldsize-1) :: localK
DM :: damage_grid
Vec :: uBound, lBound
- PetscErrorCode :: ierr
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ PetscErrorCode :: err_PETSc
class(tNode), pointer :: &
num_grid, &
num_generic
@@ -99,60 +99,71 @@ subroutine grid_damage_spectral_init()
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
- &-damage_snes_ksp_ew -damage_ksp_type fgmres',ierr)
- CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
- CHKERRQ(ierr)
-
-!--------------------------------------------------------------------------------------------------
-! initialize solver specific parts of PETSc
- call SNESCreate(PETSC_COMM_WORLD,damage_snes,ierr); CHKERRQ(ierr)
- call SNESSetOptionsPrefix(damage_snes,'damage_',ierr);CHKERRQ(ierr)
- localK = 0
- localK(worldrank) = grid3
- call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
- call DMDACreate3D(PETSC_COMM_WORLD, &
- DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
- DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
- grid(1),grid(2),grid(3), & ! global grid
- 1, 1, worldsize, &
- 1, 0, & ! #dof (damage phase field), ghost boundary width (domain overlap)
- [grid(1)],[grid(2)],localK, & ! local grid
- damage_grid,ierr) ! handle, error
- CHKERRQ(ierr)
- call SNESSetDM(damage_snes,damage_grid,ierr); CHKERRQ(ierr) ! connect snes to da
- call DMsetFromOptions(damage_grid,ierr); CHKERRQ(ierr)
- call DMsetUp(damage_grid,ierr); CHKERRQ(ierr)
- call DMCreateGlobalVector(damage_grid,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 1, i.e. every def grad tensor)
- call DMDASNESSetFunctionLocal(damage_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
- CHKERRQ(ierr)
- call SNESSetFromOptions(damage_snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
- call SNESGetType(damage_snes,snes_type,ierr); CHKERRQ(ierr)
- if (trim(snes_type) == 'vinewtonrsls' .or. &
- trim(snes_type) == 'vinewtonssls') then
- call DMGetGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
- call DMGetGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
- call VecSet(lBound,0.0_pReal,ierr); CHKERRQ(ierr)
- call VecSet(uBound,1.0_pReal,ierr); CHKERRQ(ierr)
- call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr) ! variable bounds for variational inequalities like contact mechanics, damage etc.
- call DMRestoreGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
- call DMRestoreGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
- end if
+ &-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! init fields
- call DMDAGetCorners(damage_grid,xstart,ystart,zstart,xend,yend,zend,ierr)
- CHKERRQ(ierr)
- xend = xstart + xend - 1
- yend = ystart + yend - 1
- zend = zstart + zend - 1
allocate(phi_current(grid(1),grid(2),grid3), source=1.0_pReal)
allocate(phi_lastInc(grid(1),grid(2),grid3), source=1.0_pReal)
allocate(phi_stagInc(grid(1),grid(2),grid3), source=1.0_pReal)
- call VecSet(solution_vec,1.0_pReal,ierr); CHKERRQ(ierr)
+!--------------------------------------------------------------------------------------------------
+! initialize solver specific parts of PETSc
+ call SNESCreate(PETSC_COMM_WORLD,SNES_damage,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetOptionsPrefix(SNES_damage,'damage_',err_PETSc)
+ CHKERRQ(err_PETSc)
+ localK = 0_pPetscInt
+ localK(worldrank) = int(grid3,pPetscInt)
+ call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call DMDACreate3D(PETSC_COMM_WORLD, &
+ DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
+ DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
+ int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
+ 1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
+ 1_pPetscInt, 0_pPetscInt, & ! #dof (phi, scalar), ghost boundary width (domain overlap)
+ [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
+ damage_grid,err_PETSc) ! handle, error
+ CHKERRQ(err_PETSc)
+ call DMsetFromOptions(damage_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMsetUp(damage_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMCreateGlobalVector(damage_grid,solution_vec,err_PETSc) ! global solution vector (grid x 1, i.e. every def grad tensor)
+ CHKERRQ(err_PETSc)
+ call DMDASNESSetFunctionLocal(damage_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
+ CHKERRQ(err_PETSc)
+ call SNESSetDM(SNES_damage,damage_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetFromOptions(SNES_damage,err_PETSc) ! pull it all together with additional CLI arguments
+ CHKERRQ(err_PETSc)
+ call SNESGetType(SNES_damage,snes_type,err_PETSc)
+ CHKERRQ(err_PETSc)
+ if (trim(snes_type) == 'vinewtonrsls' .or. &
+ trim(snes_type) == 'vinewtonssls') then
+ call DMGetGlobalVector(damage_grid,lBound,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetGlobalVector(damage_grid,uBound,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecSet(lBound,0.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecSet(uBound,1.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESVISetVariableBounds(SNES_damage,lBound,uBound,err_PETSc) ! variable bounds for variational inequalities
+ CHKERRQ(err_PETSc)
+ call DMRestoreGlobalVector(damage_grid,lBound,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMRestoreGlobalVector(damage_grid,uBound,err_PETSc)
+ CHKERRQ(err_PETSc)
+ end if
+ call VecSet(solution_vec,1.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
- call updateReference
+ call updateReference()
end subroutine grid_damage_spectral_init
@@ -169,7 +180,8 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
PetscInt :: devNull
PetscReal :: phi_min, phi_max, stagNorm
- PetscErrorCode :: ierr
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ PetscErrorCode :: err_PETSc
SNESConvergedReason :: reason
solution%converged =.false.
@@ -178,8 +190,10 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
! set module wide availabe data
params%Delta_t = Delta_t
- call SNESSolve(damage_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
- call SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr)
+ call SNESSolve(SNES_damage,PETSC_NULL_VEC,solution_vec,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetConvergedReason(SNES_damage,reason,err_PETSc)
+ CHKERRQ(err_PETSc)
if (reason < 1) then
solution%converged = .false.
@@ -189,9 +203,11 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
solution%iterationsNeeded = totalIter
end if
stagNorm = maxval(abs(phi_current - phi_stagInc))
- call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
solution%stagConverged = stagNorm < max(num%eps_damage_atol, num%eps_damage_rtol*maxval(phi_current))
- call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
phi_stagInc = phi_current
!--------------------------------------------------------------------------------------------------
@@ -202,8 +218,10 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
call homogenization_set_phi(phi_current(i,j,k),ce)
end do; end do; end do
- call VecMin(solution_vec,devNull,phi_min,ierr); CHKERRQ(ierr)
- call VecMax(solution_vec,devNull,phi_max,ierr); CHKERRQ(ierr)
+ call VecMin(solution_vec,devNull,phi_min,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecMax(solution_vec,devNull,phi_max,err_PETSc)
+ CHKERRQ(err_PETSc)
if (solution%converged) &
print'(/,1x,a)', '... nonlocal damage converged .....................................'
print'(/,1x,a,f8.6,2x,f8.6,2x,e11.4)', 'Minimum|Maximum|Delta Damage = ', phi_min, phi_max, stagNorm
@@ -221,18 +239,21 @@ subroutine grid_damage_spectral_forward(cutBack)
logical, intent(in) :: cutBack
integer :: i, j, k, ce
DM :: dm_local
- PetscScalar, dimension(:,:,:), pointer :: x_scal
- PetscErrorCode :: ierr
+ PetscScalar, dimension(:,:,:), pointer :: phi_PETSc
+ PetscErrorCode :: err_PETSc
if (cutBack) then
phi_current = phi_lastInc
phi_stagInc = phi_lastInc
!--------------------------------------------------------------------------------------------------
! reverting damage field state
- call SNESGetDM(damage_snes,dm_local,ierr); CHKERRQ(ierr)
- call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr) !< get the data out of PETSc to work with
- x_scal(xstart:xend,ystart:yend,zstart:zend) = phi_current
- call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)
+ call SNESGetDM(SNES_damage,dm_local,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(dm_local,solution_vec,phi_PETSc,err_PETSc) !< get the data out of PETSc to work with
+ CHKERRQ(err_PETSc)
+ phi_PETSc = phi_current
+ call DMDAVecRestoreArrayF90(dm_local,solution_vec,phi_PETSc,err_PETSc)
+ CHKERRQ(err_PETSc)
ce = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
@@ -249,7 +270,7 @@ end subroutine grid_damage_spectral_forward
!--------------------------------------------------------------------------------------------------
!> @brief forms the spectral damage residual vector
!--------------------------------------------------------------------------------------------------
-subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
+subroutine formResidual(in,x_scal,r,dummy,err_PETSc)
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in
@@ -258,9 +279,9 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
x_scal
PetscScalar, dimension( &
X_RANGE,Y_RANGE,Z_RANGE), intent(out) :: &
- f_scal
+ r
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
integer :: i, j, k, ce
@@ -301,7 +322,8 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
!--------------------------------------------------------------------------------------------------
! constructing residual
- f_scal = scalarField_real(1:grid(1),1:grid(2),1:grid3) - phi_current
+ r = scalarField_real(1:grid(1),1:grid(2),1:grid3) - phi_current
+ err_PETSc = 0
end subroutine formResidual
@@ -311,7 +333,8 @@ end subroutine formResidual
!--------------------------------------------------------------------------------------------------
subroutine updateReference()
- integer :: ce,ierr
+ integer :: ce
+ integer(MPI_INTEGER_KIND) :: err_MPI
K_ref = 0.0_pReal
@@ -322,9 +345,11 @@ subroutine updateReference()
end do
K_ref = K_ref*wgt
- call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,K_ref,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
mu_ref = mu_ref*wgt
- call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end subroutine updateReference
diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90
index e1dc3dabe..6a3f1323d 100644
--- a/src/grid/grid_mech_FEM.f90
+++ b/src/grid/grid_mech_FEM.f90
@@ -50,7 +50,7 @@ module grid_mechanical_FEM
!--------------------------------------------------------------------------------------------------
! PETSc data
DM :: mechanical_grid
- SNES :: mechanical_snes
+ SNES :: SNES_mechanical
Vec :: solution_current, solution_lastInc, solution_rate
!--------------------------------------------------------------------------------------------------
@@ -60,7 +60,6 @@ module grid_mechanical_FEM
real(pReal), dimension(3) :: delta
real(pReal), dimension(3,8) :: BMat
real(pReal), dimension(8,8) :: HGMat
- PetscInt :: xstart,ystart,zstart,xend,yend,zend
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
@@ -107,7 +106,8 @@ subroutine grid_mechanical_FEM_init
1.0_pReal,-1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal], [4,8])
real(pReal), dimension(3,3,3,3) :: devNull
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
PetscInt, dimension(0:worldsize-1) :: localK
@@ -145,12 +145,11 @@ subroutine grid_mechanical_FEM_init
! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS, &
'-mechanical_snes_type newtonls -mechanical_ksp_type fgmres &
- &-mechanical_ksp_max_it 25 -mechanical_pc_type ml &
- &-mechanical_mg_levels_ksp_type chebyshev', &
- ierr)
- CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
- CHKERRQ(ierr)
+ &-mechanical_ksp_max_it 25', &
+ err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! allocate global fields
@@ -160,62 +159,61 @@ subroutine grid_mechanical_FEM_init
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
- call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,ierr)
- CHKERRQ(ierr)
- call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',ierr)
- CHKERRQ(ierr)
- localK = 0
- localK(worldrank) = grid3
- call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call SNESCreate(PETSC_COMM_WORLD,SNES_mechanical,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetOptionsPrefix(SNES_mechanical,'mechanical_',err_PETSc)
+ CHKERRQ(err_PETSc)
+ localK = 0_pPetscInt
+ localK(worldrank) = int(grid3,pPetscInt)
+ call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, &
DMDA_STENCIL_BOX, &
- grid(1),grid(2),grid(3), &
- 1, 1, worldsize, &
- 3, 1, &
- [grid(1)],[grid(2)],localK, &
- mechanical_grid,ierr)
- CHKERRQ(ierr)
- call SNESSetDM(mechanical_snes,mechanical_grid,ierr)
- CHKERRQ(ierr)
- call DMsetFromOptions(mechanical_grid,ierr)
- CHKERRQ(ierr)
- call DMsetUp(mechanical_grid,ierr)
- CHKERRQ(ierr)
- call DMDASetUniformCoordinates(mechanical_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
- CHKERRQ(ierr)
- call DMCreateGlobalVector(mechanical_grid,solution_current,ierr)
- CHKERRQ(ierr)
- call DMCreateGlobalVector(mechanical_grid,solution_lastInc,ierr)
- CHKERRQ(ierr)
- call DMCreateGlobalVector(mechanical_grid,solution_rate ,ierr)
- CHKERRQ(ierr)
- call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,ierr)
- CHKERRQ(ierr)
- call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,ierr)
- CHKERRQ(ierr)
- call SNESSetConvergenceTest(mechanical_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "_converged"
- CHKERRQ(ierr)
- call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1), ierr) ! ignore linear solve failures
- CHKERRQ(ierr)
- call SNESSetFromOptions(mechanical_snes,ierr) ! pull it all together with additional cli arguments
- CHKERRQ(ierr)
+ int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
+ 1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
+ 3_pPetscInt, 1_pPetscInt, & ! #dof (u, vector), ghost boundary width (domain overlap)
+ [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
+ mechanical_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMsetFromOptions(mechanical_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMsetUp(mechanical_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDASetUniformCoordinates(mechanical_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMCreateGlobalVector(mechanical_grid,solution_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMCreateGlobalVector(mechanical_grid,solution_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMCreateGlobalVector(mechanical_grid,solution_rate ,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetConvergenceTest(SNES_mechanical,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "_converged"
+ CHKERRQ(err_PETSc)
+ call SNESSetMaxLinearSolveFailures(SNES_mechanical, huge(1_pPetscInt), err_PETSc) ! ignore linear solve failures
+ CHKERRQ(err_PETSc)
+ call SNESSetDM(SNES_mechanical,mechanical_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetFromOptions(SNES_mechanical,err_PETSc) ! pull it all together with additional cli arguments
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! init fields
- call VecSet(solution_current,0.0_pReal,ierr);CHKERRQ(ierr)
- call VecSet(solution_lastInc,0.0_pReal,ierr);CHKERRQ(ierr)
- call VecSet(solution_rate ,0.0_pReal,ierr);CHKERRQ(ierr)
- call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
- CHKERRQ(ierr)
- call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
- CHKERRQ(ierr)
+ call VecSet(solution_current,0.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecSet(solution_lastInc,0.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecSet(solution_rate ,0.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
- call DMDAGetCorners(mechanical_grid,xstart,ystart,zstart,xend,yend,zend,ierr) ! local grid extent
- CHKERRQ(ierr)
- xend = xstart+xend-1
- yend = ystart+yend-1
- zend = zstart+zend-1
delta = geomSize/real(grid,pReal) ! grid spacing
detJ = product(delta) ! cell volume
@@ -240,17 +238,17 @@ subroutine grid_mechanical_FEM_init
groupHandle = HDF5_openGroup(fileHandle,'solver')
call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
- call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if(ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
- call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if(ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
- call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if(ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
- call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if(ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
call HDF5_read(u_current,groupHandle,'u')
@@ -266,19 +264,19 @@ subroutine grid_mechanical_FEM_init
call utilities_constitutiveResponse(P_current,P_av,C_volAvg,devNull, & ! stress field, stress avg, global average of stiffness and (min+max)/2
F, & ! target F
0.0_pReal) ! time increment
- call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
- CHKERRQ(ierr)
- call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
- CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
restartRead2: if (interface_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
- call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if(ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
- call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if(ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
@@ -301,7 +299,7 @@ function grid_mechanical_FEM_solution(incInfoIn) result(solution)
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
SNESConvergedReason :: reason
incInfo = incInfoIn
@@ -310,15 +308,10 @@ function grid_mechanical_FEM_solution(incInfoIn) result(solution)
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
-!--------------------------------------------------------------------------------------------------
-! solve BVP
- call SNESsolve(mechanical_snes,PETSC_NULL_VEC,solution_current,ierr)
- CHKERRQ(ierr)
-
-!--------------------------------------------------------------------------------------------------
-! check convergence
- call SNESGetConvergedReason(mechanical_snes,reason,ierr)
- CHKERRQ(ierr)
+ call SNESsolve(SNES_mechanical,PETSC_NULL_VEC,solution_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetConvergedReason(SNES_mechanical,reason,err_PETSc)
+ CHKERRQ(err_PETSc)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
@@ -348,22 +341,22 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
deformation_BC
type(rotation), intent(in) :: &
rotation_BC
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
- call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
- CHKERRQ(ierr)
- call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
- CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
if (cutBack) then
C_volAvg = C_volAvgLastInc
else
C_volAvgLastInc = C_volAvg
- F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
+ F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
F_aim_lastInc = F_aim
!-----------------------------------------------------------------------------------------------
@@ -380,13 +373,16 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
endif
if (guess) then
- call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,ierr)
- CHKERRQ(ierr)
- call VecScale(solution_rate,1.0_pReal/Delta_t_old,ierr); CHKERRQ(ierr)
+ call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecScale(solution_rate,1.0_pReal/Delta_t_old,err_PETSc)
+ CHKERRQ(err_PETSc)
else
- call VecSet(solution_rate,0.0_pReal,ierr); CHKERRQ(ierr)
+ call VecSet(solution_rate,0.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
endif
- call VecCopy(solution_current,solution_lastInc,ierr); CHKERRQ(ierr)
+ call VecCopy(solution_current,solution_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
F_lastInc = F
@@ -401,12 +397,12 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
if (stress_BC%myType=='dot_P') P_aim = P_aim &
+ merge(.0_pReal,stress_BC%values,stress_BC%mask)*Delta_t
- call VecAXPY(solution_current,Delta_t,solution_rate,ierr); CHKERRQ(ierr)
-
- call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
- CHKERRQ(ierr)
- call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
- CHKERRQ(ierr)
+ call VecAXPY(solution_current,Delta_t,solution_rate,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! set module wide available data
@@ -432,15 +428,15 @@ end subroutine grid_mechanical_FEM_updateCoords
!--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_FEM_restartWrite
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
integer(HID_T) :: fileHandle, groupHandle
PetscScalar, dimension(:,:,:,:), pointer :: u_current,u_lastInc
- call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
- CHKERRQ(ierr)
- call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
- CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
@@ -466,10 +462,10 @@ subroutine grid_mechanical_FEM_restartWrite
call HDF5_closeFile(fileHandle)
endif
- call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
- CHKERRQ(ierr)
- call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
- CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine grid_mechanical_FEM_restartWrite
@@ -477,7 +473,7 @@ end subroutine grid_mechanical_FEM_restartWrite
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
-subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,ierr)
+subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,err_PETSc)
SNES :: snes_local
PetscInt, intent(in) :: PETScIter
@@ -487,7 +483,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
real(pReal) :: &
err_div, &
divTol, &
@@ -513,6 +509,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
+ err_PETSc = 0
end subroutine converged
@@ -521,24 +518,25 @@ end subroutine converged
!> @brief forms the residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(da_local,x_local, &
- f_local,dummy,ierr)
+ f_local,dummy,err_PETSc)
DM :: da_local
Vec :: x_local, f_local
- PetscScalar, pointer,dimension(:,:,:,:) :: x_scal, f_scal
+ PetscScalar, pointer,dimension(:,:,:,:) :: x_scal, r
PetscScalar, dimension(8,3) :: x_elem, f_elem
PetscInt :: i, ii, j, jj, k, kk, ctr, ele
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
real(pReal), dimension(3,3,3,3) :: devNull
- call SNESGetNumberFunctionEvals(mechanical_snes,nfuncs,ierr)
- CHKERRQ(ierr)
- call SNESGetIterationNumber(mechanical_snes,PETScIter,ierr)
- CHKERRQ(ierr)
+ call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetIterationNumber(SNES_mechanical,PETScIter,err_PETSc)
+ CHKERRQ(err_PETSc)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
@@ -556,24 +554,26 @@ subroutine formResidual(da_local,x_local, &
!--------------------------------------------------------------------------------------------------
! get deformation gradient
- call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
- do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
+ call DMDAVecGetArrayF90(da_local,x_local,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ do k = grid3offset+1, grid3offset+grid3; do j = 1, grid(2); do i = 1, grid(1)
ctr = 0
- do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
+ do kk = -1, 0; do jj = -1, 0; do ii = -1, 0
ctr = ctr + 1
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
- ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
- F(1:3,1:3,ii,jj,kk) = params%rotation_BC%rotate(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
+ F(1:3,1:3,i,j,k-grid3offset) = params%rotation_BC%rotate(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
enddo; enddo; enddo
- call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call utilities_constitutiveResponse(P_current,&
P_av,C_volAvg,devNull, &
F,params%Delta_t,params%rotation_BC)
- call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
!--------------------------------------------------------------------------------------------------
! stress BC handling
@@ -582,47 +582,53 @@ subroutine formResidual(da_local,x_local, &
!--------------------------------------------------------------------------------------------------
! constructing residual
- call VecSet(f_local,0.0_pReal,ierr);CHKERRQ(ierr)
- call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
- call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
+ call VecSet(f_local,0.0_pReal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(da_local,f_local,r,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(da_local,x_local,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
ele = 0
- do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
+ do k = grid3offset+1, grid3offset+grid3; do j = 1, grid(2); do i = 1, grid(1)
ctr = 0
- do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
+ do kk = -1, 0; do jj = -1, 0; do ii = -1, 0
ctr = ctr + 1
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
- ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
ele = ele + 1
- f_elem = matmul(transpose(BMat),transpose(P_current(1:3,1:3,ii,jj,kk)))*detJ + &
+ f_elem = matmul(transpose(BMat),transpose(P_current(1:3,1:3,i,j,k-grid3offset)))*detJ + &
matmul(HGMat,x_elem)*(homogenization_dPdF(1,1,1,1,ele) + &
homogenization_dPdF(2,2,2,2,ele) + &
homogenization_dPdF(3,3,3,3,ele))/3.0_pReal
ctr = 0
- do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
+ do kk = -1, 0; do jj = -1, 0; do ii = -1, 0
ctr = ctr + 1
- f_scal(0:2,i+ii,j+jj,k+kk) = f_scal(0:2,i+ii,j+jj,k+kk) + f_elem(ctr,1:3)
+ r(0:2,i+ii,j+jj,k+kk) = r(0:2,i+ii,j+jj,k+kk) + f_elem(ctr,1:3)
enddo; enddo; enddo
enddo; enddo; enddo
- call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
- call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecRestoreArrayF90(da_local,f_local,r,err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! applying boundary conditions
- call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
- if (zstart == 0) then
- f_scal(0:2,xstart,ystart,zstart) = 0.0
- f_scal(0:2,xend+1,ystart,zstart) = 0.0
- f_scal(0:2,xstart,yend+1,zstart) = 0.0
- f_scal(0:2,xend+1,yend+1,zstart) = 0.0
- endif
- if (zend + 1 == grid(3)) then
- f_scal(0:2,xstart,ystart,zend+1) = 0.0
- f_scal(0:2,xend+1,ystart,zend+1) = 0.0
- f_scal(0:2,xstart,yend+1,zend+1) = 0.0
- f_scal(0:2,xend+1,yend+1,zend+1) = 0.0
- endif
- call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(da_local,f_local,r,err_PETSc)
+ CHKERRQ(err_PETSc)
+ if (grid3offset == 0) then
+ r(0:2,0, 0, 0) = 0.0_pReal
+ r(0:2,grid(1),0, 0) = 0.0_pReal
+ r(0:2,0, grid(2),0) = 0.0_pReal
+ r(0:2,grid(1),grid(2),0) = 0.0_pReal
+ end if
+ if (grid3+grid3offset == grid(3)) then
+ r(0:2,0, 0, grid(3)) = 0.0_pReal
+ r(0:2,grid(1),0, grid(3)) = 0.0_pReal
+ r(0:2,0, grid(2),grid(3)) = 0.0_pReal
+ r(0:2,grid(1),grid(2),grid(3)) = 0.0_pReal
+ end if
+ call DMDAVecRestoreArrayF90(da_local,f_local,r,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine formResidual
@@ -630,7 +636,7 @@ end subroutine formResidual
!--------------------------------------------------------------------------------------------------
!> @brief forms the FEM stiffness matrix
!--------------------------------------------------------------------------------------------------
-subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
+subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,err_PETSc)
DM :: da_local
Vec :: x_local, coordinates
@@ -639,24 +645,27 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
PetscScalar,pointer,dimension(:,:,:,:) :: x_scal
PetscScalar,dimension(24,24) :: K_ele
PetscScalar,dimension(9,24) :: BMatFull
- PetscInt :: i, ii, j, jj, k, kk, ctr, ele
+ PetscInt :: i, ii, j, jj, k, kk, ctr, ce
PetscInt,dimension(3),parameter :: rows = [0, 1, 2]
PetscScalar :: diag
PetscObject :: dummy
MatNullSpace :: matnull
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
BMatFull = 0.0
BMatFull(1:3,1 :8 ) = BMat
BMatFull(4:6,9 :16) = BMat
BMatFull(7:9,17:24) = BMat
- call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr)
- call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
- call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
- ele = 0
- do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
+ call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatZeroEntries(Jac,err_PETSc)
+ CHKERRQ(err_PETSc)
+ ce = 0
+ do k = grid3offset+1, grid3offset+grid3; do j = 1, grid(2); do i = 1, grid(1)
ctr = 0
- do kk = 0, 1; do jj = 0, 1; do ii = 0, 1
+ do kk = -1, 0; do jj = -1, 0; do ii = -1, 0
ctr = ctr + 1
col(MatStencil_i,ctr ) = i+ii
col(MatStencil_j,ctr ) = j+jj
@@ -672,49 +681,60 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
col(MatStencil_c,ctr+16) = 2
enddo; enddo; enddo
row = col
- ele = ele + 1
+ ce = ce + 1
K_ele = 0.0
- K_ele(1 :8 ,1 :8 ) = HGMat*(homogenization_dPdF(1,1,1,1,ele) + &
- homogenization_dPdF(2,2,2,2,ele) + &
- homogenization_dPdF(3,3,3,3,ele))/3.0_pReal
- K_ele(9 :16,9 :16) = HGMat*(homogenization_dPdF(1,1,1,1,ele) + &
- homogenization_dPdF(2,2,2,2,ele) + &
- homogenization_dPdF(3,3,3,3,ele))/3.0_pReal
- K_ele(17:24,17:24) = HGMat*(homogenization_dPdF(1,1,1,1,ele) + &
- homogenization_dPdF(2,2,2,2,ele) + &
- homogenization_dPdF(3,3,3,3,ele))/3.0_pReal
+ K_ele(1 :8 ,1 :8 ) = HGMat*(homogenization_dPdF(1,1,1,1,ce) + &
+ homogenization_dPdF(2,2,2,2,ce) + &
+ homogenization_dPdF(3,3,3,3,ce))/3.0_pReal
+ K_ele(9 :16,9 :16) = HGMat*(homogenization_dPdF(1,1,1,1,ce) + &
+ homogenization_dPdF(2,2,2,2,ce) + &
+ homogenization_dPdF(3,3,3,3,ce))/3.0_pReal
+ K_ele(17:24,17:24) = HGMat*(homogenization_dPdF(1,1,1,1,ce) + &
+ homogenization_dPdF(2,2,2,2,ce) + &
+ homogenization_dPdF(3,3,3,3,ce))/3.0_pReal
K_ele = K_ele + &
matmul(transpose(BMatFull), &
- matmul(reshape(reshape(homogenization_dPdF(1:3,1:3,1:3,1:3,ele), &
+ matmul(reshape(reshape(homogenization_dPdF(1:3,1:3,1:3,1:3,ce), &
shape=[3,3,3,3], order=[2,1,4,3]),shape=[9,9]),BMatFull))*detJ
- call MatSetValuesStencil(Jac,24,row,24,col,K_ele,ADD_VALUES,ierr)
- CHKERRQ(ierr)
+ call MatSetValuesStencil(Jac,24_pPETScInt,row,24_pPetscInt,col,K_ele,ADD_VALUES,err_PETSc)
+ CHKERRQ(err_PETSc)
enddo; enddo; enddo
- call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
+ call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! applying boundary conditions
- diag = (C_volAvg(1,1,1,1)/delta(1)**2 + &
- C_volAvg(2,2,2,2)/delta(2)**2 + &
- C_volAvg(3,3,3,3)/delta(3)**2)*detJ
- call MatZeroRowsColumns(Jac,size(rows),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,ierr)
- CHKERRQ(ierr)
- call DMGetGlobalVector(da_local,coordinates,ierr); CHKERRQ(ierr)
- call DMDAVecGetArrayF90(da_local,coordinates,x_scal,ierr); CHKERRQ(ierr)
- ele = 0
- do k = zstart, zend; do j = ystart, yend; do i = xstart, xend
- ele = ele + 1
- x_scal(0:2,i,j,k) = discretization_IPcoords(1:3,ele)
+ diag = (C_volAvg(1,1,1,1)/delta(1)**2 + C_volAvg(2,2,2,2)/delta(2)**2 + C_volAvg(3,3,3,3)/delta(3)**2) &
+ * detJ
+ call MatZeroRowsColumns(Jac,size(rows,kind=pPetscInt),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetGlobalVector(da_local,coordinates,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(da_local,coordinates,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ ce = 0
+ do k = grid3offset+1, grid3offset+grid3; do j = 1, grid(2); do i = 1, grid(1)
+ ce = ce + 1
+ x_scal(0:2,i-1,j-1,k-1) = discretization_IPcoords(1:3,ce)
enddo; enddo; enddo
