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merged and added correction to FreeSurface.config example

This commit is contained in:
Philip Eisenlohr 2019-02-26 13:56:49 -05:00
parent cb9543dff7 4b5d1cfcfd
commit cfb2770b93
120 changed files with 13029 additions and 12310 deletions
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98
.gitlab-ci.yml
View File

@ -7,9 +7,9 @@ stages:
- compilePETScGNU
- prepareSpectral
- spectral
- compileMarc2018_1
- compileMarc
- marc
- compileAbaqus2017
- compileAbaqus
- example
- performance
- createPackage
@ -51,39 +51,37 @@ variables:
# Names of module files to load
# ===============================================================================================
# ++++++++++++ Compiler ++++++++++++++++++++++++++++++++++++++++++++++
IntelCompiler16_0: "Compiler/Intel/16.0 Libraries/IMKL/2016"
IntelCompiler16_4: "Compiler/Intel/16.4 Libraries/IMKL/2016-4"
IntelCompiler17_0: "Compiler/Intel/17.0 Libraries/IMKL/2017"
IntelCompiler18_1: "Compiler/Intel/18.1 Libraries/IMKL/2018"
GNUCompiler7_3: "Compiler/GNU/7.3"
IntelCompiler16_4: "Compiler/Intel/16.4 Libraries/IMKL/2016"
IntelCompiler17_8: "Compiler/Intel/17.8 Libraries/IMKL/2017"
IntelCompiler18_4: "Compiler/Intel/18.4 Libraries/IMKL/2018"
GNUCompiler8_2: "Compiler/GNU/8.2"
# ------------ Defaults ----------------------------------------------
IntelCompiler: "$IntelCompiler18_1"
GNUCompiler: "$GNUCompiler7_3"
IntelCompiler: "$IntelCompiler18_4"
GNUCompiler: "$GNUCompiler8_2"
# ++++++++++++ MPI +++++++++++++++++++++++++++++++++++++++++++++++++++
MPICH3_2Intel18_1: "MPI/Intel/18.1/MPICH/3.2.1"
MPICH3_2GNU7_3: "MPI/GNU/7.3/MPICH/3.2.1"
IMPI2018Intel18_4: "MPI/Intel/18.4/IntelMPI/2018"
MPICH3_3GNU8_2: "MPI/GNU/8.2/MPICH/3.3"
# ------------ Defaults ----------------------------------------------
MPICH_Intel: "$MPICH3_2Intel18_1"
MPICH_GNU: "$MPICH3_2GNU7_3"
MPICH_Intel: "$IMPI2018Intel18_4"
MPICH_GNU: "$MPICH3_3GNU8_2"
# ++++++++++++ PETSc +++++++++++++++++++++++++++++++++++++++++++++++++
PETSc3_10_0MPICH3_2Intel18_1: "Libraries/PETSc/3.10.0/Intel-18.1-MPICH-3.2.1"
PETSc3_10_0MPICH3_2GNU7_3: "Libraries/PETSc/3.10.0/GNU-7.3-MPICH-3.2.1"
PETSc3_10_3IMPI2018Intel18_4: "Libraries/PETSc/3.10.3/Intel-18.4-IntelMPI-2018"
PETSc3_10_3MPICH3_3GNU8_2: "Libraries/PETSc/3.10.3/GNU-8.2-MPICH-3.3"
# ------------ Defaults ----------------------------------------------
PETSc_MPICH_Intel: "$PETSc3_10_0MPICH3_2Intel18_1"
PETSc_MPICH_GNU: "$PETSc3_10_0MPICH3_2GNU7_3"
PETSc_MPICH_Intel: "$PETSc3_10_3IMPI2018Intel18_4"
PETSc_MPICH_GNU: "$PETSc3_10_3MPICH3_3GNU8_2"
# ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++
Abaqus2017: "FEM/Abaqus/2017"
Abaqus2019: "FEM/Abaqus/2019"
MSC2018_1: "FEM/MSC/2018.1"
MSC2017: "FEM/MSC/2017"
# ------------ Defaults ----------------------------------------------
Abaqus: "$Abaqus2017"
Abaqus: "$Abaqus2019"
MSC: "$MSC2018_1"
IntelMarc: "$IntelCompiler17_0"
IntelMarc: "$IntelCompiler17_8"
IntelAbaqus: "$IntelCompiler16_4"
# ++++++++++++ Documentation +++++++++++++++++++++++++++++++++++++++++
Doxygen1_8_13: "Documentation/Doxygen/1.8.13"
Doxygen1_8_15: "Documentation/Doxygen/1.8.15"
# ------------ Defaults ----------------------------------------------
Doxygen: "$Doxygen1_8_13"