- call DMDAVecRestoreArrayF90(da_local,coordinates,x_scal,ierr); CHKERRQ(ierr) ! initialize to undeformed coordinates (ToDo: use ip coordinates)
- call MatNullSpaceCreateRigidBody(coordinates,matnull,ierr); CHKERRQ(ierr) ! get rigid body deformation modes
- call DMRestoreGlobalVector(da_local,coordinates,ierr); CHKERRQ(ierr)
- call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
- call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
- call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da_local,coordinates,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc) ! initialize to undeformed coordinates (ToDo: use ip coordinates)
+ call MatNullSpaceCreateRigidBody(coordinates,matnull,err_PETSc)
+ CHKERRQ(err_PETSc) ! get rigid body deformation modes
+ call DMRestoreGlobalVector(da_local,coordinates,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatSetNullSpace(Jac,matnull,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatSetNearNullSpace(Jac,matnull,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatNullSpaceDestroy(matnull,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine formJacobian
diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90
index 66b703ed6..c60c542d0 100644
--- a/src/grid/grid_mech_spectral_basic.f90
+++ b/src/grid/grid_mech_spectral_basic.f90
@@ -50,7 +50,7 @@ module grid_mechanical_spectral_basic
!--------------------------------------------------------------------------------------------------
! PETSc data
DM :: da
- SNES :: snes
+ SNES :: SNES_mechanical
Vec :: solution_vec
!--------------------------------------------------------------------------------------------------
@@ -97,7 +97,8 @@ contains
subroutine grid_mechanical_spectral_basic_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
PetscScalar, pointer, dimension(:,:,:,:) :: &
F ! pointer to solution data
PetscInt, dimension(0:worldsize-1) :: localK
@@ -145,10 +146,10 @@ subroutine grid_mechanical_spectral_basic_init
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',ierr)
- CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
- CHKERRQ(ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! allocate global fields
@@ -157,33 +158,42 @@ subroutine grid_mechanical_spectral_basic_init
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
- call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
- call SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
- localK = 0
- localK(worldrank) = grid3
- call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call SNESCreate(PETSC_COMM_WORLD,SNES_mechanical,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetOptionsPrefix(SNES_mechanical,'mechanical_',err_PETSc)
+ CHKERRQ(err_PETSc)
+ localK = 0_pPetscInt
+ localK(worldrank) = int(grid3,pPetscInt)
+ call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
- grid(1),grid(2),grid(3), & ! global grid
- 1 , 1, worldsize, &
- 9, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
- [grid(1)],[grid(2)],localK, & ! local grid
- da,ierr) ! handle, error
- CHKERRQ(ierr)
- call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
- call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
- call DMsetUp(da,ierr); CHKERRQ(ierr)
- call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor)
- call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
- CHKERRQ(ierr)
- call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
- CHKERRQ(ierr)
- call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
+ int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
+ 1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
+ 9_pPetscInt, 0_pPetscInt, & ! #dof (F, tensor), ghost boundary width (domain overlap)
+ [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
+ da,err_PETSc) ! handle, error
+ CHKERRQ(err_PETSc)
+ call DMsetFromOptions(da,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMsetUp(da,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMcreateGlobalVector(da,solution_vec,err_PETSc) ! global solution vector (grid x 9, i.e. every def grad tensor)
+ CHKERRQ(err_PETSc)
+ call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
+ CHKERRQ(err_PETSc)
+ call SNESsetConvergenceTest(SNES_mechanical,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
+ CHKERRQ(err_PETSc)
+ call SNESSetDM(SNES_mechanical,da,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESsetFromOptions(SNES_mechanical,err_PETSc) ! pull it all together with additional CLI arguments
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! init fields
- call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! places pointer on PETSc data
+ call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc) ! places pointer on PETSc data
+ CHKERRQ(err_PETSc)
restartRead: if (interface_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
@@ -192,17 +202,17 @@ subroutine grid_mechanical_spectral_basic_init
groupHandle = HDF5_openGroup(fileHandle,'solver')
call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
- call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
- call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
- call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
- call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
@@ -216,24 +226,28 @@ subroutine grid_mechanical_spectral_basic_init
call utilities_constitutiveResponse(P,P_av,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal) ! time increment
- call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer
+ call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc) ! deassociate pointer
+ CHKERRQ(err_PETSc)
restartRead2: if (interface_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
- call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
- call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
- MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
- call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
- call MPI_File_close(fileUnit,ierr)
+ MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_STATUS_IGNORE,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_File_close(fileUnit,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
@@ -255,7 +269,7 @@ function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
SNESConvergedReason :: reason
incInfo = incInfoIn
@@ -265,13 +279,10 @@ function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if (num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
-!--------------------------------------------------------------------------------------------------
-! solve BVP
- call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
-
-!--------------------------------------------------------------------------------------------------
-! check convergence
- call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
+ call SNESsolve(SNES_mechanical,PETSC_NULL_VEC,solution_vec,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetConvergedReason(SNES_mechanical,reason,err_PETSc)
+ CHKERRQ(err_PETSc)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
@@ -301,11 +312,12 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
deformation_BC
type(rotation), intent(in) :: &
rotation_BC
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
PetscScalar, pointer, dimension(:,:,:,:) :: F
- call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)
+ CHKERRQ(err_PETSc)
if (cutBack) then
C_volAvg = C_volAvgLastInc
@@ -314,7 +326,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg
- F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
+ F_aimDot = merge(merge(.0_pReal,(F_aim-F_aim_lastInc)/Delta_t_old,stress_BC%mask),.0_pReal,guess) ! estimate deformation rate for prescribed stress components
F_aim_lastInc = F_aim
!-----------------------------------------------------------------------------------------------
@@ -348,7 +360,8 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
F = reshape(utilities_forwardField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
- call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! set module wide available data
@@ -364,12 +377,14 @@ end subroutine grid_mechanical_spectral_basic_forward
!--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_basic_updateCoords
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
PetscScalar, dimension(:,:,:,:), pointer :: F
- call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)
+ CHKERRQ(err_PETSc)
call utilities_updateCoords(F)
- call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine grid_mechanical_spectral_basic_updateCoords
@@ -379,11 +394,12 @@ end subroutine grid_mechanical_spectral_basic_updateCoords
!--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_basic_restartWrite
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
integer(HID_T) :: fileHandle, groupHandle
PetscScalar, dimension(:,:,:,:), pointer :: F
- call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)
+ CHKERRQ(err_PETSc)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
@@ -410,7 +426,8 @@ subroutine grid_mechanical_spectral_basic_restartWrite
if (num%update_gamma) call utilities_saveReferenceStiffness
- call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine grid_mechanical_spectral_basic_restartWrite
@@ -418,7 +435,7 @@ end subroutine grid_mechanical_spectral_basic_restartWrite
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
-subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
+subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,err_PETSc)
SNES :: snes_local
PetscInt, intent(in) :: PETScIter
@@ -428,7 +445,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
devNull3
SNESConvergedReason :: reason
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
real(pReal) :: &
divTol, &
BCTol
@@ -452,6 +469,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
+ err_PETSc = 0
end subroutine converged
@@ -460,23 +478,26 @@ end subroutine converged
!> @brief forms the residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(in, F, &
- residuum, dummy, ierr)
+ r, dummy, err_PETSc)
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work)
PetscScalar, dimension(3,3,XG_RANGE,YG_RANGE,ZG_RANGE), &
intent(in) :: F !< deformation gradient field
PetscScalar, dimension(3,3,X_RANGE,Y_RANGE,Z_RANGE), &
- intent(out) :: residuum !< residuum field
+ intent(out) :: r !< residuum field
real(pReal), dimension(3,3) :: &
deltaF_aim
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
- call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
- call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
+ call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetIterationNumber(SNES_mechanical,PETScIter,err_PETSc)
+ CHKERRQ(err_PETSc)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
@@ -494,10 +515,11 @@ subroutine formResidual(in, F, &
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
- call utilities_constitutiveResponse(residuum, & ! "residuum" gets field of first PK stress (to save memory)
+ call utilities_constitutiveResponse(r, & ! residuum gets field of first PK stress (to save memory)
P_av,C_volAvg,C_minMaxAvg, &
F,params%Delta_t,params%rotation_BC)
- call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
!--------------------------------------------------------------------------------------------------
! stress BC handling
@@ -508,7 +530,7 @@ subroutine formResidual(in, F, &
!--------------------------------------------------------------------------------------------------
! updated deformation gradient using fix point algorithm of basic scheme
tensorField_real = 0.0_pReal
- tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residuum ! store fPK field for subsequent FFT forward transform
+ tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = r ! store fPK field for subsequent FFT forward transform
call utilities_FFTtensorForward ! FFT forward of global "tensorField_real"
err_div = utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use
call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
@@ -516,7 +538,7 @@ subroutine formResidual(in, F, &
!--------------------------------------------------------------------------------------------------
! constructing residual
- residuum = tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) ! Gamma*P gives correction towards div(P) = 0, so needs to be zero, too
+ r = tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) ! Gamma*P gives correction towards div(P) = 0, so needs to be zero, too
end subroutine formResidual
diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90
index 3d524029c..810047403 100644
--- a/src/grid/grid_mech_spectral_polarisation.f90
+++ b/src/grid/grid_mech_spectral_polarisation.f90
@@ -55,7 +55,7 @@ module grid_mechanical_spectral_polarisation
!--------------------------------------------------------------------------------------------------
! PETSc data
DM :: da
- SNES :: snes
+ SNES :: SNES_mechanical
Vec :: solution_vec
!--------------------------------------------------------------------------------------------------
@@ -108,7 +108,8 @@ contains
subroutine grid_mechanical_spectral_polarisation_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
PetscScalar, pointer, dimension(:,:,:,:) :: &
FandF_tau, & ! overall pointer to solution data
F, & ! specific (sub)pointer
@@ -163,10 +164,10 @@ subroutine grid_mechanical_spectral_polarisation_init
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',ierr)
- CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
- CHKERRQ(ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! allocate global fields
@@ -177,33 +178,42 @@ subroutine grid_mechanical_spectral_polarisation_init
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
- call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
- call SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
- localK = 0
- localK(worldrank) = grid3
- call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call SNESCreate(PETSC_COMM_WORLD,SNES_mechanical,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetOptionsPrefix(SNES_mechanical,'mechanical_',err_PETSc)
+ CHKERRQ(err_PETSc)
+ localK = 0_pPetscInt
+ localK(worldrank) = int(grid3,pPetscInt)
+ call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
- grid(1),grid(2),grid(3), & ! global grid
- 1 , 1, worldsize, &
- 18, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
- [grid(1)],[grid(2)],localK, & ! local grid
- da,ierr) ! handle, error
- CHKERRQ(ierr)
- call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
- call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
- call DMsetUp(da,ierr); CHKERRQ(ierr)
- call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 18, i.e. every def grad tensor)
- call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
- CHKERRQ(ierr)
- call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "converged"
- CHKERRQ(ierr)
- call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
+ int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
+ 1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
+ 18_pPetscInt, 0_pPetscInt, & ! #dof (2xtensor), ghost boundary width (domain overlap)
+ [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
+ da,err_PETSc) ! handle, error
+ CHKERRQ(err_PETSc)
+ call DMsetFromOptions(da,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMsetUp(da,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMcreateGlobalVector(da,solution_vec,err_PETSc) ! global solution vector (grid x 18, i.e. every def grad tensor)
+ CHKERRQ(err_PETSc)
+ call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
+ CHKERRQ(err_PETSc)
+ call SNESsetConvergenceTest(SNES_mechanical,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
+ CHKERRQ(err_PETSc)
+ call SNESSetDM(SNES_mechanical,da,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESsetFromOptions(SNES_mechanical,err_PETSc) ! pull it all together with additional CLI arguments
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! init fields
- call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! places pointer on PETSc data
+ call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc) ! places pointer on PETSc data
+ CHKERRQ(err_PETSc)
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
@@ -214,17 +224,17 @@ subroutine grid_mechanical_spectral_polarisation_init
groupHandle = HDF5_openGroup(fileHandle,'solver')
call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
- call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(P_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
- call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aim,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
- call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aim_lastInc,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
- call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(F_aimDot,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
call HDF5_read(F_tau,groupHandle,'F_tau')
@@ -242,24 +252,28 @@ subroutine grid_mechanical_spectral_polarisation_init
call utilities_constitutiveResponse(P,P_av,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal) ! time increment
- call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
+ call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc) ! deassociate pointer
+ CHKERRQ(err_PETSc)
restartRead2: if (interface_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
- call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
- call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(C_volAvgLastInc,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
- MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
- call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
- call MPI_File_close(fileUnit,ierr)
+ MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_STATUS_IGNORE,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_File_close(fileUnit,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
@@ -279,11 +293,11 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
- type(tSolutionState) :: &
+ type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
! PETSc Data
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
SNESConvergedReason :: reason
incInfo = incInfoIn
@@ -297,13 +311,10 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
S_scale = math_invSym3333(C_minMaxAvg)
end if
-!--------------------------------------------------------------------------------------------------
-! solve BVP
- call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
-
-!--------------------------------------------------------------------------------------------------
-! check convergence
- call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
+ call SNESSolve(SNES_mechanical,PETSC_NULL_VEC,solution_vec,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetConvergedReason(SNES_mechanical,reason,err_PETSc)
+ CHKERRQ(err_PETSc)
solution%converged = reason > 0
solution%iterationsNeeded = totalIter
@@ -333,13 +344,14 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
deformation_BC
type(rotation), intent(in) :: &
rotation_BC
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
PetscScalar, pointer, dimension(:,:,:,:) :: FandF_tau, F, F_tau
integer :: i, j, k
real(pReal), dimension(3,3) :: F_lambda33
- call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+ CHKERRQ(err_PETSc)
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
@@ -402,7 +414,8 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
end do; end do; end do
end if
- call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! set module wide available data
@@ -418,12 +431,14 @@ end subroutine grid_mechanical_spectral_polarisation_forward
!--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_polarisation_updateCoords
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau
- call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+ CHKERRQ(err_PETSc)
call utilities_updateCoords(FandF_tau(0:8,:,:,:))
- call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine grid_mechanical_spectral_polarisation_updateCoords
@@ -433,11 +448,12 @@ end subroutine grid_mechanical_spectral_polarisation_updateCoords
!--------------------------------------------------------------------------------------------------
subroutine grid_mechanical_spectral_polarisation_restartWrite
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
integer(HID_T) :: fileHandle, groupHandle
PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
- call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+ call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+ CHKERRQ(err_PETSc)
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
@@ -467,7 +483,8 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
if (num%update_gamma) call utilities_saveReferenceStiffness
- call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
+ call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine grid_mechanical_spectral_polarisation_restartWrite
@@ -475,7 +492,7 @@ end subroutine grid_mechanical_spectral_polarisation_restartWrite
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
-subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
+subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,err_PETSc)
SNES :: snes_local
PetscInt, intent(in) :: PETScIter
@@ -485,7 +502,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
devNull3
SNESConvergedReason :: reason
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
real(pReal) :: &
curlTol, &
divTol, &
@@ -513,6 +530,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
+ err_PETSc = 0
end subroutine converged
@@ -521,42 +539,46 @@ end subroutine converged
!> @brief forms the residual vector
!--------------------------------------------------------------------------------------------------
subroutine formResidual(in, FandF_tau, &
- residuum, dummy,ierr)
+ r, dummy,err_PETSc)
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in !< DMDA info (needs to be named "in" for macros like XRANGE to work)
PetscScalar, dimension(3,3,2,XG_RANGE,YG_RANGE,ZG_RANGE), &
target, intent(in) :: FandF_tau
PetscScalar, dimension(3,3,2,X_RANGE,Y_RANGE,Z_RANGE),&
- target, intent(out) :: residuum !< residuum field
+ target, intent(out) :: r !< residuum field
PetscScalar, pointer, dimension(:,:,:,:,:) :: &
F, &
F_tau, &
- residual_F, &
- residual_F_tau
+ r_F, &
+ r_F_tau
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
- PetscErrorCode :: ierr
- integer :: &
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ integer :: &
i, j, k, e
!---------------------------------------------------------------------------------------------------
- F => FandF_tau(1:3,1:3,1,&
- XG_RANGE,YG_RANGE,ZG_RANGE)
- F_tau => FandF_tau(1:3,1:3,2,&
- XG_RANGE,YG_RANGE,ZG_RANGE)
- residual_F => residuum(1:3,1:3,1,&
- X_RANGE, Y_RANGE, Z_RANGE)
- residual_F_tau => residuum(1:3,1:3,2,&
- X_RANGE, Y_RANGE, Z_RANGE)
+ F => FandF_tau(1:3,1:3,1,&
+ XG_RANGE,YG_RANGE,ZG_RANGE)
+ F_tau => FandF_tau(1:3,1:3,2,&
+ XG_RANGE,YG_RANGE,ZG_RANGE)
+ r_F => r(1:3,1:3,1,&
+ X_RANGE, Y_RANGE, Z_RANGE)
+ r_F_tau => r(1:3,1:3,2,&
+ X_RANGE, Y_RANGE, Z_RANGE)
F_av = sum(sum(sum(F,dim=5),dim=4),dim=3) * wgt
- call MPI_Allreduce(MPI_IN_PLACE,F_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,F_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
- call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
- call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
+ call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetIterationNumber(SNES_mechanical,PETScIter,err_PETSc)
+ CHKERRQ(err_PETSc)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
@@ -590,14 +612,14 @@ subroutine formResidual(in, FandF_tau, &
!--------------------------------------------------------------------------------------------------
! constructing residual
- residual_F_tau = num%beta*F - tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)
+ r_F_tau = num%beta*F - tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
- call utilities_constitutiveResponse(residual_F, & ! "residuum" gets field of first PK stress (to save memory)
+ call utilities_constitutiveResponse(r_F, & ! "residuum" gets field of first PK stress (to save memory)
P_av,C_volAvg,C_minMaxAvg, &
- F - residual_F_tau/num%beta,params%Delta_t,params%rotation_BC)
- call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+ F - r_F_tau/num%beta,params%Delta_t,params%rotation_BC)
+ call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
!--------------------------------------------------------------------------------------------------
! stress BC handling
@@ -607,7 +629,7 @@ subroutine formResidual(in, FandF_tau, &
params%stress_mask)))
! calculate divergence
tensorField_real = 0.0_pReal
- tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F !< stress field in disguise
+ tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = r_F !< stress field in disguise
call utilities_FFTtensorForward
err_div = utilities_divergenceRMS() !< root mean squared error in divergence of stress
@@ -616,11 +638,11 @@ subroutine formResidual(in, FandF_tau, &
e = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
e = e + 1
- residual_F(1:3,1:3,i,j,k) = &
+ r_F(1:3,1:3,i,j,k) = &
math_mul3333xx33(math_invSym3333(homogenization_dPdF(1:3,1:3,1:3,1:3,e) + C_scale), &
- residual_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
+ r_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
- + residual_F_tau(1:3,1:3,i,j,k)
+ + r_F_tau(1:3,1:3,i,j,k)
end do; end do; end do
!--------------------------------------------------------------------------------------------------
diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90
index 67c7ba1c3..f102cf2c1 100644
--- a/src/grid/grid_thermal_spectral.f90
+++ b/src/grid/grid_thermal_spectral.f90
@@ -38,9 +38,8 @@ module grid_thermal_spectral
type(tSolutionParams) :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
- SNES :: thermal_snes
- Vec :: solution_vec
- PetscInt :: xstart, xend, ystart, yend, zstart, zend
+ SNES :: SNES_thermal
+ Vec :: solution_vec
real(pReal), dimension(:,:,:), allocatable :: &
T_current, & !< field of current temperature
T_lastInc, & !< field of previous temperature
@@ -71,7 +70,8 @@ subroutine grid_thermal_spectral_init(T_0)
integer :: i, j, k, ce
DM :: thermal_grid
PetscScalar, dimension(:,:,:), pointer :: T_PETSc
- PetscErrorCode :: ierr
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ PetscErrorCode :: err_PETSc
class(tNode), pointer :: &
num_grid
@@ -94,60 +94,61 @@ subroutine grid_thermal_spectral_init(T_0)
!--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf &
- &-thermal_snes_ksp_ew -thermal_ksp_type fgmres',ierr)
- CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
- CHKERRQ(ierr)
-
-!--------------------------------------------------------------------------------------------------
-! initialize solver specific parts of PETSc
- call SNESCreate(PETSC_COMM_WORLD,thermal_snes,ierr); CHKERRQ(ierr)
- call SNESSetOptionsPrefix(thermal_snes,'thermal_',ierr);CHKERRQ(ierr)
- localK = 0
- localK(worldrank) = grid3
- call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,ierr)
- call DMDACreate3D(PETSC_COMM_WORLD, &
- DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
- DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
- grid(1),grid(2),grid(3), & ! global grid
- 1, 1, worldsize, &
- 1, 0, & ! #dof (T field), ghost boundary width (domain overlap)
- [grid(1)],[grid(2)],localK, & ! local grid
- thermal_grid,ierr) ! handle, error
- CHKERRQ(ierr)
- call SNESSetDM(thermal_snes,thermal_grid,ierr); CHKERRQ(ierr) ! connect snes to da
- call DMsetFromOptions(thermal_grid,ierr); CHKERRQ(ierr)
- call DMsetUp(thermal_grid,ierr); CHKERRQ(ierr)
- call DMCreateGlobalVector(thermal_grid,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 1, i.e. every def grad tensor)
- call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr) ! residual vector of same shape as solution vector
- CHKERRQ(ierr)
- call SNESSetFromOptions(thermal_snes,ierr); CHKERRQ(ierr) ! pull it all together with additional CLI arguments
+ &-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),err_PETSc)
+ CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! init fields
- call DMDAGetCorners(thermal_grid,xstart,ystart,zstart,xend,yend,zend,ierr)
- CHKERRQ(ierr)
- xend = xstart + xend - 1
- yend = ystart + yend - 1
- zend = zstart + zend - 1
- allocate(T_current(grid(1),grid(2),grid3), source=0.0_pReal)
- allocate(T_lastInc(grid(1),grid(2),grid3), source=0.0_pReal)
- allocate(T_stagInc(grid(1),grid(2),grid3), source=0.0_pReal)
+ allocate(T_current(grid(1),grid(2),grid3), source=T_0)
+ allocate(T_lastInc(grid(1),grid(2),grid3), source=T_0)
+ allocate(T_stagInc(grid(1),grid(2),grid3), source=T_0)
ce = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
- T_current(i,j,k) = T_0
- T_lastInc(i,j,k) = T_current(i,j,k)
- T_stagInc(i,j,k) = T_current(i,j,k)
call homogenization_thermal_setField(T_0,0.0_pReal,ce)
end do; end do; end do
- call DMDAVecGetArrayF90(thermal_grid,solution_vec,T_PETSc,ierr); CHKERRQ(ierr)
- T_PETSc(xstart:xend,ystart:yend,zstart:zend) = T_current
- call DMDAVecRestoreArrayF90(thermal_grid,solution_vec,T_PETSc,ierr); CHKERRQ(ierr)
+!--------------------------------------------------------------------------------------------------
+! initialize solver specific parts of PETSc
+ call SNESCreate(PETSC_COMM_WORLD,SNES_thermal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetOptionsPrefix(SNES_thermal,'thermal_',err_PETSc)
+ CHKERRQ(err_PETSc)
+ localK = 0_pPetscInt
+ localK(worldrank) = int(grid3,pPetscInt)
+ call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call DMDACreate3D(PETSC_COMM_WORLD, &
+ DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
+ DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
+ int(grid(1),pPetscInt),int(grid(2),pPetscInt),int(grid(3),pPetscInt), & ! global grid
+ 1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
+ 1_pPetscInt, 0_pPetscInt, & ! #dof (T, scalar), ghost boundary width (domain overlap)
+ [int(grid(1),pPetscInt)],[int(grid(2),pPetscInt)],localK, & ! local grid
+ thermal_grid,err_PETSc) ! handle, error
+ CHKERRQ(err_PETSc)
+ call DMsetFromOptions(thermal_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMsetUp(thermal_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMCreateGlobalVector(thermal_grid,solution_vec,err_PETSc) ! global solution vector (grid x 1, i.e. every def grad tensor)
+ CHKERRQ(err_PETSc)
+ call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
+ CHKERRQ(err_PETSc)
+ call SNESSetDM(SNES_thermal,thermal_grid,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetFromOptions(SNES_thermal,err_PETSc) ! pull it all together with additional CLI arguments
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(thermal_grid,solution_vec,T_PETSc,err_PETSc)
+ CHKERRQ(err_PETSc)
+ T_PETSc = T_current
+ call DMDAVecRestoreArrayF90(thermal_grid,solution_vec,T_PETSc,err_PETSc)
+ CHKERRQ(err_PETSc)
- call updateReference
+ call updateReference()
end subroutine grid_thermal_spectral_init
@@ -164,7 +165,8 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
PetscInt :: devNull
PetscReal :: T_min, T_max, stagNorm
- PetscErrorCode :: ierr
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ PetscErrorCode :: err_PETSc
SNESConvergedReason :: reason
solution%converged =.false.