Doxygen: "$Doxygen1_8_15"
###################################################################################################
@ -158,6 +156,13 @@ Post_AverageDown:
- master
- release
Post_ASCIItable:
stage: postprocessing
script: ASCIItable/test.py
except:
- master
- release
Post_General:
stage: postprocessing
script: PostProcessing/test.py
@ -202,7 +207,9 @@ Post_ParaviewRelated:
Post_OrientationConversion:
stage: postprocessing
script: OrientationConversion/test.py
script:
- OrientationConversion/test.py
- OrientationConversion/test2.py
except:
- master
- release
@ -383,9 +390,9 @@ TextureComponents:
###################################################################################################
Marc_compileIfort2018_1:
stage: compileMarc2018_1
stage: compileMarc
script:
- module load $IntelCompiler17_0 $MSC2018_1
- module load $IntelMarc $MSC
- Marc_compileIfort/test.py -m 2018.1
except:
- master
@ -430,11 +437,11 @@ J2_plasticBehavior:
- release
###################################################################################################
Abaqus_compile2017:
stage: compileAbaqus2017
Abaqus_compile:
stage: compileAbaqus
script:
- module load $IntelCompiler16_4 $Abaqus2017
- Abaqus_compileIfort/test.py -a 2017
- module load $IntelAbaqus $Abaqus
- Abaqus_compileIfort/test.py
except:
- master
- release
@ -477,24 +484,40 @@ AbaqusStd:
script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
- $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT abaqus
only:
- development
except:
- master
- release
Marc:
stage: createDocumentation
script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
- $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT marc
only:
- development
except:
- master
- release
Spectral:
stage: createDocumentation
script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
- $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT spectral
only:
- development
except:
- master
- release
Processing:
stage: createDocumentation
script:
- cd $DAMASKROOT/processing/pre
- rm abq_addUserOutput.py marc_addUserOutput.py
- $DAMASKROOT/PRIVATE/documenting/scriptHelpToWiki.py --debug *.py
- cd $DAMASKROOT/processing/post
- rm marc_to_vtk.py vtk2ang.py
- $DAMASKROOT/PRIVATE/documenting/scriptHelpToWiki.py --debug *.py
except:
- master
- release
##################################################################################################
backupData:
@ -503,11 +526,10 @@ backupData:
- cd $TESTROOT/performance # location of new runtime results
- git commit -am"${CI_PIPELINE_ID}_${CI_COMMIT_SHA}"
- mkdir $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
- cp $TESTROOT/performance/time.txt $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
- mv $TESTROOT/performance/time.png $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
- cp $TESTROOT/performance/memory.txt $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
- mv $TESTROOT/performance/memory.png $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
- mv $DAMASKROOT/PRIVATE/documenting/DAMASK_* $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
- mv $DAMASKROOT/processing $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
only:
- development