@@ -173,8 +175,10 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
! set module wide availabe data
params%Delta_t = Delta_t
- call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
- call SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr)
+ call SNESSolve(SNES_thermal,PETSC_NULL_VEC,solution_vec,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESGetConvergedReason(SNES_thermal,reason,err_PETSc)
+ CHKERRQ(err_PETSc)
if (reason < 1) then
solution%converged = .false.
@@ -184,9 +188,11 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
solution%iterationsNeeded = totalIter
end if
stagNorm = maxval(abs(T_current - T_stagInc))
- call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
solution%stagConverged = stagNorm < max(num%eps_thermal_atol, num%eps_thermal_rtol*maxval(T_current))
- call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
T_stagInc = T_current
!--------------------------------------------------------------------------------------------------
@@ -197,8 +203,10 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
call homogenization_thermal_setField(T_current(i,j,k),(T_current(i,j,k)-T_lastInc(i,j,k))/params%Delta_t,ce)
end do; end do; end do
- call VecMin(solution_vec,devNull,T_min,ierr); CHKERRQ(ierr)
- call VecMax(solution_vec,devNull,T_max,ierr); CHKERRQ(ierr)
+ call VecMin(solution_vec,devNull,T_min,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecMax(solution_vec,devNull,T_max,err_PETSc)
+ CHKERRQ(err_PETSc)
if (solution%converged) &
print'(/,1x,a)', '... thermal conduction converged ..................................'
print'(/,1x,a,f8.4,2x,f8.4,2x,f8.4)', 'Minimum|Maximum|Delta Temperature / K = ', T_min, T_max, stagNorm
@@ -216,8 +224,8 @@ subroutine grid_thermal_spectral_forward(cutBack)
logical, intent(in) :: cutBack
integer :: i, j, k, ce
DM :: dm_local
- PetscScalar, dimension(:,:,:), pointer :: x_scal
- PetscErrorCode :: ierr
+ PetscScalar, dimension(:,:,:), pointer :: T_PETSc
+ PetscErrorCode :: err_PETSc
if (cutBack) then
T_current = T_lastInc
@@ -225,10 +233,13 @@ subroutine grid_thermal_spectral_forward(cutBack)
!--------------------------------------------------------------------------------------------------
! reverting thermal field state
- call SNESGetDM(thermal_snes,dm_local,ierr); CHKERRQ(ierr)
- call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr) !< get the data out of PETSc to work with
- x_scal(xstart:xend,ystart:yend,zstart:zend) = T_current
- call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)
+ call SNESGetDM(SNES_thermal,dm_local,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMDAVecGetArrayF90(dm_local,solution_vec,T_PETSc,err_PETSc) !< get the data out of PETSc to work with
+ CHKERRQ(err_PETSc)
+ T_PETSc = T_current
+ call DMDAVecRestoreArrayF90(dm_local,solution_vec,T_PETSc,err_PETSc)
+ CHKERRQ(err_PETSc)
ce = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
@@ -245,7 +256,7 @@ end subroutine grid_thermal_spectral_forward
!--------------------------------------------------------------------------------------------------
!> @brief forms the spectral thermal residual vector
!--------------------------------------------------------------------------------------------------
-subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
+subroutine formResidual(in,x_scal,r,dummy,err_PETSc)
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
in
@@ -254,9 +265,9 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
x_scal
PetscScalar, dimension( &
X_RANGE,Y_RANGE,Z_RANGE), intent(out) :: &
- f_scal
+ r
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
integer :: i, j, k, ce
T_current = x_scal
@@ -291,7 +302,8 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
!--------------------------------------------------------------------------------------------------
! constructing residual
- f_scal = T_current - scalarField_real(1:grid(1),1:grid(2),1:grid3)
+ r = T_current - scalarField_real(1:grid(1),1:grid(2),1:grid3)
+ err_PETSc = 0
end subroutine formResidual
@@ -301,7 +313,8 @@ end subroutine formResidual
!--------------------------------------------------------------------------------------------------
subroutine updateReference()
- integer :: ce,ierr
+ integer :: ce
+ integer(MPI_INTEGER_KIND) :: err_MPI
K_ref = 0.0_pReal
@@ -312,9 +325,11 @@ subroutine updateReference()
end do
K_ref = K_ref*wgt
- call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,K_ref,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
mu_ref = mu_ref*wgt
- call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,mu_ref,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end subroutine updateReference
diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90
index f40025039..ee5fd4c82 100644
--- a/src/grid/spectral_utilities.f90
+++ b/src/grid/spectral_utilities.f90
@@ -144,7 +144,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine spectral_utilities_init
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
integer :: i, j, k, &
FFTW_planner_flag
integer, dimension(3) :: k_s
@@ -156,7 +156,7 @@ subroutine spectral_utilities_init
integer(C_INTPTR_T) :: alloc_local, local_K, local_K_offset
integer(C_INTPTR_T), parameter :: &
scalarSize = 1_C_INTPTR_T, &
- vecSize = 3_C_INTPTR_T, &
+ vectorSize = 3_C_INTPTR_T, &
tensorSize = 9_C_INTPTR_T
character(len=*), parameter :: &
PETSCDEBUG = ' -snes_view -snes_monitor '
@@ -193,13 +193,13 @@ subroutine spectral_utilities_init
'add more using the "PETSc_options" keyword in numerics.yaml'
flush(IO_STDOUT)
- call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
- CHKERRQ(ierr)
- if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
- CHKERRQ(ierr)
+ call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
+ CHKERRQ(err_PETSc)
+ if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),err_PETSc)
+ CHKERRQ(err_PETSc)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
- num_grid%get_asString('PETSc_options',defaultVal=''),ierr)
- CHKERRQ(ierr)
+ num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc)
+ CHKERRQ(err_PETSc)
grid1Red = grid(1)/2 + 1
wgt = 1.0/real(product(grid),pReal)
@@ -274,7 +274,7 @@ subroutine spectral_utilities_init
call c_f_pointer(tensorField, tensorField_fourier, [3_C_INTPTR_T,3_C_INTPTR_T, &
gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T , gridFFTW(2),local_K]) ! place a pointer for a fourier tensor representation
- vectorField = fftw_alloc_complex(vecSize*alloc_local)
+ vectorField = fftw_alloc_complex(vectorSize*alloc_local)
call c_f_pointer(vectorField, vectorField_real, [3_C_INTPTR_T,&
2_C_INTPTR_T*(gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T),gridFFTW(2),local_K]) ! place a pointer for a real vector representation
call c_f_pointer(vectorField, vectorField_fourier,[3_C_INTPTR_T,&
@@ -288,42 +288,42 @@ subroutine spectral_utilities_init
!--------------------------------------------------------------------------------------------------
! tensor MPI fftw plans
- planTensorForth = fftw_mpi_plan_many_dft_r2c(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
- tensorSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
- tensorField_real, tensorField_fourier, & ! input data, output data
- PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
- if (.not. C_ASSOCIATED(planTensorForth)) error stop 'FFTW error'
- planTensorBack = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
- tensorSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
- tensorField_fourier,tensorField_real, & ! input data, output data
- PETSC_COMM_WORLD, FFTW_planner_flag) ! all processors, planer precision
- if (.not. C_ASSOCIATED(planTensorBack)) error stop 'FFTW error'
+ planTensorForth = fftw_mpi_plan_many_dft_r2c(3,gridFFTW(3:1:-1),tensorSize, &
+ FFTW_MPI_DEFAULT_BLOCK,FFTW_MPI_DEFAULT_BLOCK, &
+ tensorField_real,tensorField_fourier, &
+ PETSC_COMM_WORLD,FFTW_planner_flag)
+ if (.not. c_associated(planTensorForth)) error stop 'FFTW error'
+ planTensorBack = fftw_mpi_plan_many_dft_c2r(3,gridFFTW(3:1:-1),tensorSize, &
+ FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &
+ tensorField_fourier,tensorField_real, &
+ PETSC_COMM_WORLD, FFTW_planner_flag)
+ if (.not. c_associated(planTensorBack)) error stop 'FFTW error'
!--------------------------------------------------------------------------------------------------
! vector MPI fftw plans
- planVectorForth = fftw_mpi_plan_many_dft_r2c(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
- vecSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK,&! no. of transforms, default iblock and oblock
- vectorField_real, vectorField_fourier, & ! input data, output data
- PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
- if (.not. C_ASSOCIATED(planVectorForth)) error stop 'FFTW error'
- planVectorBack = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
- vecSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, & ! no. of transforms, default iblock and oblock
- vectorField_fourier,vectorField_real, & ! input data, output data
- PETSC_COMM_WORLD, FFTW_planner_flag) ! all processors, planer precision
- if (.not. C_ASSOCIATED(planVectorBack)) error stop 'FFTW error'
+ planVectorForth = fftw_mpi_plan_many_dft_r2c(3,gridFFTW(3:1:-1),vectorSize, &
+ FFTW_MPI_DEFAULT_BLOCK,FFTW_MPI_DEFAULT_BLOCK, &
+ vectorField_real,vectorField_fourier, &
+ PETSC_COMM_WORLD,FFTW_planner_flag)
+ if (.not. c_associated(planVectorForth)) error stop 'FFTW error'
+ planVectorBack = fftw_mpi_plan_many_dft_c2r(3,gridFFTW(3:1:-1),vectorSize, &
+ FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &
+ vectorField_fourier,vectorField_real, &
+ PETSC_COMM_WORLD, FFTW_planner_flag)
+ if (.not. c_associated(planVectorBack)) error stop 'FFTW error'
!--------------------------------------------------------------------------------------------------
! scalar MPI fftw plans
- planScalarForth = fftw_mpi_plan_many_dft_r2c(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
- scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
- scalarField_real, scalarField_fourier, & ! input data, output data
- PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
- if (.not. C_ASSOCIATED(planScalarForth)) error stop 'FFTW error'
- planScalarBack = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order, no. of transforms
- scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
- scalarField_fourier,scalarField_real, & ! input data, output data
- PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
- if (.not. C_ASSOCIATED(planScalarBack)) error stop 'FFTW error'
+ planScalarForth = fftw_mpi_plan_many_dft_r2c(3,gridFFTW(3:1:-1),scalarSize, &
+ FFTW_MPI_DEFAULT_BLOCK,FFTW_MPI_DEFAULT_BLOCK, &
+ scalarField_real,scalarField_fourier, &
+ PETSC_COMM_WORLD,FFTW_planner_flag)
+ if (.not. c_associated(planScalarForth)) error stop 'FFTW error'
+ planScalarBack = fftw_mpi_plan_many_dft_c2r(3,gridFFTW(3:1:-1),scalarSize, &
+ FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &
+ scalarField_fourier,scalarField_real, &
+ PETSC_COMM_WORLD, FFTW_planner_flag)
+ if (.not. c_associated(planScalarBack)) error stop 'FFTW error'
!--------------------------------------------------------------------------------------------------
! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
@@ -559,8 +559,9 @@ end subroutine utilities_fourierGreenConvolution
!--------------------------------------------------------------------------------------------------
real(pReal) function utilities_divergenceRMS()
- integer :: i, j, k, ierr
- complex(pReal), dimension(3) :: rescaledGeom
+ integer :: i, j, k
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ complex(pReal), dimension(3) :: rescaledGeom
print'(/,1x,a)', '... calculating divergence ................................................'
flush(IO_STDOUT)
@@ -589,8 +590,8 @@ real(pReal) function utilities_divergenceRMS()
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2)
enddo; enddo
if (grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
- call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
end function utilities_divergenceRMS
@@ -601,7 +602,8 @@ end function utilities_divergenceRMS
!--------------------------------------------------------------------------------------------------
real(pReal) function utilities_curlRMS()
- integer :: i, j, k, l, ierr
+ integer :: i, j, k, l
+ integer(MPI_INTEGER_KIND) :: err_MPI
complex(pReal), dimension(3,3) :: curl_fourier
complex(pReal), dimension(3) :: rescaledGeom
@@ -649,8 +651,8 @@ real(pReal) function utilities_curlRMS()
+ sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (Nyquist) does not have a conjugate complex counterpart (if grid(1) /= 1)
enddo; enddo
- call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
if (grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
@@ -799,8 +801,8 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
type(rotation), intent(in), optional :: rotation_BC !< rotation of load frame
- integer :: &
- i,ierr
+ integer :: i
+ integer(MPI_INTEGER_KIND) :: err_MPI
real(pReal), dimension(3,3,3,3) :: dPdF_max, dPdF_min
real(pReal) :: dPdF_norm_max, dPdF_norm_min
real(pReal), dimension(2) :: valueAndRank !< pair of min/max norm of dPdF to synchronize min/max of dPdF
@@ -818,7 +820,8 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
P = reshape(homogenization_P, [3,3,grid(1),grid(2),grid3])
P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt
- call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,P_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (debugRotation) print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress (lab) / MPa =', transpose(P_av)*1.e-6_pReal
if (present(rotation_BC)) P_av = rotation_BC%rotate(P_av)
@@ -842,22 +845,22 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
enddo
valueAndRank = [dPdF_norm_max,real(worldrank,pReal)]
- call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, MPI_COMM_WORLD, ierr)
- if (ierr /= 0) error stop 'MPI error'
- call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),MPI_COMM_WORLD, ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1_MPI_INTEGER_KIND,MPI_2DOUBLE_PRECISION,MPI_MAXLOC,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_Bcast(dPdF_max,81_MPI_INTEGER_KIND,MPI_DOUBLE,int(valueAndRank(2),MPI_INTEGER_KIND),MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
valueAndRank = [dPdF_norm_min,real(worldrank,pReal)]
- call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, MPI_COMM_WORLD, ierr)
- if (ierr /= 0) error stop 'MPI error'
- call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),MPI_COMM_WORLD, ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1_MPI_INTEGER_KIND,MPI_2DOUBLE_PRECISION,MPI_MINLOC,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_Bcast(dPdF_min,81_MPI_INTEGER_KIND,MPI_DOUBLE,int(valueAndRank(2),MPI_INTEGER_KIND),MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min)
C_volAvg = sum(homogenization_dPdF,dim=5)
- call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
- if (ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
C_volAvg = C_volAvg * wgt
@@ -906,12 +909,13 @@ function utilities_forwardField(Delta_t,field_lastInc,rate,aim)
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: &
utilities_forwardField
real(pReal), dimension(3,3) :: fieldDiff !< - aim
- PetscErrorCode :: ierr
+ integer(MPI_INTEGER_KIND) :: err_MPI
utilities_forwardField = field_lastInc + rate*Delta_t
if (present(aim)) then !< correct to match average
fieldDiff = sum(sum(sum(utilities_forwardField,dim=5),dim=4),dim=3)*wgt
- call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
fieldDiff = fieldDiff - aim
utilities_forwardField = utilities_forwardField - &
spread(spread(spread(fieldDiff,3,grid(1)),4,grid(2)),5,grid3)
@@ -981,9 +985,10 @@ subroutine utilities_updateCoords(F)
real(pReal), dimension(3, grid(1)+1,grid(2)+1,grid3+1) :: nodeCoords
integer :: &
i,j,k,n, &
- rank_t, rank_b, &
- c, &
- ierr
+ c
+ integer(MPI_INTEGER_KIND) :: &
+ rank_t, rank_b
+ integer(MPI_INTEGER_KIND) :: err_MPI
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
type(MPI_Request), dimension(4) :: request
type(MPI_Status), dimension(4) :: status
@@ -1025,30 +1030,30 @@ subroutine utilities_updateCoords(F)
!--------------------------------------------------------------------------------------------------
! average F
if (grid3Offset == 0) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
- call MPI_Bcast(Favg,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Bcast(Favg,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
!--------------------------------------------------------------------------------------------------
! pad cell center fluctuations along z-direction (needed when running MPI simulation)
IPfluct_padded(1:3,1:grid(1),1:grid(2),2:grid3+1) = vectorField_real(1:3,1:grid(1),1:grid(2),1:grid3)
c = product(shape(IPfluct_padded(:,:,:,1))) !< amount of data to transfer
- rank_t = modulo(worldrank+1,worldsize)
- rank_b = modulo(worldrank-1,worldsize)
+ rank_t = modulo(worldrank+1_MPI_INTEGER_KIND,worldsize)
+ rank_b = modulo(worldrank-1_MPI_INTEGER_KIND,worldsize)
! send bottom layer to process below
- call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0,MPI_COMM_WORLD,request(1),ierr)
- if (ierr /=0) error stop 'MPI error'
- call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,MPI_COMM_WORLD,request(2),ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(2),err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
! send top layer to process above
- call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,1,MPI_COMM_WORLD,request(3),ierr)
- if (ierr /=0) error stop 'MPI error'
- call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1,MPI_COMM_WORLD,request(4),ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(3),err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(4),err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
- call MPI_Waitall(4,request,status,ierr)
- if (ierr /=0) error stop 'MPI error'
+ call MPI_Waitall(4,request,status,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
! ToDo
#else
diff --git a/src/lattice.f90 b/src/lattice.f90
index 3089aa30b..e18c71edf 100644
--- a/src/lattice.f90
+++ b/src/lattice.f90
@@ -587,8 +587,8 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
!--------------------------------------------------------------------------------------------------
!> @brief Non-schmid projections for bcc with up to 6 coefficients
-! Koester et al. 2012, Acta Materialia 60 (2012) 3894–3901, eq. (17)
-! Gröger et al. 2008, Acta Materialia 56 (2008) 5412–5425, table 1
+! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17)
+! https://doi.org/10.1016/j.actamat.2008.07.037, table 1
!--------------------------------------------------------------------------------------------------
function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSchmidMatrix)
@@ -602,6 +602,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
type(rotation) :: R
integer :: i
+
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,'cI',0.0_pReal)
@@ -634,7 +635,9 @@ end function lattice_nonSchmidMatrix
!--------------------------------------------------------------------------------------------------
!> @brief Slip-slip interaction matrix
-!> details only active slip systems are considered
+!> @details only active slip systems are considered
+!> @details https://doi.org/10.1016/j.actamat.2016.12.040 (fcc: Tab S4-1, bcc: Tab S5-1)
+!> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hex: Tab 3b)
!--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
@@ -646,6 +649,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
integer, dimension(:), allocatable :: NslipMax
integer, dimension(:,:), allocatable :: interactionTypes
+
integer, dimension(FCC_NSLIP,FCC_NSLIP), parameter :: &
FCC_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest)
@@ -750,41 +754,113 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: &
HEX_INTERACTIONSLIPSLIP = reshape( [&
! basal prism 1. pyr 1. pyr 2. pyr
- 1, 2, 2, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13,13,13,13,13,13,13, 21,21,21,21,21,21, & ! -----> acting (forest)
- 2, 1, 2, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13,13,13,13,13,13,13, 21,21,21,21,21,21, & ! | basal
- 2, 2, 1, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13,13,13,13,13,13,13, 21,21,21,21,21,21, & ! |
+ 1, 2, 2, 3, 4, 4, 9,10, 9, 9,10, 9, 20,21,22,22,21,20,20,21,22,22,21,20, 47,47,48,47,47,48, & ! -----> acting (forest)
+ 2, 1, 2, 4, 3, 4, 10, 9, 9,10, 9, 9, 22,22,21,20,20,21,22,22,21,20,20,21, 47,48,47,47,48,47, & ! | basal
+ 2, 2, 1, 4, 4, 3, 9, 9,10, 9, 9,10, 21,20,20,21,22,22,21,20,20,21,22,22, 48,47,47,48,47,47, & ! |
! v
- 6, 6, 6, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14,14,14,14,14,14,14, 22,22,22,22,22,22, & ! reacting (primary)
- 6, 6, 6, 5, 4, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14,14,14,14,14,14,14, 22,22,22,22,22,22, & ! prism
- 6, 6, 6, 5, 5, 4, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14,14,14,14,14,14,14, 22,22,22,22,22,22, &
+ 7, 8, 8, 5, 6, 6, 11,12,11,11,12,11, 23,24,25,25,24,23,23,24,25,25,24,23, 49,49,50,49,49,50, & ! reacting (primary)
+ 8, 7, 8, 6, 5, 6, 12,11,11,12,11,11, 25,25,24,23,23,24,25,25,24,23,23,24, 49,50,49,49,50,49, & ! prism
+ 8, 8, 7, 6, 6, 5, 11,11,12,11,11,12, 24,23,23,24,25,25,24,23,23,24,25,25, 50,49,49,50,49,49, &
- 12,12,12, 11,11,11, 9,10,10,10,10,10, 15,15,15,15,15,15,15,15,15,15,15,15, 23,23,23,23,23,23, &
- 12,12,12, 11,11,11, 10, 9,10,10,10,10, 15,15,15,15,15,15,15,15,15,15,15,15, 23,23,23,23,23,23, &
- 12,12,12, 11,11,11, 10,10, 9,10,10,10, 15,15,15,15,15,15,15,15,15,15,15,15, 23,23,23,23,23,23, &
- 12,12,12, 11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15,15,15,15,15,15,15, 23,23,23,23,23,23, & ! 1. pyr
- 12,12,12, 11,11,11, 10,10,10,10, 9,10, 15,15,15,15,15,15,15,15,15,15,15,15, 23,23,23,23,23,23, &
- 12,12,12, 11,11,11, 10,10,10,10,10, 9, 15,15,15,15,15,15,15,15,15,15,15,15, 23,23,23,23,23,23, &
+ 18,19,18, 16,17,16, 13,14,14,15,14,14, 26,26,27,28,28,27,29,29,27,28,28,27, 51,52,51,51,52,51, &
+ 19,18,18, 17,16,16, 14,13,14,14,15,14, 28,27,26,26,27,28,28,27,29,29,27,28, 51,51,52,51,51,52, &
+ 18,18,19, 16,16,17, 14,14,13,14,14,15, 27,28,28,27,26,26,27,28,28,27,29,29, 52,51,51,52,51,51, &
+ 18,19,18, 16,17,16, 15,14,14,13,14,14, 29,29,27,28,28,27,26,26,27,28,28,27, 51,52,51,51,52,51, & ! 1. pyr
+ 19,18,18, 17,16,16, 14,15,14,14,13,14, 28,27,29,29,27,28,28,27,26,26,27,28, 51,51,52,51,51,52, &
+ 18,18,19, 16,16,17, 14,14,15,14,14,13, 27,28,28,27,29,29,27,28,28,27,26,26, 52,51,51,52,51,51, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 16,17,17,17,17,17,17,17,17,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,16,17,17,17,17,17,17,17,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,16,17,17,17,17,17,17,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17,17,17,17,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,16,17,17,17,17,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16,17,17,17,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,17,16,17,17,17,17,17, 24,24,24,24,24,24, & ! 1. pyr
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,17,17,16,17,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,17,17,17,16,17,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,17,17,17,17,16,17,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,17,17,17,17,17,16,17, 24,24,24,24,24,24, &
- 20,20,20, 19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,17,17,17,17,17,17,16, 24,24,24,24,24,24, &
+ 44,45,46, 41,42,43, 37,38,39,40,38,39, 30,31,32,32,32,33,34,35,32,32,32,36, 53,54,55,53,54,56, &
+ 46,45,44, 43,42,41, 37,39,38,40,39,38, 31,30,36,32,32,32,35,34,33,32,32,32, 56,54,53,55,54,53, &
+ 45,46,44, 42,43,41, 39,37,38,39,40,38, 32,36,30,31,32,32,32,33,34,35,32,32, 56,53,54,55,53,54, &
+ 45,44,46, 42,41,43, 38,37,39,38,40,39, 32,32,31,30,36,32,32,32,35,34,33,32, 53,56,54,53,55,54, &
+ 46,44,45, 43,41,42, 38,39,37,38,39,40, 32,32,32,36,30,31,32,32,32,33,34,35, 54,56,53,54,55,53, &
+ 44,46,45, 41,43,42, 39,38,37,39,38,40, 33,32,32,32,31,30,36,32,32,32,35,34, 54,53,56,54,53,55, &
+ 44,45,46, 41,42,43, 40,38,39,37,38,39, 34,35,32,32,32,36,30,31,32,32,32,33, 53,54,56,53,54,55, & ! 1. pyr
+ 46,45,44, 43,42,41, 40,39,38,37,39,38, 35,34,33,32,32,32,31,30,36,32,32,32, 55,54,53,56,54,53, &
+ 45,46,44, 42,43,41, 39,40,38,39,37,38, 32,33,34,35,32,32,32,36,30,31,32,32, 55,53,54,56,53,54, &
+ 45,44,46, 42,41,43, 38,40,39,38,37,39, 32,32,35,34,33,32,32,32,31,30,36,32, 53,55,54,53,56,54, &
+ 46,44,45, 43,41,42, 38,39,40,38,39,37, 32,32,32,33,34,35,32,32,32,36,30,31, 54,55,53,54,56,53, &
+ 44,46,45, 41,43,42, 39,38,40,39,38,37, 36,32,32,32,35,34,33,32,32,32,31,30, 54,53,55,54,53,56, &
- 30,30,30, 29,29,29, 28,28,28,28,28,28, 27,27,27,27,27,27,27,27,27,27,27,27, 25,26,26,26,26,26, &
- 30,30,30, 29,29,29, 28,28,28,28,28,28, 27,27,27,27,27,27,27,27,27,27,27,27, 26,25,26,26,26,26, &
- 30,30,30, 29,29,29, 28,28,28,28,28,28, 27,27,27,27,27,27,27,27,27,27,27,27, 26,26,25,26,26,26, &
- 30,30,30, 29,29,29, 28,28,28,28,28,28, 27,27,27,27,27,27,27,27,27,27,27,27, 26,26,26,25,26,26, & ! 2. pyr
- 30,30,30, 29,29,29, 28,28,28,28,28,28, 27,27,27,27,27,27,27,27,27,27,27,27, 26,26,26,26,25,26, &
- 30,30,30, 29,29,29, 28,28,28,28,28,28, 27,27,27,27,27,27,27,27,27,27,27,27, 26,26,26,26,26,25 &
+ 68,68,69, 66,66,67, 64,64,65,64,65,65, 60,61,61,60,62,62,60,63,63,60,62,62, 57,58,58,59,58,58, &
+ 68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,61,61,60,62,62,60,63,63,60, 58,57,58,58,59,58, &
+ 69,68,68, 67,66,66, 64,65,64,64,65,64, 63,60,62,62,60,61,61,60,62,62,60,63, 58,58,57,58,58,59, &
+ 68,68,69, 66,66,67, 64,64,65,64,64,65, 60,63,63,60,62,62,60,61,61,60,62,62, 59,58,58,57,58,58, & ! 2. pyr
+ 68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,63,63,60,62,62,60,61,61,60, 58,59,58,58,57,58, &
+ 69,68,68, 67,66,66, 64,65,64,64,65,64, 61,60,62,62,60,63,63,60,62,62,60,61, 58,58,59,58,58,57 &
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hex (onion peel naming scheme)
+ !< 10.1016/j.ijplas.2014.06.010 table 3
+ !< 10.1080/14786435.2012.699689 table 2 and 3
+ !< index & label & description
+ !< 1 & S1 & basal self-interaction
+ !< 2 & 1 & basal/basal coplanar
+ !< 3 & 3 & basal/prismatic collinear
+ !< 4 & 4 & basal/prismatic non-collinear
+ !< 5 & S2 & prismatic self-interaction
+ !< 6 & 2 & prismatic/prismatic
+ !< 7 & 5 & prismatic/basal collinear
+ !< 8 & 6 & prismatic/basal non-collinear
+ !< 9 & - & basal/pyramidal non-collinear
+ !< 10 & - & basal/pyramidal collinear
+ !< 11 & - & prismatic/pyramidal non-collinear
+ !< 12 & - & prismatic/pyramidal collinear
+ !< 13 & - & pyramidal self-interaction
+ !< 14 & - & pyramidal non-collinear
+ !< 15 & - & pyramidal collinear
+ !< 16 & - & pyramidal /prismatic non-collinear
+ !< 17 & - & pyramidal /prismatic collinear
+ !< 18 & - & pyramidal /basal non-collinear
+ !< 19 & - & pyramidal /basal collinear
+ !< 20 & - & basal/1. order pyramidal semi-collinear
+ !< 21 & - & basal/1. order pyramidal
+ !< 22 & - & basal/1. order pyramidal
+ !< 23 & - & prismatic/1. order pyramidal semi-collinear
+ !< 24 & - & prismatic/1. order pyramidal
+ !< 25 & - & prismatic/1. order pyramidal semi-coplanar?
+ !< 26 & - & pyramidal /1. order pyramidal coplanar
+ !< 27 & - & pyramidal /1. order pyramidal
+ !< 28 & - & pyramidal /1. order pyramidal semi-collinear
+ !< 29 & - & pyramidal /1. order pyramidal semi-coplanar
+ !< 30 & - & 1. order pyramidal self-interaction
+ !< 31 & - & 1. order pyramidal coplanar
+ !< 32 & - & 1. order pyramidal
+ !< 33 & - & 1. order pyramidal
+ !< 34 & - & 1. order pyramidal semi-coplanar
+ !< 35 & - & 1. order pyramidal semi-coplanar
+ !< 36 & - & 1. order pyramidal collinear
+ !< 37 & - & 1. order pyramidal /pyramidal coplanar
+ !< 38 & - & 1. order pyramidal /pyramidal semi-collinear
+ !< 39 & - & 1. order pyramidal /pyramidal
+ !< 40 & - & 1. order pyramidal /pyramidal semi-coplanar
+ !< 41 & - & 1. order pyramidal /prismatic semi-collinear
+ !< 42 & - & 1. order pyramidal /prismatic semi-coplanar
+ !< 43 & - & 1. order pyramidal /prismatic
+ !< 44 & - & 1. order pyramidal /basal semi-collinear
+ !< 45 & - & 1. order pyramidal /basal
+ !< 46 & - & 1. order pyramidal /basal
+ !< 47 & 8 & basal/2. order pyramidal non-collinear
+ !< 48 & 7 & basal/2. order pyramidal semi-collinear
+ !< 49 & 10 & prismatic/2. order pyramidal
+ !< 50 & 9 & prismatic/2. order pyramidal semi-collinear
+ !< 51 & - & pyramidal /2. order pyramidal
+ !< 52 & - & pyramidal /2. order pyramidal semi collinear
+ !< 53 & - & 1. order pyramidal /2. order pyramidal
+ !< 54 & - & 1. order pyramidal /2. order pyramidal
+ !< 55 & - & 1. order pyramidal /2. order pyramidal
+ !< 56 & - & 1. order pyramidal /2. order pyramidal collinear
+ !< 57 & S3 & 2. order pyramidal self-interaction
+ !< 58 & 16 & 2. order pyramidal non-collinear
+ !< 59 & 15 & 2. order pyramidal semi-collinear
+ !< 60 & - & 2. order pyramidal /1. order pyramidal
+ !< 61 & - & 2. order pyramidal /1. order pyramidal collinear
+ !< 62 & - & 2. order pyramidal /1. order pyramidal
+ !< 63 & - & 2. order pyramidal /1. order pyramidal
+ !< 64 & - & 2. order pyramidal /pyramidal non-collinear
+ !< 65 & - & 2. order pyramidal /pyramidal semi-collinear
+ !< 66 & 14 & 2. order pyramidal /prismatic non-collinear
+ !< 67 & 13 & 2. order pyramidal /prismatic semi-collinear
+ !< 68 & 12 & 2. order pyramidal /basal non-collinear
+ !< 69 & 11 & 2. order pyramidal /basal semi-collinear
integer, dimension(BCT_NSLIP,BCT_NSLIP), parameter :: &
BCT_INTERACTIONSLIPSLIP = reshape( [&
diff --git a/src/material.f90 b/src/material.f90
index 52940ee4a..31eeef5e1 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -66,7 +66,7 @@ subroutine material_init(restart)
print'(/,1x,a)', '<<<+- material init -+>>>'; flush(IO_STDOUT)
- call parse
+ call parse()
print'(/,1x,a)', 'parsed material.yaml'
@@ -108,8 +108,14 @@ subroutine parse()
homogenizations => config_material%get('homogenization')
call sanityCheck(materials, homogenizations)
+
+#if defined (__GFORTRAN__)
material_name_phase = getKeys(phases)
material_name_homogenization = getKeys(homogenizations)
+#else
+ material_name_phase = phases%Keys()
+ material_name_homogenization = homogenizations%Keys()
+#endif
allocate(homogenization_Nconstituents(homogenizations%length))
do h=1, homogenizations%length
@@ -203,9 +209,9 @@ subroutine sanityCheck(materials,homogenizations)
end subroutine sanityCheck
-
+#if defined (__GFORTRAN__)
!--------------------------------------------------------------------------------------------------
-!> @brief Get all keys from a dictionary
+!> @brief %keys() is broken on gfortran
!--------------------------------------------------------------------------------------------------
function getKeys(dict)
@@ -228,5 +234,6 @@ function getKeys(dict)
end do
end function getKeys
+#endif
end module material
diff --git a/src/math.f90 b/src/math.f90
index 3ea4d6a08..db0666ab0 100644
--- a/src/math.f90
+++ b/src/math.f90
@@ -84,38 +84,34 @@ contains
subroutine math_init
real(pReal), dimension(4) :: randTest
- integer :: &
- randSize, &
- randomSeed !< fixed seeding for pseudo-random number generator, Default 0: use random seed
- integer, dimension(:), allocatable :: randInit
+ integer :: randSize
+ integer, dimension(:), allocatable :: seed
class(tNode), pointer :: &
num_generic
+
print'(/,1x,a)', '<<<+- math init -+>>>'; flush(IO_STDOUT)
num_generic => config_numerics%get('generic',defaultVal=emptyDict)
- randomSeed = num_generic%get_asInt('random_seed', defaultVal = 0)
call random_seed(size=randSize)
- allocate(randInit(randSize))
- if (randomSeed > 0) then
- randInit = randomSeed
+ allocate(seed(randSize))
+
+ if (num_generic%contains('random_seed')) then
+ seed = num_generic%get_as1dInt('random_seed',requiredSize=randSize)
else
call random_seed()
- call random_seed(get = randInit)
- randInit(2:randSize) = randInit(1)
- endif
+ call random_seed(get = seed)
+ end if
- call random_seed(put = randInit)
+ call random_seed(put = seed)
call random_number(randTest)
- print'(/,a,i2)', ' size of random seed: ', randSize
- print'( a,i0)', ' value of random seed: ', randInit(1)
- print'( a,4(/,26x,f17.14),/)', ' start of random sequence: ', randTest
+ print'(/,a,i2)', ' size of random seed: ', randSize
+ print*, 'value of random seed: ', seed
+ print'( a,4(/,26x,f17.14))', ' start of random sequence: ', randTest
- call random_seed(put = randInit)
-
- call selfTest
+ call selfTest()
end subroutine math_init
diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90
index 14872bf15..aa156ec2d 100644
--- a/src/mesh/DAMASK_mesh.f90
+++ b/src/mesh/DAMASK_mesh.f90
@@ -78,7 +78,7 @@ program DAMASK_mesh
type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases
type(tSolutionState), allocatable, dimension(:) :: solres
PetscInt :: faceSet, currentFaceSet, dimPlex
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
integer(kind(COMPONENT_UNDEFINED_ID)) :: ID
external :: &
quit
@@ -98,8 +98,8 @@ program DAMASK_mesh
if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
! reading basic information from load case file and allocate data structure containing load cases
- call DMGetDimension(geomMesh,dimPlex,ierr) !< dimension of mesh (2D or 3D)
- CHKERRA(ierr)
+ call DMGetDimension(geomMesh,dimPlex,err_PETSc) !< dimension of mesh (2D or 3D)
+ CHKERRA(err_PETSc)
allocate(solres(1))
!--------------------------------------------------------------------------------------------------
diff --git a/src/mesh/FEM_utilities.f90 b/src/mesh/FEM_utilities.f90
index df16fa8e2..703c6c818 100644
--- a/src/mesh/FEM_utilities.f90
+++ b/src/mesh/FEM_utilities.f90
@@ -50,7 +50,7 @@ module FEM_utilities
type, public :: tSolutionState !< return type of solution from FEM solver variants
logical :: converged = .true.
logical :: stagConverged = .true.
- integer :: iterationsNeeded = 0
+ PetscInt :: iterationsNeeded = 0_pPETSCINT
end type tSolutionState
type, public :: tComponentBC
@@ -92,7 +92,7 @@ subroutine FEM_utilities_init
p_i !< integration order (quadrature rule)
character(len=*), parameter :: &
PETSCDEBUG = ' -snes_view -snes_monitor '
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
logical :: debugPETSc !< use some in debug defined options for more verbose PETSc solution
@@ -103,9 +103,9 @@ subroutine FEM_utilities_init
p_s = num_mesh%get_asInt('p_s',defaultVal = 2)
p_i = num_mesh%get_asInt('p_i',defaultVal = p_s)
- if (p_s < 1_pInt .or. p_s > size(FEM_nQuadrature,2)) &
+ if (p_s < 1 .or. p_s > size(FEM_nQuadrature,2)) &
call IO_error(821,ext_msg='shape function order (p_s) out of bounds')
- if (p_i < max(1_pInt,p_s-1_pInt) .or. p_i > p_s) &
+ if (p_i < max(1,p_s-1) .or. p_i > p_s) &
call IO_error(821,ext_msg='integration order (p_i) out of bounds')
debug_mesh => config_debug%get('mesh',defaultVal=emptyList)
@@ -116,20 +116,20 @@ subroutine FEM_utilities_init
trim(PETScDebug), &
'add more using the "PETSc_options" keyword in numerics.yaml'
flush(IO_STDOUT)
- call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
- CHKERRQ(ierr)
- if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
- CHKERRQ(ierr)
+ call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
+ CHKERRQ(err_PETSc)
+ if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),err_PETSc)
+ CHKERRQ(err_PETSc)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type newtonls &
&-mechanical_snes_linesearch_type cp -mechanical_snes_ksp_ew &
&-mechanical_snes_ksp_ew_rtol0 0.01 -mechanical_snes_ksp_ew_rtolmax 0.01 &
- &-mechanical_ksp_type fgmres -mechanical_ksp_max_it 25', ierr)
- CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_mesh%get_asString('PETSc_options',defaultVal=''),ierr)
- CHKERRQ(ierr)
+ &-mechanical_ksp_type fgmres -mechanical_ksp_max_it 25', err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_mesh%get_asString('PETSc_options',defaultVal=''),err_PETSc)
+ CHKERRQ(err_PETSc)
write(petsc_optionsOrder,'(a,i0)') '-mechFE_petscspace_degree ', p_s
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsOrder),ierr)
- CHKERRQ(ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsOrder),err_PETSc)
+ CHKERRQ(err_PETSc)
wgt = 1.0/real(mesh_maxNips*mesh_NcpElemsGlobal,pReal)
@@ -144,10 +144,9 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
real(pReal), intent(in) :: timeinc !< loading time
logical, intent(in) :: forwardData !< age results
-
real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress
- PetscErrorCode :: ierr
+ integer(MPI_INTEGER_KIND) :: err_MPI
print'(/,1x,a)', '... evaluating constitutive response ......................................'
@@ -157,7 +156,9 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
cutBack = .false.
P_av = sum(homogenization_P,dim=3) * wgt
- call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,P_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+
end subroutine utilities_constitutiveResponse
@@ -174,26 +175,29 @@ subroutine utilities_projectBCValues(localVec,section,field,comp,bcPointsIS,BCVa
PetscInt, pointer :: bcPoints(:)
PetscScalar, pointer :: localArray(:)
PetscScalar :: BCValue,BCDotValue,timeinc
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
- call PetscSectionGetFieldComponents(section,field,numComp,ierr); CHKERRQ(ierr)
- call ISGetSize(bcPointsIS,nBcPoints,ierr); CHKERRQ(ierr)
- if (nBcPoints > 0) call ISGetIndicesF90(bcPointsIS,bcPoints,ierr)
- call VecGetArrayF90(localVec,localArray,ierr); CHKERRQ(ierr)
+ call PetscSectionGetFieldComponents(section,field,numComp,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call ISGetSize(bcPointsIS,nBcPoints,err_PETSc)
+ CHKERRQ(err_PETSc)
+ if (nBcPoints > 0) call ISGetIndicesF90(bcPointsIS,bcPoints,err_PETSc)
+ call VecGetArrayF90(localVec,localArray,err_PETSc); CHKERRQ(err_PETSc)
do point = 1, nBcPoints
- call PetscSectionGetFieldDof(section,bcPoints(point),field,numDof,ierr)
- CHKERRQ(ierr)
- call PetscSectionGetFieldOffset(section,bcPoints(point),field,offset,ierr)
- CHKERRQ(ierr)
+ call PetscSectionGetFieldDof(section,bcPoints(point),field,numDof,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscSectionGetFieldOffset(section,bcPoints(point),field,offset,err_PETSc)
+ CHKERRQ(err_PETSc)
do dof = offset+comp+1, offset+numDof, numComp
localArray(dof) = localArray(dof) + BCValue + BCDotValue*timeinc
end do
end do
- call VecRestoreArrayF90(localVec,localArray,ierr); CHKERRQ(ierr)
- call VecAssemblyBegin(localVec, ierr); CHKERRQ(ierr)
- call VecAssemblyEnd (localVec, ierr); CHKERRQ(ierr)
- if (nBcPoints > 0) call ISRestoreIndicesF90(bcPointsIS,bcPoints,ierr)
+ call VecRestoreArrayF90(localVec,localArray,err_PETSc); CHKERRQ(err_PETSc)
+ call VecAssemblyBegin(localVec, err_PETSc); CHKERRQ(err_PETSc)
+ call VecAssemblyEnd (localVec, err_PETSc); CHKERRQ(err_PETSc)
+ if (nBcPoints > 0) call ISRestoreIndicesF90(bcPointsIS,bcPoints,err_PETSc)
+ CHKERRQ(err_PETSc)
end subroutine utilities_projectBCValues
diff --git a/src/mesh/discretization_mesh.f90 b/src/mesh/discretization_mesh.f90
index 2446bc0de..8623ebee4 100644
--- a/src/mesh/discretization_mesh.f90
+++ b/src/mesh/discretization_mesh.f90
@@ -71,21 +71,22 @@ subroutine discretization_mesh_init(restart)
logical, intent(in) :: restart
- integer :: dimPlex, &
+ PetscInt :: dimPlex, &
mesh_Nnodes, & !< total number of nodes in mesh
j, &
debug_element, debug_ip
PetscSF :: sf
DM :: globalMesh
- PetscInt :: nFaceSets
+ PetscInt :: nFaceSets, Nboundaries, NelemsGlobal, Nelems
PetscInt, pointer, dimension(:) :: pFaceSets
IS :: faceSetIS
- PetscErrorCode :: ierr
- integer, dimension(:), allocatable :: &
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ PetscInt, dimension(:), allocatable :: &
materialAt
class(tNode), pointer :: &
num_mesh
- integer :: p_i !< integration order (quadrature rule)
+ integer :: p_i, dim !< integration order (quadrature rule)
type(tvec) :: coords_node0
print'(/,1x,a)', '<<<+- discretization_mesh init -+>>>'
@@ -100,56 +101,64 @@ subroutine discretization_mesh_init(restart)
debug_element = config_debug%get_asInt('element',defaultVal=1)
debug_ip = config_debug%get_asInt('integrationpoint',defaultVal=1)
- call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,ierr)
- CHKERRQ(ierr)
- call DMGetDimension(globalMesh,dimPlex,ierr)
- CHKERRQ(ierr)
- call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr)
- CHKERRQ(ierr)
- print'()'
- call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,ierr)
- CHKERRQ(ierr)
+ call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetDimension(globalMesh,dimPlex,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetStratumSize(globalMesh,'depth',dimPlex,NelemsGlobal,err_PETSc)
+ CHKERRQ(err_PETSc)
+ mesh_NcpElemsGlobal = int(NelemsGlobal)
+ call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,err_PETSc)
+ CHKERRQ(err_PETSc)
! get number of IDs in face sets (for boundary conditions?)