27
CMakeLists.txt
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@ -445,6 +445,33 @@ elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
# Additional options
# -fdefault-integer-8: Use it to set precision to 8 bytes for integer, don't use it for the standard case of pInt=4 (there is no -fdefault-integer-4)
###################################################################################################
# PGI Compiler
###################################################################################################
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0" )
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O3")
endif ()
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
# preprocessor
set (STANDARD_CHECK "-Mallocatable=03")
#------------------------------------------------------------------------------------------------
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Includes debugging information in the object module; sets the optimization level to zero unless a -⁠O option is present on the command line
else ()
message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
endif ()

2
CONFIG
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@ -8,6 +8,6 @@ set DAMASK_NUM_THREADS = 4
set MSC_ROOT = /opt/msc
set MARC_VERSION = 2018.1
set ABAQUS_VERSION = 2017
set ABAQUS_VERSION = 2019
set DAMASK_HDF5 = OFF

2
PRIVATE

@ -1 +1 @@
Subproject commit beb9682fff7d4d6c65aba12ffd04c7441dc6ba6b
Subproject commit def4081e837539dba7c4760abbb340553be66d3c

1
README
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@ -10,3 +10,4 @@ Germany
Email: DAMASK@mpie.de
https://damask.mpie.de
https://magit1.mpie.de

2
VERSION
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@ -1 +1 @@
v2.0.2-1614-g8764c615
v2.0.2-1961-g07eff8eb

1
examples/ConfigFiles/Crystallite_All.config
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@ -3,7 +3,6 @@
(output) texture
(output) volume
(output) orientation # quaternion
(output) eulerangles # orientation as Bunge triple in degree
(output) grainrotation # deviation from initial orientation as axis (1-3) and angle in degree (4) in crystal reference coordinates
(output) f # deformation gradient tensor
(output) fe # elastic deformation gradient tensor

14
examples/ConfigFiles/Phase_Isotropic_FreeSurface.config
View File

@ -13,13 +13,13 @@ plasticity isotropic
(output) strainrate
lattice_structure isotropic
c11 110.9e9
c11 10e9
c12 0.0
taylorfactor 3
tau0 31e6
gdot0 0.001
n 20
h0 75e6
tausat 63e6
w0 2.25
tau0 0.3e6
tausat 0.6e6
h0 1e6
n 5
m 3
a 2
atol_resistance 1

1
examples/SpectralMethod/Polycrystal/material.config
View File

@ -13,7 +13,6 @@ mech none
(output) texture
(output) volume
(output) orientation # quaternion
(output) eulerangles # orientation as Bunge triple
(output) grainrotation # deviation from initial orientation as axis (1-3) and angle in degree (4)
(output) f # deformation gradient tensor; synonyms: "defgrad"
(output) fe # elastic deformation gradient tensor

84
processing/misc/DREAM3D_toTable.py
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@ -1,84 +0,0 @@
#!/usr/bin/env python2.7
# -*- coding: UTF-8 no BOM -*-
import os,h5py
import numpy as np
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [dream3dfile[s]]', description = """
Convert DREAM3D file to ASCIItable. Works for 3D datasets, but, hey, its not called DREAM2D ;)
""", version = scriptID)
parser.add_option('-d','--data',
dest = 'data',
action = 'extend', metavar = '<string LIST>',
help = 'data to extract from DREAM3D file')
parser.add_option('-c','--container',
dest = 'container', metavar = 'string',
help = 'root container(group) in which data is stored [%default]')
parser.set_defaults(container="ImageDataContainer",
)
(options, filenames) = parser.parse_args()
if options.data is None:
parser.error('No data selected')
rootDir ='DataContainers/'+options.container
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: parser.error('no input file specified.')
for name in filenames:
try:
table = damask.ASCIItable(outname = os.path.splitext(name)[0]+'.txt',
buffered = False
)
except: continue
damask.util.report(scriptName,name)
inFile = h5py.File(name, 'r')
try:
grid = inFile[rootDir+'/_SIMPL_GEOMETRY/DIMENSIONS'][...]
except:
damask.util.croak('Group {} not found'.format(options.container))
table.close(dismiss = True)
continue
# --- read comments --------------------------------------------------------------------------------
coords = (np.mgrid[0:grid[2], 0:grid[1], 0: grid[0]]).reshape(3, -1).T
table.data = (np.fliplr(coords)*inFile[rootDir+'/_SIMPL_GEOMETRY/SPACING'][...] \
+ inFile[rootDir+'/_SIMPL_GEOMETRY/ORIGIN'][...] \
+ inFile[rootDir+'/_SIMPL_GEOMETRY/SPACING'][...]*0.5)
labels = ['1_pos','2_pos','3_pos']
for data in options.data:
try:
l = np.prod(inFile[rootDir+'/CellData/'+data].shape[3:])
labels+=['{}_{}'.format(i+1,data.replace(' ','')) for i in range(l)] if l >1 else [data.replace(' ','')]
except KeyError:
damask.util.croak('Data {} not found'.format(data))
pass
table.data = np.hstack((table.data,
inFile[rootDir+'/CellData/'+data][...].reshape(grid.prod(),l)))
# ------------------------------------------ assemble header ---------------------------------------
table.labels_clear()
table.labels_append(labels,reset = True)
table.head_write()
# ------------------------------------------ finalize output ---------------------------------------
table.data_writeArray()
table.close()