- call DMGetLabelSize(globalMesh,'Face Sets',mesh_Nboundaries,ierr)
- CHKERRQ(ierr)
- call MPI_Bcast(mesh_Nboundaries,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
- call MPI_Bcast(mesh_NcpElemsGlobal,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
- call MPI_Bcast(dimPlex,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+ call DMGetLabelSize(globalMesh,'Face Sets',Nboundaries,err_PETSc)
+ CHKERRQ(err_PETSc)
+ mesh_Nboundaries = int(Nboundaries)
+ call MPI_Bcast(mesh_Nboundaries,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ call MPI_Bcast(mesh_NcpElemsGlobal,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
+ dim = int(dimPlex)
+ call MPI_Bcast(dim,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ dimPlex = int(dim,pPETSCINT)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (worldrank == 0) then
- call DMClone(globalMesh,geomMesh,ierr)
+ call DMClone(globalMesh,geomMesh,err_PETSc)
else
- call DMPlexDistribute(globalMesh,0,sf,geomMesh,ierr)
+ call DMPlexDistribute(globalMesh,0_pPETSCINT,sf,geomMesh,err_PETSc)
endif
- CHKERRQ(ierr)
+ CHKERRQ(err_PETSc)
- allocate(mesh_boundaries(mesh_Nboundaries), source = 0)
- call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,ierr)
- CHKERRQ(ierr)
- call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,ierr)
- CHKERRQ(ierr)
+ allocate(mesh_boundaries(mesh_Nboundaries), source = 0_pPETSCINT)
+ call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,err_PETSc)
+ CHKERRQ(err_PETSc)
if (nFaceSets > 0) then
- call ISGetIndicesF90(faceSetIS,pFaceSets,ierr)
- CHKERRQ(ierr)
+ call ISGetIndicesF90(faceSetIS,pFaceSets,err_PETSc)
+ CHKERRQ(err_PETSc)
mesh_boundaries(1:nFaceSets) = pFaceSets
- CHKERRQ(ierr)
- call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr)
+ CHKERRQ(err_PETSc)
+ call ISRestoreIndicesF90(faceSetIS,pFaceSets,err_PETSc)
endif
- call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
+ call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
- call DMDestroy(globalMesh,ierr); CHKERRQ(ierr)
+ call DMDestroy(globalMesh,err_PETSc); CHKERRQ(err_PETSc)
- call DMGetStratumSize(geomMesh,'depth',dimPlex,mesh_NcpElems,ierr)
- CHKERRQ(ierr)
- call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr)
- CHKERRQ(ierr)
+ call DMGetStratumSize(geomMesh,'depth',dimPlex,Nelems,err_PETSc)
+ CHKERRQ(err_PETSc)
+ mesh_NcpElems = int(Nelems)
+ call DMGetStratumSize(geomMesh,'depth',0_pPETSCINT,mesh_Nnodes,err_PETSc)
+ CHKERRQ(err_PETSc)
! Get initial nodal coordinates
- call DMGetCoordinates(geomMesh,coords_node0,ierr)
- CHKERRQ(ierr)
- call VecGetArrayF90(coords_node0, mesh_node0_temp,ierr)
- CHKERRQ(ierr)
+ call DMGetCoordinates(geomMesh,coords_node0,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecGetArrayF90(coords_node0, mesh_node0_temp,err_PETSc)
+ CHKERRQ(err_PETSc)
mesh_maxNips = FEM_nQuadrature(dimPlex,p_i)
@@ -158,10 +167,10 @@ subroutine discretization_mesh_init(restart)
allocate(materialAt(mesh_NcpElems))
do j = 1, mesh_NcpElems
- call DMGetLabelValue(geomMesh,'Cell Sets',j-1,materialAt(j),ierr)
- CHKERRQ(ierr)
+ call DMGetLabelValue(geomMesh,'Cell Sets',j-1,materialAt(j),err_PETSc)
+ CHKERRQ(err_PETSc)
enddo
- materialAt = materialAt + 1
+ materialAt = materialAt + 1_pPETSCINT
if (debug_element < 1 .or. debug_element > mesh_NcpElems) call IO_error(602,ext_msg='element')
if (debug_ip < 1 .or. debug_ip > mesh_maxNips) call IO_error(602,ext_msg='IP')
@@ -170,7 +179,7 @@ subroutine discretization_mesh_init(restart)
mesh_node0(1:dimPlex,:) = reshape(mesh_node0_temp,[dimPlex,mesh_Nnodes])
- call discretization_init(materialAt,&
+ call discretization_init(int(materialAt),&
reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), &
mesh_node0)
@@ -188,16 +197,17 @@ subroutine mesh_FEM_build_ipVolumes(dimPlex)
PetscReal :: vol
PetscReal, pointer,dimension(:) :: pCent, pNorm
PetscInt :: cellStart, cellEnd, cell
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
allocate(mesh_ipVolume(mesh_maxNips,mesh_NcpElems),source=0.0_pReal)
- call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+ call DMPlexGetHeightStratum(geomMesh,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
allocate(pCent(dimPlex))
allocate(pNorm(dimPlex))
do cell = cellStart, cellEnd-1
- call DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,ierr)
- CHKERRQ(ierr)
+ call DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,err_PETSc)
+ CHKERRQ(err_PETSc)
mesh_ipVolume(:,cell+1) = vol/real(mesh_maxNips,pReal)
enddo
@@ -215,7 +225,7 @@ subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints)
PetscReal, pointer,dimension(:) :: pV0, pCellJ, pInvcellJ
PetscReal :: detJ
PetscInt :: cellStart, cellEnd, cell, qPt, dirI, dirJ, qOffset
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems),source=0.0_pReal)
@@ -223,10 +233,11 @@ subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints)
allocate(pV0(dimPlex))
allocatE(pCellJ(dimPlex**2))
allocatE(pinvCellJ(dimPlex**2))
- call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+ call DMPlexGetHeightStratum(geomMesh,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
do cell = cellStart, cellEnd-1 !< loop over all elements
- call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
- CHKERRQ(ierr)
+ call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
+ CHKERRQ(err_PETSc)
qOffset = 0
do qPt = 1, mesh_maxNips
do dirI = 1, dimPlex
diff --git a/src/mesh/mesh_mech_FEM.f90 b/src/mesh/mesh_mech_FEM.f90
index c1c0d8e3d..8cf9dbfa1 100644
--- a/src/mesh/mesh_mech_FEM.f90
+++ b/src/mesh/mesh_mech_FEM.f90
@@ -40,7 +40,7 @@ module mesh_mechanical_FEM
type(tSolutionParams) :: params
type, private :: tNumerics
- integer :: &
+ PetscInt :: &
p_i, & !< integration order (quadrature rule)
itmax
logical :: &
@@ -55,7 +55,8 @@ module mesh_mechanical_FEM
! PETSc data
SNES :: mechanical_snes
Vec :: solution, solution_rate, solution_local
- PetscInt :: dimPlex, cellDof, nQuadrature, nBasis
+ PetscInt :: dimPlex, cellDof, nBasis
+ integer :: nQuadrature
PetscReal, allocatable, target :: qPoints(:), qWeights(:)
MatNullSpace :: matnull
@@ -104,11 +105,11 @@ subroutine FEM_mechanical_init(fieldBC)
PetscReal :: detJ
PetscReal, allocatable, target :: cellJMat(:,:)
- PetscScalar, pointer :: px_scal(:)
- PetscScalar, allocatable, target :: x_scal(:)
+ PetscScalar, pointer, dimension(:) :: px_scal
+ PetscScalar, allocatable, target, dimension(:) :: x_scal
character(len=*), parameter :: prefix = 'mechFE_'
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
real(pReal), dimension(3,3) :: devNull
class(tNode), pointer :: &
num_mesh
@@ -118,8 +119,8 @@ subroutine FEM_mechanical_init(fieldBC)
!-----------------------------------------------------------------------------
! read numerical parametes and do sanity checks
num_mesh => config_numerics%get('mesh',defaultVal=emptyDict)
- num%p_i = num_mesh%get_asInt('p_i',defaultVal = 2)
- num%itmax = num_mesh%get_asInt('itmax',defaultVal=250)
+ num%p_i = int(num_mesh%get_asInt('p_i',defaultVal = 2),pPETSCINT)
+ num%itmax = int(num_mesh%get_asInt('itmax',defaultVal=250),pPETSCINT)
num%BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
num%eps_struct_atol = num_mesh%get_asFloat('eps_struct_atol', defaultVal = 1.0e-10_pReal)
num%eps_struct_rtol = num_mesh%get_asFloat('eps_struct_rtol', defaultVal = 1.0e-4_pReal)
@@ -130,8 +131,8 @@ subroutine FEM_mechanical_init(fieldBC)
!--------------------------------------------------------------------------------------------------
! Setup FEM mech mesh
- call DMClone(geomMesh,mechanical_mesh,ierr); CHKERRQ(ierr)
- call DMGetDimension(mechanical_mesh,dimPlex,ierr); CHKERRQ(ierr)
+ call DMClone(geomMesh,mechanical_mesh,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetDimension(mechanical_mesh,dimPlex,err_PETSc); CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! Setup FEM mech discretization
@@ -140,96 +141,104 @@ subroutine FEM_mechanical_init(fieldBC)
nQuadrature = FEM_nQuadrature( dimPlex,num%p_i)
qPointsP => qPoints
qWeightsP => qWeights
- call PetscQuadratureCreate(PETSC_COMM_SELF,mechQuad,ierr); CHKERRQ(ierr)
- CHKERRQ(ierr)
+ call PetscQuadratureCreate(PETSC_COMM_SELF,mechQuad,err_PETSc)
+ CHKERRQ(err_PETSc)
nc = dimPlex
- call PetscQuadratureSetData(mechQuad,dimPlex,nc,nQuadrature,qPointsP,qWeightsP,ierr)
- CHKERRQ(ierr)
+ call PetscQuadratureSetData(mechQuad,dimPlex,nc,int(nQuadrature,pPETSCINT),qPointsP,qWeightsP,err_PETSc)
+ CHKERRQ(err_PETSc)
call PetscFECreateDefault(PETSC_COMM_SELF,dimPlex,nc,PETSC_TRUE,prefix, &
- num%p_i,mechFE,ierr); CHKERRQ(ierr)
- call PetscFESetQuadrature(mechFE,mechQuad,ierr); CHKERRQ(ierr)
- call PetscFEGetDimension(mechFE,nBasis,ierr); CHKERRQ(ierr)
+ num%p_i,mechFE,err_PETSc); CHKERRQ(err_PETSc)
+ call PetscFESetQuadrature(mechFE,mechQuad,err_PETSc); CHKERRQ(err_PETSc)
+ call PetscFEGetDimension(mechFE,nBasis,err_PETSc); CHKERRQ(err_PETSc)
nBasis = nBasis/nc
- call DMAddField(mechanical_mesh,PETSC_NULL_DMLABEL,mechFE,ierr); CHKERRQ(ierr)
- call DMCreateDS(mechanical_mesh,ierr); CHKERRQ(ierr)
- call DMGetDS(mechanical_mesh,mechDS,ierr); CHKERRQ(ierr)
- call PetscDSGetTotalDimension(mechDS,cellDof,ierr); CHKERRQ(ierr)
- call PetscFEDestroy(mechFE,ierr); CHKERRQ(ierr)
- call PetscQuadratureDestroy(mechQuad,ierr); CHKERRQ(ierr)
+ call DMAddField(mechanical_mesh,PETSC_NULL_DMLABEL,mechFE,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMCreateDS(mechanical_mesh,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetDS(mechanical_mesh,mechDS,err_PETSc); CHKERRQ(err_PETSc)
+ call PetscDSGetTotalDimension(mechDS,cellDof,err_PETSc); CHKERRQ(err_PETSc)
+ call PetscFEDestroy(mechFE,err_PETSc); CHKERRQ(err_PETSc)
+ call PetscQuadratureDestroy(mechQuad,err_PETSc); CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! Setup FEM mech boundary conditions
- call DMGetLabel(mechanical_mesh,'Face Sets',BCLabel,ierr); CHKERRQ(ierr)
- call DMPlexLabelComplete(mechanical_mesh,BCLabel,ierr); CHKERRQ(ierr)
- call DMGetLocalSection(mechanical_mesh,section,ierr); CHKERRQ(ierr)
+ call DMGetLabel(mechanical_mesh,'Face Sets',BCLabel,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMPlexLabelComplete(mechanical_mesh,BCLabel,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetLocalSection(mechanical_mesh,section,err_PETSc); CHKERRQ(err_PETSc)
allocate(pnumComp(1), source=dimPlex)
- allocate(pnumDof(0:dimPlex), source = 0)
+ allocate(pnumDof(0:dimPlex), source = 0_pPETSCINT)
do topologDim = 0, dimPlex
- call DMPlexGetDepthStratum(mechanical_mesh,topologDim,cellStart,cellEnd,ierr)
- CHKERRQ(ierr)
- call PetscSectionGetDof(section,cellStart,pnumDof(topologDim),ierr)
- CHKERRQ(ierr)
+ call DMPlexGetDepthStratum(mechanical_mesh,topologDim,cellStart,cellEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscSectionGetDof(section,cellStart,pnumDof(topologDim),err_PETSc)
+ CHKERRQ(err_PETSc)
enddo
numBC = 0
do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries
if (fieldBC%componentBC(field)%Mask(faceSet)) numBC = numBC + 1
enddo; enddo
- allocate(pbcField(numBC), source=0)
+ allocate(pbcField(numBC), source=0_pPETSCINT)
allocate(pbcComps(numBC))
allocate(pbcPoints(numBC))
numBC = 0
do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries
if (fieldBC%componentBC(field)%Mask(faceSet)) then
numBC = numBC + 1
- call ISCreateGeneral(PETSC_COMM_WORLD,1,[field-1],PETSC_COPY_VALUES,pbcComps(numBC),ierr)
- CHKERRQ(ierr)
- call DMGetStratumSize(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,ierr)
- CHKERRQ(ierr)
+ call ISCreateGeneral(PETSC_COMM_WORLD,1_pPETSCINT,[field-1],PETSC_COPY_VALUES,pbcComps(numBC),err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetStratumSize(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,err_PETSc)
+ CHKERRQ(err_PETSc)
if (bcSize > 0) then
- call DMGetStratumIS(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,ierr)
- CHKERRQ(ierr)
- call ISGetIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
- call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
- CHKERRQ(ierr)
- call ISRestoreIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr)
- call ISDestroy(bcPoint,ierr); CHKERRQ(ierr)
+ call DMGetStratumIS(mechanical_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call ISGetIndicesF90(bcPoint,pBcPoint,err_PETSc); CHKERRQ(err_PETSc)
+ call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,pbcPoints(numBC),err_PETSc)
+ CHKERRQ(err_PETSc)
+ call ISRestoreIndicesF90(bcPoint,pBcPoint,err_PETSc); CHKERRQ(err_PETSc)
+ call ISDestroy(bcPoint,err_PETSc); CHKERRQ(err_PETSc)
else
- call ISCreateGeneral(PETSC_COMM_WORLD,0,[0],PETSC_COPY_VALUES,pbcPoints(numBC),ierr)
- CHKERRQ(ierr)
+ call ISCreateGeneral(PETSC_COMM_WORLD,0_pPETSCINT,[0_pPETSCINT],PETSC_COPY_VALUES,pbcPoints(numBC),err_PETSc)
+ CHKERRQ(err_PETSc)
endif
endif
enddo; enddo
call DMPlexCreateSection(mechanical_mesh,nolabel,pNumComp,pNumDof, &
- numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS,section,ierr)
- CHKERRQ(ierr)
- call DMSetSection(mechanical_mesh,section,ierr); CHKERRQ(ierr)
+ numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS,section,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMSetSection(mechanical_mesh,section,err_PETSc); CHKERRQ(err_PETSc)
do faceSet = 1, numBC
- call ISDestroy(pbcPoints(faceSet),ierr); CHKERRQ(ierr)
+ call ISDestroy(pbcPoints(faceSet),err_PETSc); CHKERRQ(err_PETSc)
enddo
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
- call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,ierr);CHKERRQ(ierr)
- call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',ierr);CHKERRQ(ierr)
- call SNESSetDM(mechanical_snes,mechanical_mesh,ierr); CHKERRQ(ierr) !< set the mesh for non-linear solver
- call DMCreateGlobalVector(mechanical_mesh,solution ,ierr); CHKERRQ(ierr) !< locally owned displacement Dofs
- call DMCreateGlobalVector(mechanical_mesh,solution_rate ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step
- call DMCreateLocalVector (mechanical_mesh,solution_local ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step
- call DMSNESSetFunctionLocal(mechanical_mesh,FEM_mechanical_formResidual,PETSC_NULL_VEC,ierr) !< function to evaluate residual forces
- CHKERRQ(ierr)
- call DMSNESSetJacobianLocal(mechanical_mesh,FEM_mechanical_formJacobian,PETSC_NULL_VEC,ierr) !< function to evaluate stiffness matrix
- CHKERRQ(ierr)
- call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1), ierr); CHKERRQ(ierr) !< ignore linear solve failures
- call SNESSetConvergenceTest(mechanical_snes,FEM_mechanical_converged,PETSC_NULL_VEC,PETSC_NULL_FUNCTION,ierr)
- CHKERRQ(ierr)
- call SNESSetTolerances(mechanical_snes,1.0,0.0,0.0,num%itmax,num%itmax,ierr)
- CHKERRQ(ierr)
- call SNESSetFromOptions(mechanical_snes,ierr); CHKERRQ(ierr)
+ call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,err_PETSc);CHKERRQ(err_PETSc)
+ call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetDM(mechanical_snes,mechanical_mesh,err_PETSc) ! set the mesh for non-linear solver
+ CHKERRQ(err_PETSc)
+ call DMCreateGlobalVector(mechanical_mesh,solution, err_PETSc) ! locally owned displacement Dofs
+ CHKERRQ(err_PETSc)
+ call DMCreateGlobalVector(mechanical_mesh,solution_rate, err_PETSc) ! locally owned velocity Dofs to guess solution at next load step
+ CHKERRQ(err_PETSc)
+ call DMCreateLocalVector (mechanical_mesh,solution_local,err_PETSc) ! locally owned velocity Dofs to guess solution at next load step
+ CHKERRQ(err_PETSc)
+ call DMSNESSetFunctionLocal(mechanical_mesh,FEM_mechanical_formResidual,PETSC_NULL_VEC,err_PETSc) ! function to evaluate residual forces
+ CHKERRQ(err_PETSc)
+ call DMSNESSetJacobianLocal(mechanical_mesh,FEM_mechanical_formJacobian,PETSC_NULL_VEC,err_PETSc) ! function to evaluate stiffness matrix
+ CHKERRQ(err_PETSc)
+ call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1_pPETSCINT), err_PETSc) ! ignore linear solve failures
+ CHKERRQ(err_PETSc)
+ call SNESSetConvergenceTest(mechanical_snes,FEM_mechanical_converged,PETSC_NULL_VEC,PETSC_NULL_FUNCTION,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetTolerances(mechanical_snes,1.0,0.0,0.0,num%itmax,num%itmax,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call SNESSetFromOptions(mechanical_snes,err_PETSc); CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! init fields
- call VecSet(solution ,0.0,ierr); CHKERRQ(ierr)
- call VecSet(solution_rate ,0.0,ierr); CHKERRQ(ierr)
+ call VecSet(solution ,0.0,err_PETSc); CHKERRQ(err_PETSc)
+ call VecSet(solution_rate ,0.0,err_PETSc); CHKERRQ(err_PETSc)
allocate(x_scal(cellDof))
allocate(nodalWeightsP(1))
allocate(nodalPointsP(dimPlex))
@@ -237,26 +246,26 @@ subroutine FEM_mechanical_init(fieldBC)
allocate(pcellJ(dimPlex**2))
allocate(pinvcellJ(dimPlex**2))
allocate(cellJMat(dimPlex,dimPlex))
- call PetscDSGetDiscretization(mechDS,0,mechFE,ierr)
- CHKERRQ(ierr)
- call PetscFEGetDualSpace(mechFE,mechDualSpace,ierr); CHKERRQ(ierr)
- call DMPlexGetHeightStratum(mechanical_mesh,0,cellStart,cellEnd,ierr)
- CHKERRQ(ierr)
+ call PetscDSGetDiscretization(mechDS,0_pPETSCINT,mechFE,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscFEGetDualSpace(mechFE,mechDualSpace,err_PETSc); CHKERRQ(err_PETSc)
+ call DMPlexGetHeightStratum(mechanical_mesh,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
do cell = cellStart, cellEnd-1 !< loop over all elements
x_scal = 0.0_pReal
- call DMPlexComputeCellGeometryAffineFEM(mechanical_mesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
- CHKERRQ(ierr)
+ call DMPlexComputeCellGeometryAffineFEM(mechanical_mesh,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
+ CHKERRQ(err_PETSc)
cellJMat = reshape(pCellJ,shape=[dimPlex,dimPlex])
do basis = 0, nBasis*dimPlex-1, dimPlex
- call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,ierr)
- CHKERRQ(ierr)
- call PetscQuadratureGetData(functional,dimPlex,nc,nNodalPoints,nodalPointsP,nodalWeightsP,ierr)
- CHKERRQ(ierr)
+ call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscQuadratureGetData(functional,dimPlex,nc,nNodalPoints,nodalPointsP,nodalWeightsP,err_PETSc)
+ CHKERRQ(err_PETSc)
x_scal(basis+1:basis+dimPlex) = pV0 + matmul(transpose(cellJMat),nodalPointsP + 1.0_pReal)
enddo
px_scal => x_scal
- call DMPlexVecSetClosure(mechanical_mesh,section,solution_local,cell,px_scal,5,ierr)
- CHKERRQ(ierr)
+ call DMPlexVecSetClosure(mechanical_mesh,section,solution_local,cell,px_scal,5,err_PETSc)
+ CHKERRQ(err_PETSc)
enddo
call utilities_constitutiveResponse(0.0_pReal,devNull,.true.)
@@ -279,7 +288,7 @@ type(tSolutionState) function FEM_mechanical_solution( &
character(len=*), intent(in) :: &
incInfoIn
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
SNESConvergedReason :: reason
incInfo = incInfoIn
@@ -289,8 +298,10 @@ type(tSolutionState) function FEM_mechanical_solution( &
params%timeinc = timeinc
params%fieldBC = fieldBC
- call SNESSolve(mechanical_snes,PETSC_NULL_VEC,solution,ierr); CHKERRQ(ierr) ! solve mechanical_snes based on solution guess (result in solution)
- call SNESGetConvergedReason(mechanical_snes,reason,ierr); CHKERRQ(ierr) ! solution converged?
+ call SNESSolve(mechanical_snes,PETSC_NULL_VEC,solution,err_PETSc) ! solve mechanical_snes based on solution guess (result in solution)
+ CHKERRQ(err_PETSc)
+ call SNESGetConvergedReason(mechanical_snes,reason,err_PETSc) ! solution converged?
+ CHKERRQ(err_PETSc)
terminallyIll = .false.
if (reason < 1) then ! 0: still iterating (will not occur), negative -> convergence error
@@ -298,8 +309,8 @@ type(tSolutionState) function FEM_mechanical_solution( &
FEM_mechanical_solution%iterationsNeeded = num%itmax
else ! >= 1 proper convergence (or terminally ill)
FEM_mechanical_solution%converged = .true.