48
processing/misc/OIMgrainFile_toTable.py
View File

@ -1,48 +0,0 @@
#!/usr/bin/env python2.7
# -*- coding: UTF-8 no BOM -*-
import os,sys
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [file[s]]', description = """
Adds header to OIM grain file type 1 to make it accesible as ASCII table
""", version = scriptID)
(options, filenames) = parser.parse_args()
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name,
buffered = False,
labeled = False)
except: continue
damask.util.report(scriptName,name)
table.head_read()
data = []
while table.data_read():
data.append(table.data[0:9])
table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
table.labels_append(['1_euler','2_euler','3_euler','1_pos','2_pos','IQ','CI','Fit','GrainID'])
table.head_write()
for i in data:
table.data = i
table.data_write()
# --- output finalization --------------------------------------------------------------------------
table.close() # close ASCII table

15
processing/post/addAPS34IDEstrainCoords.py
View File

@ -14,20 +14,15 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Transform X,Y,Z,F APS BeamLine 34 coordinates to x,y,z APS strain coordinates.
""", version = scriptID)
parser.add_option('-f',
'--frame',
dest='frame',
metavar='string',
help='APS X,Y,Z coords')
parser.add_option('--depth',
dest='depth',
metavar='string',
help='depth')
parser.add_option('-f','--frame',dest='frame', metavar='string',
help='label of APS X,Y,Z coords')
parser.add_option('--depth', dest='depth', metavar='string',
help='depth')
(options,filenames) = parser.parse_args()

19
processing/post/addCalculation.py
View File

@ -18,7 +18,7 @@ def listify(x):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add or alter column(s) with derived values according to user-defined arithmetic operation between column(s).
Column labels are tagged by '#label#' in formulas. Use ';' for ',' in functions.
Numpy is available as 'np'.
@ -41,10 +41,7 @@ parser.add_option('-f','--formula',
parser.add_option('-c','--condition',
dest = 'condition', metavar='string',
help = 'condition to alter existing column data')
parser.set_defaults(condition = None,
)
help = 'condition to alter existing column data (optional)')
(options,filenames) = parser.parse_args()
@ -80,7 +77,7 @@ for name in filenames:
condition = options.condition # copy per file, since might be altered inline
breaker = False
for position,(all,marker,column) in enumerate(set(re.findall(r'#(([s]#)?(.+?))#',condition))): # find three groups
for position,(all,marker,column) in enumerate(set(re.findall(r'#(([s]#)?(.+?))#',condition))): # find three groups
idx = table.label_index(column)
dim = table.label_dimension(column)
if idx < 0 and column not in specials:
@ -89,15 +86,15 @@ for name in filenames:
else:
if column in specials:
replacement = 'specials["{}"]'.format(column)
elif dim == 1: # scalar input
elif dim == 1: # scalar input
replacement = '{}(table.data[{}])'.format({ '':'float',
's#':'str'}[marker],idx) # take float or string value of data column
elif dim > 1: # multidimensional input (vector, tensor, etc.)
replacement = 'np.array(table.data[{}:{}],dtype=float)'.format(idx,idx+dim) # use (flat) array representation
's#':'str'}[marker],idx) # take float or string value of data column
elif dim > 1: # multidimensional input (vector, tensor, etc.)
replacement = 'np.array(table.data[{}:{}],dtype=float)'.format(idx,idx+dim) # use (flat) array representation
condition = condition.replace('#'+all+'#',replacement)
if breaker: continue # found mistake in condition evaluation --> next file
if breaker: continue # found mistake in condition evaluation --> next file
# ------------------------------------------ build formulas ----------------------------------------