- call SNESGetIterationNumber(mechanical_snes,FEM_mechanical_solution%iterationsNeeded,ierr)
- CHKERRQ(ierr)
+ call SNESGetIterationNumber(mechanical_snes,FEM_mechanical_solution%iterationsNeeded,err_PETSc)
+ CHKERRQ(err_PETSc)
endif
print'(/,1x,a)', '==========================================================================='
@@ -311,11 +322,12 @@ end function FEM_mechanical_solution
!--------------------------------------------------------------------------------------------------
!> @brief forms the FEM residual vector
!--------------------------------------------------------------------------------------------------
-subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
+subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,err_PETSc)
DM :: dm_local
PetscObject,intent(in) :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
+ integer(MPI_INTEGER_KIND) :: err_MPI
PetscDS :: prob
Vec :: x_local, f_local, xx_local
@@ -339,22 +351,25 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
allocate(pinvcellJ(dimPlex**2))
allocate(x_scal(cellDof))
- call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
- call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
- call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
- CHKERRQ(ierr)
- call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
- call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
- call VecWAXPY(x_local,1.0,xx_local,solution_local,ierr); CHKERRQ(ierr)
+ call DMGetLocalSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetDS(dm_local,prob,err_PETSc); CHKERRQ(err_PETSc)
+ call PetscDSGetTabulation(prob,0_pPETSCINT,basisField,basisFieldDer,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetLocalVector(dm_local,x_local,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecWAXPY(x_local,1.0,xx_local,solution_local,err_PETSc)
+ CHKERRQ(err_PETSc)
do field = 1, dimPlex; do face = 1, mesh_Nboundaries
if (params%fieldBC%componentBC(field)%Mask(face)) then
- call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr)
+ call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,err_PETSc)
if (bcSize > 0) then
- call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr)
- CHKERRQ(ierr)
- call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, &
+ call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call utilities_projectBCValues(x_local,section,0_pPETSCINT,field-1,bcPoints, &
0.0_pReal,params%fieldBC%componentBC(field)%Value(face),params%timeinc)
- call ISDestroy(bcPoints,ierr); CHKERRQ(ierr)
+ call ISDestroy(bcPoints,err_PETSc); CHKERRQ(err_PETSc)
endif
endif
enddo; enddo
@@ -363,12 +378,12 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
! evaluate field derivatives
do cell = cellStart, cellEnd-1 !< loop over all elements
- call PetscSectionGetNumFields(section,numFields,ierr)
- CHKERRQ(ierr)
- call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element
- CHKERRQ(ierr)
- call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
- CHKERRQ(ierr)
+ call PetscSectionGetNumFields(section,numFields,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc) !< get Dofs belonging to element
+ CHKERRQ(err_PETSc)
+ call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
+ CHKERRQ(err_PETSc)
IcellJMat = reshape(pInvcellJ,shape=[dimPlex,dimPlex])
do qPt = 0, nQuadrature-1
m = cell*nQuadrature + qPt+1
@@ -392,23 +407,24 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
enddo
endif
- call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
- CHKERRQ(ierr)
+ call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
enddo
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call utilities_constitutiveResponse(params%timeinc,P_av,ForwardData)
- call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
+ call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
ForwardData = .false.
!--------------------------------------------------------------------------------------------------
! integrating residual
do cell = cellStart, cellEnd-1 !< loop over all elements
- call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element
- CHKERRQ(ierr)
- call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
- CHKERRQ(ierr)
+ call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc) !< get Dofs belonging to element
+ CHKERRQ(err_PETSc)
+ call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
+ CHKERRQ(err_PETSc)
IcellJMat = reshape(pInvcellJ,shape=[dimPlex,dimPlex])
f_scal = 0.0
do qPt = 0, nQuadrature-1
@@ -429,12 +445,12 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
enddo
f_scal = f_scal*abs(detJ)
pf_scal => f_scal
- call DMPlexVecSetClosure(dm_local,section,f_local,cell,pf_scal,ADD_VALUES,ierr)
- CHKERRQ(ierr)
- call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
- CHKERRQ(ierr)
+ call DMPlexVecSetClosure(dm_local,section,f_local,cell,pf_scal,ADD_VALUES,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
enddo
- call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+ call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
end subroutine FEM_mechanical_formResidual
@@ -442,13 +458,13 @@ end subroutine FEM_mechanical_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief forms the FEM stiffness matrix
!--------------------------------------------------------------------------------------------------
-subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
+subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,err_PETSc)
DM :: dm_local
Mat :: Jac_pre, Jac
PetscObject, intent(in) :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
PetscDS :: prob
Vec :: x_local, xx_local
@@ -478,34 +494,43 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
allocate(pcellJ(dimPlex**2))
allocate(pinvcellJ(dimPlex**2))
- call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr)
- call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr)
- call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
- call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
- call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
- call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
- call DMGetGlobalSection(dm_local,gSection,ierr); CHKERRQ(ierr)
+ call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call MatZeroEntries(Jac,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetDS(dm_local,prob,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscDSGetTabulation(prob,0_pPETSCINT,basisField,basisFieldDer,err_PETSc)
+ call DMGetLocalSection(dm_local,section,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMGetGlobalSection(dm_local,gSection,err_PETSc)
+ CHKERRQ(err_PETSc)
- call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
- call VecWAXPY(x_local,1.0_pReal,xx_local,solution_local,ierr); CHKERRQ(ierr)
+ call DMGetLocalVector(dm_local,x_local,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecWAXPY(x_local,1.0_pReal,xx_local,solution_local,err_PETSc)
+ CHKERRQ(err_PETSc)
do field = 1, dimPlex; do face = 1, mesh_Nboundaries
if (params%fieldBC%componentBC(field)%Mask(face)) then
- call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr)
+ call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,err_PETSc)
if (bcSize > 0) then
- call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr)
- CHKERRQ(ierr)
- call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, &
+ call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call utilities_projectBCValues(x_local,section,0_pPETSCINT,field-1,bcPoints, &
0.0_pReal,params%fieldBC%componentBC(field)%Value(face),params%timeinc)
- call ISDestroy(bcPoints,ierr); CHKERRQ(ierr)
+ call ISDestroy(bcPoints,err_PETSc); CHKERRQ(err_PETSc)
endif
endif
enddo; enddo
- call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
+ call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
do cell = cellStart, cellEnd-1 !< loop over all elements
- call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element
- CHKERRQ(ierr)
- call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr)
- CHKERRQ(ierr)
+ call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,err_PETSc) !< get Dofs belonging to element
+ CHKERRQ(err_PETSc)
+ call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,err_PETSc)
+ CHKERRQ(err_PETSc)
K_eA = 0.0
K_eB = 0.0
MatB = 0.0
@@ -531,11 +556,11 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
FInv = math_inv33(F)
K_eA = K_eA + matmul(transpose(BMat),MatA)*math_det33(FInv)**(1.0/real(dimPlex))
K_eB = K_eB - &
- matmul(transpose(matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[dimPlex*dimPlex,1]), &
+ matmul(transpose(matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[dimPlex**2,1_pPETSCINT]), &
matmul(reshape(FInv(1:dimPlex,1:dimPlex), &
- shape=[1,dimPlex*dimPlex],order=[2,1]),BMat))),MatA)
+ shape=[1_pPETSCINT,dimPlex**2],order=[2,1]),BMat))),MatA)
MatB = MatB &
- + matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[1,dimPlex*dimPlex]),MatA)
+ + matmul(reshape(homogenization_F(1:dimPlex,1:dimPlex,m),shape=[1_pPETSCINT,dimPlex**2]),MatA)
FAvg = FAvg + F
BMatAvg = BMatAvg + BMat
else
@@ -546,39 +571,40 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
FInv = math_inv33(FAvg)
K_e = K_eA*math_det33(FAvg/real(nQuadrature))**(1.0/real(dimPlex)) + &
(matmul(matmul(transpose(BMatAvg), &
- reshape(FInv(1:dimPlex,1:dimPlex),shape=[dimPlex*dimPlex,1],order=[2,1])),MatB) + &
+ reshape(FInv(1:dimPlex,1:dimPlex),shape=[dimPlex**2,1_pPETSCINT],order=[2,1])),MatB) + &
K_eB)/real(dimPlex)
else
K_e = K_eA
endif
- K_e = (K_e + eps*math_eye(cellDof)) * abs(detJ)
+ K_e = (K_e + eps*math_eye(int(cellDof))) * abs(detJ)
#ifndef __INTEL_COMPILER
pK_e(1:cellDOF**2) => K_e
#else
! https://software.intel.com/en-us/forums/intel-fortran-compiler/topic/782230 (bug)
allocate(pK_e(cellDOF**2),source = reshape(K_e,[cellDOF**2]))
#endif
- call DMPlexMatSetClosure(dm_local,section,gSection,Jac,cell,pK_e,ADD_VALUES,ierr)
- CHKERRQ(ierr)
- call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr)
- CHKERRQ(ierr)
+ call DMPlexMatSetClosure(dm_local,section,gSection,Jac,cell,pK_e,ADD_VALUES,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
enddo
- call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+ call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
+ call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
+ call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
+ call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,err_PETSc); CHKERRQ(err_PETSc)
+ call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! apply boundary conditions
#if (PETSC_VERSION_MINOR < 14)
- call DMPlexCreateRigidBody(dm_local,matnull,ierr); CHKERRQ(ierr)
+ call DMPlexCreateRigidBody(dm_local,matnull,err_PETSc); CHKERRQ(err_PETSc)
#else
- call DMPlexCreateRigidBody(dm_local,0,matnull,ierr); CHKERRQ(ierr)
+ call DMPlexCreateRigidBody(dm_local,0_pPETSCINT,matnull,err_PETSc)
+ CHKERRQ(err_PETSc)
#endif
- call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
- call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
- call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
+ call MatSetNullSpace(Jac,matnull,err_PETSc); CHKERRQ(err_PETSc)
+ call MatSetNearNullSpace(Jac,matnull,err_PETSc); CHKERRQ(err_PETSc)
+ call MatNullSpaceDestroy(matnull,err_PETSc); CHKERRQ(err_PETSc)
end subroutine FEM_mechanical_formJacobian
@@ -601,43 +627,43 @@ subroutine FEM_mechanical_forward(guess,timeinc,timeinc_old,fieldBC)
Vec :: x_local
PetscSection :: section
IS :: bcPoints
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
!--------------------------------------------------------------------------------------------------
! forward last inc
if (guess .and. .not. cutBack) then
ForwardData = .True.
homogenization_F0 = homogenization_F
- call SNESGetDM(mechanical_snes,dm_local,ierr); CHKERRQ(ierr) !< retrieve mesh info from mechanical_snes into dm_local
- call DMGetSection(dm_local,section,ierr); CHKERRQ(ierr)
- call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
- call VecSet(x_local,0.0_pReal,ierr); CHKERRQ(ierr)
- call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,ierr) !< retrieve my partition of global solution vector
- CHKERRQ(ierr)
- call DMGlobalToLocalEnd(dm_local,solution,INSERT_VALUES,x_local,ierr)
- CHKERRQ(ierr)
- call VecAXPY(solution_local,1.0,x_local,ierr); CHKERRQ(ierr)
+ call SNESGetDM(mechanical_snes,dm_local,err_PETSc); CHKERRQ(err_PETSc) !< retrieve mesh info from mechanical_snes into dm_local
+ call DMGetSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
+ call VecSet(x_local,0.0_pReal,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,err_PETSc) !< retrieve my partition of global solution vector
+ CHKERRQ(err_PETSc)
+ call DMGlobalToLocalEnd(dm_local,solution,INSERT_VALUES,x_local,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call VecAXPY(solution_local,1.0,x_local,err_PETSc); CHKERRQ(err_PETSc)
do field = 1, dimPlex; do face = 1, mesh_Nboundaries
if (fieldBC%componentBC(field)%Mask(face)) then
- call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr)
+ call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,err_PETSc)
if (bcSize > 0) then
- call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr)
- CHKERRQ(ierr)
- call utilities_projectBCValues(solution_local,section,0,field-1,bcPoints, &
+ call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call utilities_projectBCValues(solution_local,section,0_pPETSCINT,field-1,bcPoints, &
0.0_pReal,fieldBC%componentBC(field)%Value(face),timeinc_old)
- call ISDestroy(bcPoints,ierr); CHKERRQ(ierr)
+ call ISDestroy(bcPoints,err_PETSc); CHKERRQ(err_PETSc)
endif
endif
enddo; enddo
- call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+ call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
!--------------------------------------------------------------------------------------------------
! update rate and forward last inc
- call VecCopy(solution,solution_rate,ierr); CHKERRQ(ierr)
- call VecScale(solution_rate,1.0/timeinc_old,ierr); CHKERRQ(ierr)
+ call VecCopy(solution,solution_rate,err_PETSc); CHKERRQ(err_PETSc)
+ call VecScale(solution_rate,1.0/timeinc_old,err_PETSc); CHKERRQ(err_PETSc)
endif
- call VecCopy(solution_rate,solution,ierr); CHKERRQ(ierr)
- call VecScale(solution,timeinc,ierr); CHKERRQ(ierr)
+ call VecCopy(solution_rate,solution,err_PETSc); CHKERRQ(err_PETSc)
+ call VecScale(solution,timeinc,err_PETSc); CHKERRQ(err_PETSc)
end subroutine FEM_mechanical_forward
@@ -645,24 +671,24 @@ end subroutine FEM_mechanical_forward
!--------------------------------------------------------------------------------------------------
!> @brief reporting
!--------------------------------------------------------------------------------------------------
-subroutine FEM_mechanical_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
+subroutine FEM_mechanical_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,err_PETSc)
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: xnorm,snorm,fnorm,divTol
SNESConvergedReason :: reason
PetscObject :: dummy
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
!--------------------------------------------------------------------------------------------------
! report
divTol = max(maxval(abs(P_av(1:dimPlex,1:dimPlex)))*num%eps_struct_rtol,num%eps_struct_atol)
- call SNESConvergedDefault(snes_local,PETScIter,xnorm,snorm,fnorm/divTol,reason,dummy,ierr)
- CHKERRQ(ierr)
+ call SNESConvergedDefault(snes_local,PETScIter,xnorm,snorm,fnorm/divTol,reason,dummy,err_PETSc)
+ CHKERRQ(err_PETSc)
if (terminallyIll) reason = SNES_DIVERGED_FUNCTION_DOMAIN
print'(/,1x,a,a,i0,a,i0,f0.3)', trim(incInfo), &
' @ Iteration ',PETScIter,' mechanical residual norm = ', &
- int(fnorm/divTol),fnorm/divTol-int(fnorm/divTol)
+ int(fnorm/divTol),fnorm/divTol-int(fnorm/divTol) ! ToDo: int casting?
print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress / MPa =',transpose(P_av)*1.e-6_pReal
flush(IO_STDOUT)
@@ -675,9 +701,7 @@ end subroutine FEM_mechanical_converged
!--------------------------------------------------------------------------------------------------
subroutine FEM_mechanical_updateCoords()
- real(pReal), pointer, dimension(:) :: &
- nodeCoords_linear !< nodal coordinates (dimPlex*Nnodes)
- real(pReal), pointer, dimension(:,:) :: &
+ PetscReal, pointer, dimension(:,:) :: &
nodeCoords !< nodal coordinates (3,Nnodes)
real(pReal), pointer, dimension(:,:,:) :: &
ipCoords !< ip coordinates (3,nQuadrature,mesh_NcpElems)
@@ -690,42 +714,47 @@ subroutine FEM_mechanical_updateCoords()
DM :: dm_local
Vec :: x_local
- PetscErrorCode :: ierr
+ PetscErrorCode :: err_PETSc
PetscInt :: pStart, pEnd, p, s, e, q, &
cellStart, cellEnd, c, n
PetscSection :: section
PetscQuadrature :: mechQuad
- PetscReal, dimension(:), pointer :: basisField, basisFieldDer
- PetscScalar, dimension(:), pointer :: x_scal
+ PetscReal, dimension(:), pointer :: basisField, basisFieldDer, &
+ nodeCoords_linear !< nodal coordinates (dimPlex*Nnodes)
+ PetscScalar, dimension(:), pointer :: x_scal
- call SNESGetDM(mechanical_snes,dm_local,ierr); CHKERRQ(ierr)
- call DMGetDS(dm_local,mechQuad,ierr); CHKERRQ(ierr)
- call DMGetLocalSection(dm_local,section,ierr); CHKERRQ(ierr)
- call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
- call DMGetDimension(dm_local,dimPlex,ierr); CHKERRQ(ierr)
+ call SNESGetDM(mechanical_snes,dm_local,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetDS(dm_local,mechQuad,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetLocalSection(dm_local,section,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
+ call DMGetDimension(dm_local,dimPlex,err_PETSc); CHKERRQ(err_PETSc)
! write cell vertex displacements
- call DMPlexGetDepthStratum(dm_local,0,pStart,pEnd,ierr); CHKERRQ(ierr)
+ call DMPlexGetDepthStratum(dm_local,0_pPETSCINT,pStart,pEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
allocate(nodeCoords(3,pStart:pEnd-1),source=0.0_pReal)
- call VecGetArrayF90(x_local,nodeCoords_linear,ierr); CHKERRQ(ierr)
+ call VecGetArrayF90(x_local,nodeCoords_linear,err_PETSc); CHKERRQ(err_PETSc)
do p=pStart, pEnd-1
- call DMPlexGetPointLocal(dm_local, p, s, e, ierr); CHKERRQ(ierr)
+ call DMPlexGetPointLocal(dm_local, p, s, e, err_PETSc); CHKERRQ(err_PETSc)
nodeCoords(1:dimPlex,p)=nodeCoords_linear(s+1:e)
enddo
call discretization_setNodeCoords(nodeCoords)
- call VecRestoreArrayF90(x_local,nodeCoords_linear,ierr); CHKERRQ(ierr)
+ call VecRestoreArrayF90(x_local,nodeCoords_linear,err_PETSc); CHKERRQ(err_PETSc)
! write ip displacements
- call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
- call PetscDSGetTabulation(mechQuad,0,basisField,basisFieldDer,ierr); CHKERRQ(ierr)
+ call DMPlexGetHeightStratum(dm_local,0_pPETSCINT,cellStart,cellEnd,err_PETSc)
+ CHKERRQ(err_PETSc)
+ call PetscDSGetTabulation(mechQuad,0_pPETSCINT,basisField,basisFieldDer,err_PETSc)
+ CHKERRQ(err_PETSc)
allocate(ipCoords(3,nQuadrature,mesh_NcpElems),source=0.0_pReal)
do c=cellStart,cellEnd-1
qOffset=0
- call DMPlexVecGetClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr) !< get nodal coordinates of each element
+ call DMPlexVecGetClosure(dm_local,section,x_local,c,x_scal,err_PETSc) !< get nodal coordinates of each element
+ CHKERRQ(err_PETSc)
do qPt=0,nQuadrature-1
qOffset= qPt * (size(basisField)/nQuadrature)
- do comp=0,dimPlex-1 !< loop over components
+ do comp=0,dimPlex-1 !< loop over components
nOffset=0
q = comp
do n=0,nBasis-1
@@ -737,10 +766,11 @@ subroutine FEM_mechanical_updateCoords()
enddo
enddo
enddo
- call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr)
+ call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,err_PETSc)
+ CHKERRQ(err_PETSc)
end do
call discretization_setIPcoords(reshape(ipCoords,[3,mesh_NcpElems*nQuadrature]))
- call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
+ call DMRestoreLocalVector(dm_local,x_local,err_PETSc); CHKERRQ(err_PETSc)
end subroutine FEM_mechanical_updateCoords
diff --git a/src/parallelization.f90 b/src/parallelization.f90
index ebb9573d4..29deaf724 100644
--- a/src/parallelization.f90
+++ b/src/parallelization.f90
@@ -20,9 +20,17 @@ module parallelization
implicit none
private
- integer, protected, public :: &
- worldrank = 0, & !< MPI worldrank (/=0 for MPI simulations only)
- worldsize = 1 !< MPI worldsize (/=1 for MPI simulations only)
+#ifndef PETSC
+ integer, parameter, public :: &
+ MPI_INTEGER_KIND = pI64
+ integer(MPI_INTEGER_KIND), parameter, public :: &
+ worldrank = 0_MPI_INTEGER_KIND, & !< MPI dummy worldrank
+ worldsize = 1_MPI_INTEGER_KIND !< MPI dummy worldsize
+#else
+ integer(MPI_INTEGER_KIND), protected, public :: &
+ worldrank = 0_MPI_INTEGER_KIND, & !< MPI worldrank (/=0 for MPI simulations only)
+ worldsize = 1_MPI_INTEGER_KIND !< MPI worldsize (/=1 for MPI simulations only)
+#endif
#ifndef PETSC
public :: parallelization_bcast_str
@@ -44,54 +52,68 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine parallelization_init
- integer :: err, typeSize
+ integer(MPI_INTEGER_KIND) :: err_MPI, typeSize
+ character(len=4) :: rank_str
!$ integer :: got_env, threadLevel
!$ integer(pI32) :: OMP_NUM_THREADS
!$ character(len=6) NumThreadsString
- PetscErrorCode :: petsc_err
+ PetscErrorCode :: err_PETSc
#ifdef _OPENMP
! If openMP is enabled, check if the MPI libary supports it and initialize accordingly.
! Otherwise, the first call to PETSc will do the initialization.