4
processing/post/addCauchy.py
View File

@ -13,8 +13,8 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
Add column(s) containing Cauchy stress based on given column(s) of deformation gradient and first Piola--Kirchhoff stress.
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column containing Cauchy stress based on deformation gradient and first Piola--Kirchhoff stress.
""", version = scriptID)

2
processing/post/addCompatibilityMismatch.py
View File

@ -209,7 +209,7 @@ def shapeMismatch(size,F,nodes,centres):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options file[s]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing the shape and volume mismatch resulting from given deformation gradient.
Operates on periodic three-dimensional x,y,z-ordered data sets.

9
processing/post/addCumulative.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add cumulative (sum of first to current row) values for given label(s).
""", version = scriptID)
@ -22,12 +22,9 @@ parser.add_option('-l','--label',
action = 'extend', metavar = '<string LIST>',
help = 'columns to cumulate')
parser.set_defaults(label = [],
)
(options,filenames) = parser.parse_args()
if len(options.label) == 0:
if options.label is None:
parser.error('no data column(s) specified.')
# --- loop over input files -------------------------------------------------------------------------

4
processing/post/addCurl.py
View File

@ -49,14 +49,14 @@ def curlFFT(geomdim,field):
curl_fourier = np.einsum(einsums[n],e,k_s,field_fourier)*TWOPIIMG
return np.fft.irfftn(curl_fourier,s=shapeFFT,axes=(0,1,2)).reshape([N,n])
return np.fft.irfftn(curl_fourier,axes=(0,1,2),s=shapeFFT).reshape([N,n])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [ASCIItable(s)]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing curl of requested column(s).
Operates on periodic ordered three-dimensional data sets
of vector and tensor fields.

4
processing/post/addDerivative.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
@ -34,7 +34,7 @@ def derivative(coordinates,what):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing numerical derivative of requested column(s) with respect to given coordinates.
""", version = scriptID)

2
processing/post/addDeterminant.py
View File

@ -20,7 +20,7 @@ def determinant(m):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing determinant of requested tensor column(s).
""", version = scriptID)

2
processing/post/addDeviator.py
View File

@ -23,7 +23,7 @@ def deviator(m,spherical = False):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(2)]', description = """
Add column(s) containing deviator of requested tensor column(s).
""", version = scriptID)

3
processing/post/addDisplacement.py
View File

@ -87,7 +87,7 @@ def displacementFluctFFT(F,grid,size,nodal=False,transformed=False):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [options] [ASCIItable(s)]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add displacments resulting from deformation gradient field.
Operates on periodic three-dimensional x,y,z-ordered data sets.
Outputs at cell centers or cell nodes (into separate file).
@ -111,7 +111,6 @@ parser.add_option('--nodal',
parser.set_defaults(defgrad = 'f',
pos = 'pos',
nodal = False,
)
(options,filenames) = parser.parse_args()

2
processing/post/addDivergence.py
View File

@ -45,7 +45,7 @@ def divFFT(geomdim,field):
div_fourier = np.einsum(einsums[n],k_s,field_fourier)*TWOPIIMG
return np.fft.irfftn(div_fourier,s=shapeFFT,axes=(0,1,2)).reshape([N,n//3])
return np.fft.irfftn(div_fourier,axes=(0,1,2),s=shapeFFT).reshape([N,n//3])
# --------------------------------------------------------------------

2
processing/post/addEhkl.py
View File

@ -30,7 +30,7 @@ def E_hkl(stiffness,vec): # stiffness = (c11,c12,c44)
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing directional stiffness based on given cubic stiffness values C11, C12, and C44 in consecutive columns.
""", version = scriptID)

2
processing/post/addEuclideanDistance.py
View File

@ -83,7 +83,7 @@ neighborhoods = {
])
}
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing Euclidean distance to grain structural features: boundaries, triple lines, and quadruple points.
""", version = scriptID)

7
processing/post/addGaussian.py
View File

@ -15,7 +15,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [ASCIItable(s)]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option [ASCIItable(s)]', description = """
Add column(s) containing Gaussian filtered values of requested column(s).
Operates on periodic and non-periodic ordered three-dimensional data sets.
For details see scipy.ndimage documentation.
@ -34,12 +34,12 @@ parser.add_option('-o','--order',
dest = 'order',
type = int,
metavar = 'int',
help = 'order of the filter')
help = 'order of the filter [%default]')
parser.add_option('--sigma',
dest = 'sigma',
type = float,
metavar = 'float',
help = 'standard deviation')
help = 'standard deviation [%default]')
parser.add_option('--periodic',
dest = 'periodic',
action = 'store_true',
@ -50,7 +50,6 @@ parser.add_option('--periodic',
parser.set_defaults(pos = 'pos',
order = 0,
sigma = 1,
periodic = False,
)
(options,filenames) = parser.parse_args()

4
processing/post/addGradient.py
View File

@ -45,14 +45,14 @@ def gradFFT(geomdim,field):
k_s = np.concatenate((ki[:,:,:,None],kj[:,:,:,None],kk[:,:,:,None]),axis = 3).astype('c16')
grad_fourier = np.einsum(einsums[n],field_fourier,k_s)*TWOPIIMG
return np.fft.irfftn(grad_fourier,s=shapeFFT,axes=(0,1,2)).reshape([N,3*n])
return np.fft.irfftn(grad_fourier,axes=(0,1,2),s=shapeFFT).reshape([N,3*n])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [ASCIItable(s)]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option [ASCIItable(s)]', description = """
Add column(s) containing gradient of requested column(s).
Operates on periodic ordered three-dimensional data sets
of vector and scalar fields.