- call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err)
- if (err /= 0) error stop 'MPI init failed'
+ call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI init failed'
if (threadLevel>>'
- call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err)
- if (err /= 0) error stop 'Could not determine worldsize'
+ call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) &
+ error stop 'Could not determine worldsize'
if (worldrank == 0) print'(/,1x,a,i3)', 'MPI processes: ',worldsize
- call MPI_Type_size(MPI_INTEGER,typeSize,err)
- if (err /= 0) error stop 'Could not determine MPI integer size'
- if (typeSize*8 /= bit_size(0)) error stop 'Mismatch between MPI and DAMASK integer'
+ call MPI_Type_size(MPI_INTEGER,typeSize,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) &
+ error stop 'Could not determine size of MPI_INTEGER'
+ if (typeSize*8_MPI_INTEGER_KIND /= int(bit_size(0),MPI_INTEGER_KIND)) &
+ error stop 'Mismatch between MPI_INTEGER and DAMASK default integer'
- call MPI_Type_size(MPI_DOUBLE,typeSize,err)
- if (err /= 0) error stop 'Could not determine MPI real size'
- if (typeSize*8 /= storage_size(0.0_pReal)) error stop 'Mismatch between MPI and DAMASK real'
+ call MPI_Type_size(MPI_INTEGER8,typeSize,err_MPI)
+ if (err_MPI /= 0) &
+ error stop 'Could not determine size of MPI_INTEGER8'
+ if (typeSize*8_MPI_INTEGER_KIND /= int(bit_size(0_pI64),MPI_INTEGER_KIND)) &
+ error stop 'Mismatch between MPI_INTEGER8 and DAMASK pI64'
+
+ call MPI_Type_size(MPI_DOUBLE,typeSize,err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) &
+ error stop 'Could not determine size of MPI_DOUBLE'
+ if (typeSize*8_MPI_INTEGER_KIND /= int(storage_size(0.0_pReal),MPI_INTEGER_KIND)) &
+ error stop 'Mismatch between MPI_DOUBLE and DAMASK pReal'
if (worldrank /= 0) then
close(OUTPUT_UNIT) ! disable output
+ write(rank_str,'(i4.4)') worldrank ! use for MPI debug filenames
open(OUTPUT_UNIT,file='/dev/null',status='replace') ! close() alone will leave some temp files in cwd
endif
@@ -119,14 +141,14 @@ subroutine parallelization_bcast_str(string)
character(len=:), allocatable, intent(inout) :: string
- integer :: strlen, ierr ! pI64 for strlen not supported by MPI
+ integer(MPI_INTEGER_KIND) :: strlen, err_MPI
- if (worldrank == 0) strlen = len(string)
- call MPI_Bcast(strlen,1,MPI_INTEGER,0,MPI_COMM_WORLD, ierr)
+ if (worldrank == 0) strlen = len(string,MPI_INTEGER_KIND)
+ call MPI_Bcast(strlen,1_MPI_INTEGER_KIND,MPI_INTEGER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
if (worldrank /= 0) allocate(character(len=strlen)::string)
- call MPI_Bcast(string,strlen,MPI_CHARACTER,0,MPI_COMM_WORLD, ierr)
+ call MPI_Bcast(string,strlen,MPI_CHARACTER,0_MPI_INTEGER_KIND,MPI_COMM_WORLD, err_MPI)
end subroutine parallelization_bcast_str
diff --git a/src/phase.f90 b/src/phase.f90
index 6035b4491..df7557a0b 100644
--- a/src/phase.f90
+++ b/src/phase.f90
@@ -8,6 +8,7 @@ module phase
use constants
use math
use rotations
+ use polynomials
use IO
use config
use material
diff --git a/src/phase_mechanical_eigen_thermalexpansion.f90 b/src/phase_mechanical_eigen_thermalexpansion.f90
index 087cf7d3d..70bf84cd8 100644
--- a/src/phase_mechanical_eigen_thermalexpansion.f90
+++ b/src/phase_mechanical_eigen_thermalexpansion.f90
@@ -99,11 +99,11 @@ module subroutine thermalexpansion_LiAndItsTangent(Li, dLi_dTstar, ph,me)
associate(prm => param(kinematics_thermal_expansion_instance(ph)))
Li = dot_T * ( &
prm%A(1:3,1:3,1) & ! constant coefficient
- + prm%A(1:3,1:3,2)*(T - prm%T_ref)**1 & ! linear coefficient
+ + prm%A(1:3,1:3,2)*(T - prm%T_ref) & ! linear coefficient
+ prm%A(1:3,1:3,3)*(T - prm%T_ref)**2 & ! quadratic coefficient
) / &
(1.0_pReal &
- + prm%A(1:3,1:3,1)*(T - prm%T_ref)**1 / 1.0_pReal &
+ + prm%A(1:3,1:3,1)*(T - prm%T_ref) / 1.0_pReal &
+ prm%A(1:3,1:3,2)*(T - prm%T_ref)**2 / 2.0_pReal &
+ prm%A(1:3,1:3,3)*(T - prm%T_ref)**3 / 3.0_pReal &
)
diff --git a/src/phase_mechanical_elastic.f90 b/src/phase_mechanical_elastic.f90
index bb530747b..c57849b1f 100644
--- a/src/phase_mechanical_elastic.f90
+++ b/src/phase_mechanical_elastic.f90
@@ -1,15 +1,13 @@
submodule(phase:mechanical) elastic
type :: tParameters
- real(pReal),dimension(3) :: &
- C_11 = 0.0_pReal, &
- C_12 = 0.0_pReal, &
- C_13 = 0.0_pReal, &
- C_33 = 0.0_pReal, &
- C_44 = 0.0_pReal, &
- C_66 = 0.0_pReal
- real(pReal) :: &
- T_ref
+ type(tPolynomial) :: &
+ C_11, &
+ C_12, &
+ C_13, &
+ C_33, &
+ C_44, &
+ C_66
end type tParameters
type(tParameters), allocatable, dimension(:) :: param
@@ -47,35 +45,17 @@ module subroutine elastic_init(phases)
associate(prm => param(ph))
- prm%T_ref = elastic%get_asFloat('T_ref', defaultVal=T_ROOM)
-
- prm%C_11(1) = elastic%get_asFloat('C_11')
- prm%C_11(2) = elastic%get_asFloat('C_11,T', defaultVal=0.0_pReal)
- prm%C_11(3) = elastic%get_asFloat('C_11,T^2',defaultVal=0.0_pReal)
-
- prm%C_12(1) = elastic%get_asFloat('C_12')
- prm%C_12(2) = elastic%get_asFloat('C_12,T', defaultVal=0.0_pReal)
- prm%C_12(3) = elastic%get_asFloat('C_12,T^2',defaultVal=0.0_pReal)
-
- prm%C_44(1) = elastic%get_asFloat('C_44')
- prm%C_44(2) = elastic%get_asFloat('C_44,T', defaultVal=0.0_pReal)
- prm%C_44(3) = elastic%get_asFloat('C_44,T^2',defaultVal=0.0_pReal)
+ prm%C_11 = polynomial(elastic%asDict(),'C_11','T')
+ prm%C_12 = polynomial(elastic%asDict(),'C_12','T')
+ prm%C_44 = polynomial(elastic%asDict(),'C_44','T')
if (any(phase_lattice(ph) == ['hP','tI'])) then
- prm%C_13(1) = elastic%get_asFloat('C_13')
- prm%C_13(2) = elastic%get_asFloat('C_13,T', defaultVal=0.0_pReal)
- prm%C_13(3) = elastic%get_asFloat('C_13,T^2',defaultVal=0.0_pReal)
-
- prm%C_33(1) = elastic%get_asFloat('C_33')
- prm%C_33(2) = elastic%get_asFloat('C_33,T', defaultVal=0.0_pReal)
- prm%C_33(3) = elastic%get_asFloat('C_33,T^2',defaultVal=0.0_pReal)
+ prm%C_13 = polynomial(elastic%asDict(),'C_13','T')
+ prm%C_33 = polynomial(elastic%asDict(),'C_33','T')
end if
- if (phase_lattice(ph) == 'tI') then
- prm%C_66(1) = elastic%get_asFloat('C_66')
- prm%C_66(2) = elastic%get_asFloat('C_66,T', defaultVal=0.0_pReal)
- prm%C_66(3) = elastic%get_asFloat('C_66,T^2',defaultVal=0.0_pReal)
- end if
+ if (phase_lattice(ph) == 'tI') &
+ prm%C_66 = polynomial(elastic%asDict(),'C_66','T')
end associate
end do
@@ -97,38 +77,20 @@ pure module function elastic_C66(ph,en) result(C66)
associate(prm => param(ph))
+
C66 = 0.0_pReal
T = thermal_T(ph,en)
- C66(1,1) = prm%C_11(1) &
- + prm%C_11(2)*(T - prm%T_ref)**1 &
- + prm%C_11(3)*(T - prm%T_ref)**2
-
- C66(1,2) = prm%C_12(1) &
- + prm%C_12(2)*(T - prm%T_ref)**1 &
- + prm%C_12(3)*(T - prm%T_ref)**2
-
- C66(4,4) = prm%C_44(1) &
- + prm%C_44(2)*(T - prm%T_ref)**1 &
- + prm%C_44(3)*(T - prm%T_ref)**2
-
+ C66(1,1) = prm%C_11%at(T)
+ C66(1,2) = prm%C_12%at(T)
+ C66(4,4) = prm%C_44%at(T)
if (any(phase_lattice(ph) == ['hP','tI'])) then
- C66(1,3) = prm%C_13(1) &
- + prm%C_13(2)*(T - prm%T_ref)**1 &
- + prm%C_13(3)*(T - prm%T_ref)**2
-
- C66(3,3) = prm%C_33(1) &
- + prm%C_33(2)*(T - prm%T_ref)**1 &
- + prm%C_33(3)*(T - prm%T_ref)**2
-
+ C66(1,3) = prm%C_13%at(T)
+ C66(3,3) = prm%C_33%at(T)
end if
- if (phase_lattice(ph) == 'tI') then
- C66(6,6) = prm%C_66(1) &
- + prm%C_66(2)*(T - prm%T_ref)**1 &
- + prm%C_66(3)*(T - prm%T_ref)**2
- end if
+ if (phase_lattice(ph) == 'tI') C66(6,6) = prm%C_66%at(T)
C66 = lattice_symmetrize_C66(C66,phase_lattice(ph))
diff --git a/src/phase_mechanical_plastic_dislotwin.f90 b/src/phase_mechanical_plastic_dislotwin.f90
index 78681fa24..bc6fb0ee6 100644
--- a/src/phase_mechanical_plastic_dislotwin.f90
+++ b/src/phase_mechanical_plastic_dislotwin.f90
@@ -17,17 +17,17 @@ submodule(phase:plastic) dislotwin
p_sb = 1.0_pReal, & !< p-exponent in shear band velocity
q_sb = 1.0_pReal, & !< q-exponent in shear band velocity
i_tw = 1.0_pReal, & !< adjustment parameter to calculate MFP for twinning
- L_tw = 1.0_pReal, & !< Length of twin nuclei in Burgers vectors
- L_tr = 1.0_pReal, & !< Length of trans nuclei in Burgers vectors
+ L_tw = 1.0_pReal, & !< length of twin nuclei in Burgers vectors: TODO unit should be meters
+ L_tr = 1.0_pReal, & !< length of trans nuclei in Burgers vectors: TODO unit should be meters
x_c_tw = 1.0_pReal, & !< critical distance for formation of twin nucleus
x_c_tr = 1.0_pReal, & !< critical distance for formation of trans nucleus
V_cs = 1.0_pReal, & !< cross slip volume
xi_sb = 1.0_pReal, & !< value for shearband resistance
v_sb = 1.0_pReal, & !< value for shearband velocity_0
E_sb = 1.0_pReal, & !< activation energy for shear bands
- delta_G = 1.0_pReal, & !< Free energy difference between austensite and martensite
+ delta_G = 1.0_pReal, & !< free energy difference between austensite and martensite
i_tr = 1.0_pReal, & !< adjustment parameter to calculate MFP for transformation
- h = 1.0_pReal, & !< Stack height of hex nucleus
+ h = 1.0_pReal, & !< stack height of hex nucleus
T_ref = T_ROOM, &
a_cI = 1.0_pReal, &
a_cF = 1.0_pReal
@@ -40,14 +40,13 @@ submodule(phase:plastic) dislotwin
Q_sl,& !< activation energy for glide [J] for each slip system
v_0, & !< dislocation velocity prefactor [m/s] for each slip system
dot_N_0_tw, & !< twin nucleation rate [1/m³s] for each twin system
- dot_N_0_tr, & !< trans nucleation rate [1/m³s] for each trans system
t_tw, & !< twin thickness [m] for each twin system
i_sl, & !< Adj. parameter for distance between 2 forest dislocations for each slip system
t_tr, & !< martensite lamellar thickness [m] for each trans system
p, & !< p-exponent in glide velocity
q, & !< q-exponent in glide velocity
- r, & !< r-exponent in twin nucleation rate
- s, & !< s-exponent in trans nucleation rate
+ r, & !< exponent in twin nucleation rate
+ s, & !< exponent in trans nucleation rate
tau_0, & !< strength due to elements in solid solution
gamma_char, & !< characteristic shear for twins
B, & !< drag coefficient
@@ -102,11 +101,7 @@ submodule(phase:plastic) dislotwin
Lambda_tr, & !< mean free path between 2 obstacles seen by a growing martensite
tau_pass, & !< threshold stress for slip
tau_hat_tw, & !< threshold stress for twinning
- tau_hat_tr, & !< threshold stress for transformation
- V_tw, & !< volume of a new twin
- V_tr, & !< volume of a new martensite disc
- tau_r_tw, & !< stress to bring partials close together (twin)
- tau_r_tr !< stress to bring partials close together (trans)
+ tau_hat_tr !< threshold stress for transformation
end type tDislotwinDependentState
!--------------------------------------------------------------------------------------------------
@@ -153,10 +148,10 @@ module function plastic_dislotwin_init() result(myPlasticity)
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', 'A. Ma and F. Roters, Acta Materialia 52(12):3603–3612, 2004'
- print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
+ print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2004.04.012'
print'(/,1x,a)', 'F. Roters et al., Computational Materials Science 39:91–95, 2007'
- print'( 1x,a)', 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
+ print'( 1x,a)', 'https://doi.org/10.1016/j.commatsci.2006.04.014'
print'(/,1x,a)', 'S.L. Wong et al., Acta Materialia 118:140–151, 2016'
print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2016.07.032'
@@ -306,10 +301,10 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%b_tr = pl%get_as1dFloat('b_tr')
prm%b_tr = math_expand(prm%b_tr,prm%N_tr)
- prm%h = pl%get_asFloat('h', defaultVal=0.0_pReal) ! ToDo: How to handle that???
- prm%i_tr = pl%get_asFloat('i_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that???
+ prm%h = pl%get_asFloat('h', defaultVal=0.0_pReal) ! ToDo: This is not optional!
+ prm%i_tr = pl%get_asFloat('i_tr', defaultVal=0.0_pReal) ! ToDo: This is not optional!
prm%delta_G = pl%get_asFloat('delta_G')
- prm%x_c_tr = pl%get_asFloat('x_c_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that???
+ prm%x_c_tr = pl%get_asFloat('x_c_tr', defaultVal=0.0_pReal) ! ToDo: This is not optional!
prm%L_tr = pl%get_asFloat('L_tr')
prm%a_cI = pl%get_asFloat('a_cI', defaultVal=0.0_pReal)
prm%a_cF = pl%get_asFloat('a_cF', defaultVal=0.0_pReal)
@@ -324,10 +319,6 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%a_cI, &
prm%a_cF)
- if (phase_lattice(ph) /= 'cF') then
- prm%dot_N_0_tr = pl%get_as1dFloat('dot_N_0_tr')
- prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,prm%N_tr)
- endif
prm%t_tr = pl%get_as1dFloat('t_tr')
prm%t_tr = math_expand(prm%t_tr,prm%N_tr)
prm%s = pl%get_as1dFloat('p_tr',defaultVal=[0.0_pReal])
@@ -339,11 +330,8 @@ module function plastic_dislotwin_init() result(myPlasticity)
if ( prm%i_tr < 0.0_pReal) extmsg = trim(extmsg)//' i_tr'
if (any(prm%t_tr < 0.0_pReal)) extmsg = trim(extmsg)//' t_tr'
if (any(prm%s < 0.0_pReal)) extmsg = trim(extmsg)//' p_tr'
- if (phase_lattice(ph) /= 'cF') then
- if (any(prm%dot_N_0_tr < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tr'
- end if
else transActive
- allocate(prm%s,prm%b_tr,prm%t_tr,prm%dot_N_0_tr,source=emptyRealArray)
+ allocate(prm%s,prm%b_tr,prm%t_tr,source=emptyRealArray)
allocate(prm%h_tr_tr(0,0))
end if transActive
@@ -443,13 +431,9 @@ module function plastic_dislotwin_init() result(myPlasticity)
allocate(dst%Lambda_tw (prm%sum_N_tw,Nmembers),source=0.0_pReal)
allocate(dst%tau_hat_tw (prm%sum_N_tw,Nmembers),source=0.0_pReal)
- allocate(dst%tau_r_tw (prm%sum_N_tw,Nmembers),source=0.0_pReal)
- allocate(dst%V_tw (prm%sum_N_tw,Nmembers),source=0.0_pReal)
allocate(dst%Lambda_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
allocate(dst%tau_hat_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
- allocate(dst%tau_r_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
- allocate(dst%V_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
end associate
@@ -656,12 +640,14 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
dot_gamma_tr
real(pReal) :: &
mu, &
- nu
+ nu, &
+ Gamma
associate(prm => param(ph), stt => state(ph), dot => dotState(ph), dst => dependentState(ph))
mu = elastic_mu(ph,en)
nu = elastic_nu(ph,en)
+ Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
f_matrix = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,en)) &
@@ -689,8 +675,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
else
! Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
sigma_cl = dot_product(prm%n0_sl(1:3,i),matmul(Mp,prm%n0_sl(1:3,i)))
- b_d = merge(24.0_pReal*PI*(1.0_pReal - nu)/(2.0_pReal + nu) &
- * (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (mu*prm%b_sl(i)), &
+ b_d = merge(24.0_pReal*PI*(1.0_pReal - nu)/(2.0_pReal + nu) * Gamma / (mu*prm%b_sl(i)), &
1.0_pReal, &
prm%ExtendedDislocations)
v_cl = 2.0_pReal*prm%omega*b_d**2*exp(-prm%Q_cl/(K_B*T)) &
@@ -742,8 +727,6 @@ module subroutine dislotwin_dependentState(T,ph,en)
real(pReal), dimension(param(ph)%sum_N_tr) :: &
inv_lambda_tr_tr, & !< 1/mean free distance between 2 martensite stacks from different systems seen by a growing martensite
f_over_t_tr
- real(pReal), dimension(:), allocatable :: &
- x0
real(pReal) :: &
mu, &
nu
@@ -756,7 +739,7 @@ module subroutine dislotwin_dependentState(T,ph,en)
sumf_tw = sum(stt%f_tw(1:prm%sum_N_tw,en))
sumf_tr = sum(stt%f_tr(1:prm%sum_N_tr,en))
- Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * T
+ Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
!* rescaled volume fraction for topology
f_over_t_tw = stt%f_tw(1:prm%sum_N_tw,en)/prm%t_tw ! this is per system ...
@@ -786,16 +769,6 @@ module subroutine dislotwin_dependentState(T,ph,en)
+ 3.0_pReal*prm%b_tr*mu/(prm%L_tr*prm%b_tr) &
+ prm%h*prm%delta_G/(3.0_pReal*prm%b_tr)
- dst%V_tw(:,en) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,en)**2
- dst%V_tr(:,en) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,en)**2
-
-
- x0 = mu*prm%b_tw**2/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip
- dst%tau_r_tw(:,en) = mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(pi/3.0_pReal)/x0)
-
- x0 = mu*prm%b_tr**2/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip
- dst%tau_r_tr(:,en) = mu*prm%b_tr/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(pi/3.0_pReal)/x0)
-
end associate
end subroutine dislotwin_dependentState
@@ -959,48 +932,68 @@ pure subroutine kinetics_tw(Mp,T,dot_gamma_sl,ph,en,&
real(pReal), dimension(param(ph)%sum_N_tw), optional, intent(out) :: &
ddot_gamma_dtau_tw
- real, dimension(param(ph)%sum_N_tw) :: &
- tau, &
- Ndot0, &
- stressRatio_r, &
- ddot_gamma_dtau
-
- integer :: i,s1,s2
+ real :: &
+ tau, tau_r, &
+ dot_N_0, &
+ x0, V, &
+ Gamma, &
+ mu, nu, &
+ P_ncs, dP_ncs_dtau, &
+ P, dP_dtau
+ integer, dimension(2) :: &
+ s
+ integer :: i
associate(prm => param(ph), stt => state(ph), dst => dependentState(ph))
- do i = 1, prm%sum_N_tw
- tau(i) = math_tensordot(Mp,prm%P_tw(1:3,1:3,i))
- isFCC: if (prm%fccTwinTransNucleation) then
- s1=prm%fcc_twinNucleationSlipPair(1,i)
- s2=prm%fcc_twinNucleationSlipPair(2,i)
- if (tau(i) < dst%tau_r_tw(i,en)) then ! ToDo: correct?
- Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+&
- abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/&
- (prm%L_tw*prm%b_sl(i))*&
- (1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tw(i,en)-tau(i))))
- else
- Ndot0=0.0_pReal
- end if
- else isFCC
- Ndot0=prm%dot_N_0_tw(i)
- end if isFCC
- end do
+ isFCC: if (prm%fccTwinTransNucleation) then
+ mu = elastic_mu(ph,en)
+ nu = elastic_nu(ph,en)
+ Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
- significantStress: where(tau > tol_math_check)
- StressRatio_r = (dst%tau_hat_tw(:,en)/tau)**prm%r
- dot_gamma_tw = prm%gamma_char * dst%V_tw(:,en) * Ndot0*exp(-StressRatio_r)
- ddot_gamma_dtau = (dot_gamma_tw*prm%r/tau)*StressRatio_r
- else where significantStress
- dot_gamma_tw = 0.0_pReal
- ddot_gamma_dtau = 0.0_pReal
- end where significantStress
+ do i = 1, prm%sum_N_tw
+ tau = math_tensordot(Mp,prm%P_tw(1:3,1:3,i))
+ x0 = mu*prm%b_tw(i)**2*(2.0_pReal+nu)/(Gamma*8.0_pReal*PI*(1.0_pReal-nu)) ! ToDo: In the paper, the Burgers vector for slip is used
+ tau_r = mu*prm%b_tw(i)/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(PI/3.0_pReal)/x0) ! ToDo: In the paper, the Burgers vector for slip is used
+
+ if (tau > tol_math_check .and. tau < tau_r) then
+ P = exp(-(dst%tau_hat_tw(i,en)/tau)**prm%r(i))
+ dP_dTau = prm%r(i) * (dst%tau_hat_tw(i,en)/tau)**prm%r(i)/tau * P
+
+ s = prm%fcc_twinNucleationSlipPair(1:2,i)
+ dot_N_0 = sum(abs(dot_gamma_sl(s(2:1:-1)))*(stt%rho_mob(s,en)+stt%rho_dip(s,en))) &
+ / (prm%L_tw*prm%b_sl(i))
+
+ P_ncs = 1.0_pReal-exp(-prm%V_cs/(K_B*T)*(tau_r-tau))
+ dP_ncs_dtau = prm%V_cs / (K_B * T) * (P_ncs - 1.0_pReal)
+
+ V = PI/4.0_pReal*dst%Lambda_tw(i,en)**2*prm%t_tw(i)
+ dot_gamma_tw(i) = V*dot_N_0*P_ncs*P
+ if (present(ddot_gamma_dtau_tw)) &
+ ddot_gamma_dtau_tw(i) = V*dot_N_0*(P*dP_ncs_dtau + P_ncs*dP_dtau)
+ else
+ dot_gamma_tw(i) = 0.0_pReal
+ if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw(i) = 0.0_pReal
+ end if
+ end do
+
+ else isFCC
+ do i = 1, prm%sum_N_tw
+ error stop 'not implemented'
+ tau = math_tensordot(Mp,prm%P_tw(1:3,1:3,i))
+ if (tau > tol_math_check) then
+ dot_gamma_tw(i) = 0.0_pReal
+ if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw(i) = 0.0_pReal
+ else
+ dot_gamma_tw(i) = 0.0_pReal
+ if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw(i) = 0.0_pReal
+ end if
+ end do
+ end if isFCC
end associate
- if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw = ddot_gamma_dtau
-
end subroutine kinetics_tw
@@ -1029,47 +1022,53 @@ pure subroutine kinetics_tr(Mp,T,dot_gamma_sl,ph,en,&
real(pReal), dimension(param(ph)%sum_N_tr), optional, intent(out) :: &
ddot_gamma_dtau_tr
- real, dimension(param(ph)%sum_N_tr) :: &
- tau, &
- Ndot0, &
- stressRatio_s, &
- ddot_gamma_dtau
- integer :: i,s1,s2
+ real :: &
+ tau, tau_r, &
+ dot_N_0, &
+ x0, V, &
+ Gamma, &
+ mu, nu, &
+ P_ncs, dP_ncs_dtau, &
+ P, dP_dtau
+ integer, dimension(2) :: &
+ s
+ integer :: i
associate(prm => param(ph), stt => state(ph), dst => dependentState(ph))
+ mu = elastic_mu(ph,en)
+ nu = elastic_nu(ph,en)
+ Gamma = prm%Gamma_sf(1) + prm%Gamma_sf(2) * (T-prm%T_ref)
+
do i = 1, prm%sum_N_tr
- tau(i) = math_tensordot(Mp,prm%P_tr(1:3,1:3,i))
- isFCC: if (prm%fccTwinTransNucleation) then
- s1=prm%fcc_twinNucleationSlipPair(1,i)
- s2=prm%fcc_twinNucleationSlipPair(2,i)
- if (tau(i) < dst%tau_r_tr(i,en)) then ! ToDo: correct?
- Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+&
- abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/&
- (prm%L_tr*prm%b_sl(i))*&
- (1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tr(i,en)-tau(i))))
- else
- Ndot0=0.0_pReal
- end if
- else isFCC
- Ndot0=prm%dot_N_0_tr(i)
- end if isFCC
+ tau = math_tensordot(Mp,prm%P_tr(1:3,1:3,i))
+ x0 = mu*prm%b_tr(i)**2*(2.0_pReal+nu)/(Gamma*8.0_pReal*PI*(1.0_pReal-nu)) ! ToDo: In the paper, the Burgers vector for slip is used
+ tau_r = mu*prm%b_tr(i)/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(PI/3.0_pReal)/x0) ! ToDo: In the paper, the Burgers vector for slip is used
+
+ if (tau > tol_math_check .and. tau < tau_r) then
+ P = exp(-(dst%tau_hat_tr(i,en)/tau)**prm%s(i))
+ dP_dTau = prm%s(i) * (dst%tau_hat_tr(i,en)/tau)**prm%s(i)/tau * P
+
+ s = prm%fcc_twinNucleationSlipPair(1:2,i)
+ dot_N_0 = sum(abs(dot_gamma_sl(s(2:1:-1)))*(stt%rho_mob(s,en)+stt%rho_dip(s,en))) &
+ / (prm%L_tr*prm%b_sl(i))
+
+ P_ncs = 1.0_pReal-exp(-prm%V_cs/(K_B*T)*(tau_r-tau))
+ dP_ncs_dtau = prm%V_cs / (K_B * T) * (P_ncs - 1.0_pReal)
+
+ V = PI/4.0_pReal*dst%Lambda_tr(i,en)**2*prm%t_tr(i)
+ dot_gamma_tr(i) = V*dot_N_0*P_ncs*P
+ if (present(ddot_gamma_dtau_tr)) &
+ ddot_gamma_dtau_tr(i) = V*dot_N_0*(P*dP_ncs_dtau + P_ncs*dP_dtau)
+ else
+ dot_gamma_tr(i) = 0.0_pReal
+ if (present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr(i) = 0.0_pReal
+ end if
end do
- significantStress: where(tau > tol_math_check)
- StressRatio_s = (dst%tau_hat_tr(:,en)/tau)**prm%s
- dot_gamma_tr = dst%V_tr(:,en) * Ndot0*exp(-StressRatio_s)
- ddot_gamma_dtau = (dot_gamma_tr*prm%s/tau)*StressRatio_s
- else where significantStress
- dot_gamma_tr = 0.0_pReal
- ddot_gamma_dtau = 0.0_pReal
- end where significantStress
-
end associate
- if (present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr = ddot_gamma_dtau
-
end subroutine kinetics_tr
end submodule dislotwin
diff --git a/src/phase_mechanical_plastic_nonlocal.f90 b/src/phase_mechanical_plastic_nonlocal.f90
index 7118055fe..1715af2d9 100644
--- a/src/phase_mechanical_plastic_nonlocal.f90
+++ b/src/phase_mechanical_plastic_nonlocal.f90
@@ -203,7 +203,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
print'(/,a,i0)', ' # phases: ',Ninstances; flush(IO_STDOUT)
print'(/,1x,a)', 'C. Reuber et al., Acta Materialia 71:333–348, 2014'
- print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
+ print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2014.03.012'
print'(/,1x,a)', 'C. Kords, Dissertation RWTH Aachen, 2014'
print'( 1x,a)', 'http://publications.rwth-aachen.de/record/229993'
@@ -1570,7 +1570,6 @@ subroutine stateInit(ini,phase,Nentries)
upto, &
s
real(pReal), dimension(2) :: &
- noise, &
rnd
real(pReal) :: &
meanDensity, &
diff --git a/src/polynomials.f90 b/src/polynomials.f90
new file mode 100644
index 000000000..49a46e2e4
--- /dev/null
+++ b/src/polynomials.f90
@@ -0,0 +1,179 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, KU Leuven
+!> @brief Polynomial representation for variable data
+!--------------------------------------------------------------------------------------------------
+module polynomials
+ use prec
+ use IO
+ use YAML_parse
+ use YAML_types
+
+ implicit none
+ private
+
+ type, public :: tPolynomial
+ real(pReal), dimension(:), allocatable :: coef
+ real(pReal) :: x_ref
+ contains
+ procedure, public :: at => eval
+ procedure, public :: der1_at => eval_der1
+ end type tPolynomial
+
+ interface polynomial
+ module procedure polynomial_from_dict
+ module procedure polynomial_from_coef
+ end interface polynomial
+
+ public :: &
+ polynomial, &
+ polynomials_init
+
+contains
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Run self-test.
+!--------------------------------------------------------------------------------------------------
+subroutine polynomials_init()
+
+ print'(/,1x,a)', '<<<+- polynomials init -+>>>'; flush(IO_STDOUT)
+
+ call selfTest()
+
+end subroutine polynomials_init
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Initialize a Polynomial from Coefficients.
+!--------------------------------------------------------------------------------------------------
+function polynomial_from_coef(coef,x_ref) result(p)
+
+ real(pReal), dimension(:), intent(in) :: coef
+ real(pReal), intent(in) :: x_ref
+ type(tPolynomial) :: p
+
+
+ allocate(p%coef(0:size(coef)-1),source=coef) ! should be zero based
+ p%x_ref = x_ref
+
+end function polynomial_from_coef
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Initialize a Polynomial from a Dictionary with Coefficients.
+!--------------------------------------------------------------------------------------------------
+function polynomial_from_dict(dict,y,x) result(p)
+
+ type(tDict), intent(in) :: dict
+ character(len=*), intent(in) :: y, x
+ type(tPolynomial) :: p
+
+ real(pReal), dimension(:), allocatable :: coef
+ real(pReal) :: x_ref
+
+
+ allocate(coef(1),source=dict%get_asFloat(y))
+
+ if (dict%contains(y//','//x)) then
+ x_ref = dict%get_asFloat(x//'_ref')
+ coef = [coef,dict%get_asFloat(y//','//x)]
+ if (dict%contains(y//','//x//'^2')) then
+ coef = [coef,dict%get_asFloat(y//','//x//'^2')]
+ end if
+ else
+ x_ref = huge(0.0_pReal) ! Simplify debugging
+ end if
+
+ p = Polynomial(coef,x_ref)
+
+end function polynomial_from_dict
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Evaluate a Polynomial.
+!--------------------------------------------------------------------------------------------------
+pure function eval(self,x) result(y)
+
+ class(tPolynomial), intent(in) :: self
+ real(pReal), intent(in) :: x
+ real(pReal) :: y
+
+ integer :: i
+
+
+ y = self%coef(0)
+ do i = 1, ubound(self%coef,1)
+ y = y + self%coef(i) * (x-self%x_ref)**i
+ enddo
+
+end function eval
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Evaluate a first derivative of Polynomial.
+!--------------------------------------------------------------------------------------------------
+pure function eval_der1(self,x) result(y)
+
+ class(tPolynomial), intent(in) :: self
+ real(pReal), intent(in) :: x
+ real(pReal) :: y
+
+ integer :: i
+
+
+ y = 0.0_pReal
+ do i = 1, ubound(self%coef,1)
+ y = y + real(i,pReal)*self%coef(i) * (x-self%x_ref)**(i-1)
+ enddo
+
+end function eval_der1
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Check correctness of polynomical functionality.
+!--------------------------------------------------------------------------------------------------
+subroutine selfTest
+
+ type(tPolynomial) :: p1, p2
+ real(pReal), dimension(3) :: coef
+ real(pReal) :: x_ref, x
+ class(tNode), pointer :: dict
+ character(len=pStringLen), dimension(3) :: coef_s
+ character(len=pStringLen) :: x_ref_s, x_s, YAML_s
+
+ call random_number(coef)
+ call random_number(x_ref)
+ call random_number(x)
+
+ coef = coef*10_pReal -0.5_pReal
+ x_ref = x_ref*10_pReal -0.5_pReal
+ x = x*10_pReal -0.5_pReal
+
+ p1 = polynomial(coef,x_ref)
+ if (dNeq(p1%at(x_ref),coef(1))) error stop 'polynomial: @ref'
+
+ write(coef_s(1),*) coef(1)
+ write(coef_s(2),*) coef(2)
+ write(coef_s(3),*) coef(3)
+ write(x_ref_s,*) x_ref
+ write(x_s,*) x
+ YAML_s = 'C: '//trim(adjustl(coef_s(1)))//IO_EOL//&
+ 'C,T: '//trim(adjustl(coef_s(2)))//IO_EOL//&
+ 'C,T^2: '//trim(adjustl(coef_s(3)))//IO_EOL//&
+ 'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
+ Dict => YAML_parse_str(trim(YAML_s))
+ p2 = polynomial(dict%asDict(),'C','T')
+ if (dNeq(p1%at(x),p2%at(x),1.0e-12_pReal)) error stop 'polynomials: init'
+
+ p1 = polynomial(coef*[0.0_pReal,1.0_pReal,0.0_pReal],x_ref)
+ if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal)) error stop 'polynomials: eval(odd)'
+ if (dNeq(p1%der1_at(x),p1%der1_at(5.0_pReal*x),1.0e-10_pReal)) error stop 'polynomials: eval_der(odd)'
+
+ p1 = polynomial(coef*[0.0_pReal,0.0_pReal,1.0_pReal],x_ref)
+ if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval(even)'
+ if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(even)'
+
+
+end subroutine selfTest
+
+end module polynomials
diff --git a/src/prec.f90 b/src/prec.f90
index 843033219..8de82fee8 100644
--- a/src/prec.f90
+++ b/src/prec.f90
@@ -10,6 +10,11 @@ module prec
use, intrinsic :: IEEE_arithmetic
use, intrinsic :: ISO_C_binding
+#ifdef PETSC
+#include
+ use PETScSys
+#endif
+
implicit none
public
@@ -17,13 +22,12 @@ module prec
integer, parameter :: pReal = IEEE_selected_real_kind(15,307) !< number with 15 significant digits, up to 1e+-307 (typically 64 bit)
integer, parameter :: pI32 = selected_int_kind(9) !< number with at least up to +-1e9 (typically 32 bit)
integer, parameter :: pI64 = selected_int_kind(18) !< number with at least up to +-1e18 (typically 64 bit)
-#if(INT==8)
- integer, parameter :: pInt = pI64
-#else
- integer, parameter :: pInt = pI32
+#ifdef PETSC
+ PetscInt, private :: dummy
+ integer, parameter :: pPETSCINT = kind(dummy)
#endif
- integer, parameter :: pStringLen = 256 !< default string length
- integer, parameter :: pPathLen = 4096 !< maximum length of a path name on linux
+ integer, parameter :: pSTRINGLEN = 256 !< default string length
+ integer, parameter :: pPATHLEN = 4096 !< maximum length of a path name on linux
real(pReal), parameter :: tol_math_check = 1.0e-8_pReal !< tolerance for internal math self-checks (rotation)
@@ -268,7 +272,7 @@ subroutine selfTest
integer, allocatable, dimension(:) :: realloc_lhs_test
real(pReal), dimension(1) :: f
- integer(pInt), dimension(1) :: i
+ integer(pI64), dimension(1) :: i
real(pReal), dimension(2) :: r
@@ -289,11 +293,11 @@ subroutine selfTest
f = real(prec_bytesToC_DOUBLE(int([0,0,0,-32,+119,+65,+115,65],C_SIGNED_CHAR)),pReal)
if (dNeq(f(1),20191102.0_pReal,0.0_pReal)) error stop 'prec_bytesToC_DOUBLE'
- i = int(prec_bytesToC_INT32_T(int([+126,+23,+52,+1],C_SIGNED_CHAR)),pInt)
- if (i(1) /= 20191102_pInt) error stop 'prec_bytesToC_INT32_T'
+ i = int(prec_bytesToC_INT32_T(int([+126,+23,+52,+1],C_SIGNED_CHAR)),pI64)
+ if (i(1) /= 20191102_pI64) error stop 'prec_bytesToC_INT32_T'
- i = int(prec_bytesToC_INT64_T(int([+126,+23,+52,+1,0,0,0,0],C_SIGNED_CHAR)),pInt)
- if (i(1) /= 20191102_pInt) error stop 'prec_bytesToC_INT64_T'
+ i = int(prec_bytesToC_INT64_T(int([+126,+23,+52,+1,0,0,0,0],C_SIGNED_CHAR)),pI64)
+ if (i(1) /= 20191102_pI64) error stop 'prec_bytesToC_INT64_T'
end subroutine selfTest
diff --git a/src/quit.f90 b/src/quit.f90
index 6361ff783..3c5f5e6f2 100644
--- a/src/quit.f90
+++ b/src/quit.f90
@@ -15,20 +15,23 @@ subroutine quit(stop_id)
implicit none
integer, intent(in) :: stop_id
integer, dimension(8) :: dateAndTime
- integer :: error
- PetscErrorCode :: ierr = 0
+ integer :: err_HDF5
+ integer(MPI_INTEGER_KIND) :: err_MPI
+ PetscErrorCode :: err_PETSc
- call h5open_f(error)
- if (error /= 0) write(6,'(a,i5)') ' Error in h5open_f ',error ! prevents error if not opened yet
- call h5close_f(error)
- if (error /= 0) write(6,'(a,i5)') ' Error in h5close_f ',error
+ call h5open_f(err_HDF5)
+ if (err_HDF5 /= 0_MPI_INTEGER_KIND) write(6,'(a,i5)') ' Error in h5open_f ',err_HDF5 ! prevents error if not opened yet
+ call h5close_f(err_HDF5)
+ if (err_HDF5 /= 0_MPI_INTEGER_KIND) write(6,'(a,i5)') ' Error in h5close_f ',err_HDF5
- call PetscFinalize(ierr)
- CHKERRQ(ierr)
+ call PetscFinalize(err_PETSc)
+ CHKERRQ(err_PETSc)
#ifdef _OPENMP
- call MPI_finalize(error)
- if (error /= 0) write(6,'(a,i5)') ' Error in MPI_finalize',error
+ call MPI_finalize(err_MPI)
+ if (err_MPI /= 0_MPI_INTEGER_KIND) write(6,'(a,i5)') ' Error in MPI_finalize',err_MPI
+#else
+ err_MPI = 0_MPI_INTEGER_KIND
#endif
call date_and_time(values = dateAndTime)
@@ -40,7 +43,10 @@ subroutine quit(stop_id)
dateAndTime(6),':',&
dateAndTime(7)
- if (stop_id == 0 .and. ierr == 0 .and. error == 0) stop 0 ! normal termination
+ if (stop_id == 0 .and. &
+ err_HDF5 == 0 .and. &
+ err_MPI == 0_MPI_INTEGER_KIND .and. &
+ err_PETSC == 0) stop 0 ! normal termination
stop 1 ! error (message from IO_error)
end subroutine quit
diff --git a/src/results.f90 b/src/results.f90
index 7c2346095..dc77d5a7f 100644
--- a/src/results.f90
+++ b/src/results.f90
@@ -497,16 +497,17 @@ subroutine results_mapping_phase(ID,entry,label)
integer, dimension(:,:), intent(in) :: entry !< phase entry at (co,ce)
character(len=*), dimension(:), intent(in) :: label !< label of each phase section
- integer, dimension(size(entry,1),size(entry,2)) :: &
+ integer(pI64), dimension(size(entry,1),size(entry,2)) :: &
entryGlobal
- integer, dimension(size(label),0:worldsize-1) :: entryOffset !< offset in entry counting per process
- integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
+ integer(pI64), dimension(size(label),0:worldsize-1) :: entryOffset !< offset in entry counting per process
+ integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
integer(HSIZE_T), dimension(2) :: &
myShape, & !< shape of the dataset (this process)
myOffset, &
totalShape !< shape of the dataset (all processes)
integer(HID_T) :: &
+ pI64_t, & !< HDF5 type for pI64 (8 bit integer)
loc_id, & !< identifier of group in file
dtype_id, & !< identifier of compound data type
label_id, & !< identifier of label (string) in compound data type
@@ -518,7 +519,8 @@ subroutine results_mapping_phase(ID,entry,label)
dt_id
integer(SIZE_T) :: type_size_string, type_size_int
- integer :: hdferr, ierr, ce, co
+ integer :: hdferr, ce, co
+ integer(MPI_INTEGER_KIND) :: err_MPI
writeSize = 0
@@ -528,28 +530,28 @@ subroutine results_mapping_phase(ID,entry,label)
if(hdferr < 0) error stop 'HDF5 error'
#ifndef PETSC
- entryGlobal = entry -1 ! 0-based
+ entryGlobal = int(entry -1,pI64) ! 0-based
#else
!--------------------------------------------------------------------------------------------------
! MPI settings and communication
call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr) ! get output at each process
- if(ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get output at each process
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
- entryOffset = 0
+ entryOffset = 0_pI64
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
- entryOffset(ID(co,ce),worldrank) = entryOffset(ID(co,ce),worldrank) +1
+ entryOffset(ID(co,ce),worldrank) = entryOffset(ID(co,ce),worldrank) +1_pI64
end do
end do
- call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
- if(ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INTEGER8,MPI_SUM,MPI_COMM_WORLD,err_MPI)! get offset at each process
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
- entryGlobal(co,ce) = entry(co,ce) -1 + entryOffset(ID(co,ce),worldrank)
+ entryGlobal(co,ce) = int(entry(co,ce),pI64) -1_pI64 + entryOffset(ID(co,ce),worldrank)
end do
end do
#endif
@@ -567,14 +569,15 @@ subroutine results_mapping_phase(ID,entry,label)
call h5tget_size_f(dt_id, type_size_string, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, hdferr)
+ pI64_t = h5kind_to_type(kind(entryGlobal),H5_INTEGER_KIND)
+ call h5tget_size_f(pI64_t, type_size_int, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tinsert_f(dtype_id, 'label', 0_SIZE_T, dt_id,hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call h5tinsert_f(dtype_id, 'entry', type_size_string, H5T_NATIVE_INTEGER, hdferr)
+ call h5tinsert_f(dtype_id, 'entry', type_size_string, pI64_t, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
!--------------------------------------------------------------------------------------------------
@@ -586,7 +589,7 @@ subroutine results_mapping_phase(ID,entry,label)
call h5tcreate_f(H5T_COMPOUND_F, type_size_int, entry_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
+ call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, pI64_t, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tclose_f(dt_id, hdferr)
@@ -650,16 +653,17 @@ subroutine results_mapping_homogenization(ID,entry,label)
integer, dimension(:), intent(in) :: entry !< homogenization entry at (ce)
character(len=*), dimension(:), intent(in) :: label !< label of each homogenization section
- integer, dimension(size(entry,1)) :: &
+ integer(pI64), dimension(size(entry,1)) :: &
entryGlobal
- integer, dimension(size(label),0:worldsize-1) :: entryOffset !< offset in entry counting per process
- integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
+ integer(pI64), dimension(size(label),0:worldsize-1) :: entryOffset !< offset in entry counting per process
+ integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
integer(HSIZE_T), dimension(1) :: &
myShape, & !< shape of the dataset (this process)
myOffset, &
totalShape !< shape of the dataset (all processes)
integer(HID_T) :: &
+ pI64_t, & !< HDF5 type for pI64 (8 bit integer)
loc_id, & !< identifier of group in file
dtype_id, & !< identifier of compound data type
label_id, & !< identifier of label (string) in compound data type
@@ -671,7 +675,8 @@ subroutine results_mapping_homogenization(ID,entry,label)
dt_id
integer(SIZE_T) :: type_size_string, type_size_int
- integer :: hdferr, ierr, ce
+ integer :: hdferr, ce
+ integer(MPI_INTEGER_KIND) :: err_MPI
writeSize = 0
@@ -681,25 +686,25 @@ subroutine results_mapping_homogenization(ID,entry,label)
if(hdferr < 0) error stop 'HDF5 error'
#ifndef PETSC
- entryGlobal = entry -1 ! 0-based
+ entryGlobal = int(entry -1,pI64) ! 0-based
#else
!--------------------------------------------------------------------------------------------------
! MPI settings and communication
call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr) ! get output at each process
- if(ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get output at each process
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
- entryOffset = 0
+ entryOffset = 0_pI64
do ce = 1, size(ID,1)
- entryOffset(ID(ce),worldrank) = entryOffset(ID(ce),worldrank) +1
+ entryOffset(ID(ce),worldrank) = entryOffset(ID(ce),worldrank) +1_pI64
end do
- call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
- if(ierr /= 0) error stop 'MPI error'
+ call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INTEGER8,MPI_SUM,MPI_COMM_WORLD,err_MPI)! get offset at each process
+ if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do ce = 1, size(ID,1)
- entryGlobal(ce) = entry(ce) -1 + entryOffset(ID(ce),worldrank)
+ entryGlobal(ce) = int(entry(ce),pI64) -1_pI64 + entryOffset(ID(ce),worldrank)
end do
#endif
@@ -716,14 +721,15 @@ subroutine results_mapping_homogenization(ID,entry,label)
call h5tget_size_f(dt_id, type_size_string, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, hdferr)
+ pI64_t = h5kind_to_type(kind(entryGlobal),H5_INTEGER_KIND)
+ call h5tget_size_f(pI64_t, type_size_int, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tinsert_f(dtype_id, 'label', 0_SIZE_T, dt_id,hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call h5tinsert_f(dtype_id, 'entry', type_size_string, H5T_NATIVE_INTEGER, hdferr)
+ call h5tinsert_f(dtype_id, 'entry', type_size_string, pI64_t, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
!--------------------------------------------------------------------------------------------------
@@ -735,7 +741,7 @@ subroutine results_mapping_homogenization(ID,entry,label)
call h5tcreate_f(H5T_COMPOUND_F, type_size_int, entry_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
- call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
+ call h5tinsert_f(entry_id, 'entry', 0_SIZE_T, pI64_t, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tclose_f(dt_id, hdferr)
diff --git a/src/rotations.f90 b/src/rotations.f90
index b4728e38b..b73fbe8da 100644
--- a/src/rotations.f90
+++ b/src/rotations.f90
@@ -270,7 +270,7 @@ pure elemental subroutine standardize(self)
class(rotation), intent(inout) :: self
- if (self%q(1) < 0.0_pReal) self%q = - self%q
+ if (sign(1.0_pReal,self%q(1)) < 0.0_pReal) self%q = - self%q
end subroutine standardize
@@ -450,7 +450,7 @@ pure function qu2om(qu) result(om)
om(3,2) = 2.0_pReal*(qu(4)*qu(3)+qu(1)*qu(2))
om(1,3) = 2.0_pReal*(qu(2)*qu(4)+qu(1)*qu(3))
- if (P < 0.0_pReal) om = transpose(om)
+ if (sign(1.0_pReal,P) < 0.0_pReal) om = transpose(om)
end function qu2om
@@ -480,7 +480,7 @@ pure function qu2eu(qu) result(eu)
atan2( 2.0_pReal*chi, q03-q12 ), &
atan2(( P*qu(1)*qu(3)+qu(2)*qu(4))*chi, (-P*qu(1)*qu(2)+qu(3)*qu(4))*chi )]
endif degenerated
- where(eu<0.0_pReal) eu = mod(eu+2.0_pReal*PI,[2.0_pReal*PI,PI,2.0_pReal*PI])
+ where(sign(1.0_pReal,eu)<0.0_pReal) eu = mod(eu+2.0_pReal*PI,[2.0_pReal*PI,PI,2.0_pReal*PI])
end function qu2eu
@@ -602,7 +602,7 @@ pure function om2qu(om) result(qu)
qu = [ (om(2,1) - om(1,2)) /s,(om(1,3) + om(3,1)) / s,(om(2,3) + om(3,2)) / s,0.25_pReal * s]
endif
endif
- if(qu(1)<0._pReal) qu =-1.0_pReal * qu
+ if(sign(1.0_pReal,qu(1))<0.0_pReal) qu =-1.0_pReal * qu
qu = qu*[1.0_pReal,P,P,P]
end function om2qu
@@ -628,7 +628,7 @@ pure function om2eu(om) result(eu)
eu = [atan2(om(1,2),om(1,1)), 0.5_pReal*PI*(1.0_pReal-om(3,3)),0.0_pReal ]
end if
where(abs(eu) < 1.e-8_pReal) eu = 0.0_pReal
- where(eu<0.0_pReal) eu = mod(eu+2.0_pReal*PI,[2.0_pReal*PI,PI,2.0_pReal*PI])
+ where(sign(1.0_pReal,eu)<0.0_pReal) eu = mod(eu+2.0_pReal*PI,[2.0_pReal*PI,PI,2.0_pReal*PI])
end function om2eu
@@ -735,7 +735,7 @@ pure function eu2qu(eu) result(qu)
-P*sPhi*cos(ee(1)-ee(3)), &
-P*sPhi*sin(ee(1)-ee(3)), &
-P*cPhi*sin(ee(1)+ee(3))]
- if(qu(1) < 0.0_pReal) qu = qu * (-1.0_pReal)
+ if(sign(1.0_pReal,qu(1)) < 0.0_pReal) qu = qu * (-1.0_pReal)
end function eu2qu
@@ -792,7 +792,7 @@ pure function eu2ax(eu) result(ax)
else
ax(1:3) = -P/tau * [ t*cos(delta), t*sin(delta), sin(sigma) ] ! passive axis-angle pair so a minus sign in front
ax(4) = alpha
- if (alpha < 0.0_pReal) ax = -ax ! ensure alpha is positive
+ if (sign(1.0_pReal,alpha) < 0.0_pReal) ax = -ax ! ensure alpha is positive
end if
end function eu2ax