176
processing/post/addGrainID.py
View File

@ -1,176 +0,0 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,copy
import numpy as np
import damask
from optparse import OptionParser
from scipy import spatial
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add grain index based on similiarity of crystal lattice orientation.
""", version = scriptID)
parser.add_option('-r',
'--radius',
dest = 'radius',
type = 'float', metavar = 'float',
help = 'search radius')
parser.add_option('-d',
'--disorientation',
dest = 'disorientation',
type = 'float', metavar = 'float',
help = 'disorientation threshold in degrees [%default]')
parser.add_option('-s',
'--symmetry',
dest = 'symmetry',
metavar = 'string',
help = 'crystal symmetry [%default]')
parser.add_option('-o',
'--orientation',
dest = 'quaternion',
metavar = 'string',
help = 'label of crystal orientation given as unit quaternion [%default]')
parser.add_option('-p',
'--pos', '--position',
dest = 'pos',
metavar = 'string',
help = 'label of coordinates [%default]')
parser.add_option('--quiet',
dest='verbose',
action = 'store_false',
help = 'hide status bar (useful when piping to file)')
parser.set_defaults(disorientation = 5,
verbose = True,
quaternion = 'orientation',
symmetry = 'cubic',
pos = 'pos',
)
(options, filenames) = parser.parse_args()
if options.radius is None:
parser.error('no radius specified.')
cos_disorientation = np.cos(np.radians(options.disorientation/2.)) # cos of half the disorientation angle
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False)
except: continue
damask.util.report(scriptName,name)
# ------------------------------------------ read header -------------------------------------------
table.head_read()
# ------------------------------------------ sanity checks -----------------------------------------
errors = []
remarks = []
if not 3 >= table.label_dimension(options.pos) >= 1:
errors.append('coordinates "{}" need to have one, two, or three dimensions.'.format(options.pos))
if not np.all(table.label_dimension(options.quaternion) == 4):
errors.append('input "{}" does not have dimension 4.'.format(options.quaternion))
else: column = table.label_index(options.quaternion)
if remarks != []: damask.util.croak(remarks)
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# ------------------------------------------ assemble header ---------------------------------------
table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
table.labels_append('grainID_{}@{:g}'.format(options.quaternion,options.disorientation)) # report orientation source and disorientation
table.head_write()
# ------------------------------------------ build KD tree -----------------------------------------
table.data_readArray(options.pos) # read position vectors
grainID = -np.ones(len(table.data),dtype=int)
Npoints = table.data.shape[0]
kdtree = spatial.KDTree(copy.deepcopy(table.data))
# ------------------------------------------ assign grain IDs --------------------------------------
orientations = [] # quaternions found for grain
memberCounts = [] # number of voxels in grain
p = 0 # point counter
g = 0 # grain counter
matchedID = -1
lastDistance = np.dot(kdtree.data[-1]-kdtree.data[0],kdtree.data[-1]-kdtree.data[0]) # (arbitrarily) use diagonal of cloud
table.data_rewind()
while table.data_read(): # read next data line of ASCII table
if options.verbose and Npoints > 100 and p%(Npoints//100) == 0: # report in 1% steps if possible and avoid modulo by zero
damask.util.progressBar(iteration=p,total=Npoints)
o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),
symmetry = options.symmetry).reduced()
matched = False
alreadyChecked = {}
candidates = []
bestDisorientation = damask.Quaternion([0,0,0,1]) # initialize to 180 deg rotation as worst case
for i in kdtree.query_ball_point(kdtree.data[p],options.radius): # check all neighboring points
gID = grainID[i]
if gID != -1 and gID not in alreadyChecked: # indexed point belonging to a grain not yet tested?
alreadyChecked[gID] = True # remember not to check again
disorientation = o.disorientation(orientations[gID],SST = False)[0] # compare against other orientation
if disorientation.quaternion.q > cos_disorientation: # within threshold ...
candidates.append(gID) # remember as potential candidate
if disorientation.quaternion.q >= bestDisorientation.q: # ... and better than current best?
matched = True
matchedID = gID # remember that grain
bestDisorientation = disorientation.quaternion
if matched: # did match existing grain
memberCounts[matchedID] += 1
if len(candidates) > 1: # ambiguity in grain identification?
largestGrain = sorted(candidates,key=lambda x:memberCounts[x])[-1] # find largest among potential candidate grains
matchedID = largestGrain
for c in [c for c in candidates if c != largestGrain]: # loop over smaller candidates
memberCounts[largestGrain] += memberCounts[c] # reassign member count of smaller to largest
memberCounts[c] = 0
grainID = np.where(np.in1d(grainID,candidates), largestGrain, grainID) # relabel grid points of smaller candidates as largest one
else: # no match -> new grain found
orientations += [o] # initialize with current orientation
memberCounts += [1] # start new membership counter
matchedID = g
g += 1 # increment grain counter
grainID[p] = matchedID # remember grain index assigned to point
p += 1 # increment point
grainIDs = np.where(np.array(memberCounts) > 0)[0] # identify "live" grain identifiers
packingMap = dict(zip(list(grainIDs),range(len(grainIDs)))) # map to condense into consecutive IDs
table.data_rewind()
outputAlive = True
p = 0
damask.util.progressBar(iteration=1,total=1)
while outputAlive and table.data_read(): # read next data line of ASCII table
table.data_append(1+packingMap[grainID[p]]) # add (condensed) grain ID
outputAlive = table.data_write() # output processed line
p += 1
# ------------------------------------------ output finalization -----------------------------------
table.close() # close ASCII tables

10
processing/post/addIPFcolor.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add RGB color value corresponding to TSL-OIM scheme for inverse pole figures.
""", version = scriptID)
@ -41,6 +41,10 @@ parser.set_defaults(pole = (0.0,0.0,1.0),
(options, filenames) = parser.parse_args()
# damask.Orientation requires Bravais lattice, but we are only interested in symmetry
symmetry2lattice={'cubic':'bcc','hexagonal':'hex','tetragonal':'bct'}
lattice = symmetry2lattice[options.symmetry]
pole = np.array(options.pole)
pole /= np.linalg.norm(pole)
@ -78,8 +82,8 @@ for name in filenames:
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),
symmetry = options.symmetry).reduced()
o = damask.Orientation(np.array(list(map(float,table.data[column:column+4]))),
lattice = lattice).reduced()
table.data_append(o.IPFcolor(pole))
outputAlive = table.data_write() # output processed line

2
processing/post/addIndexed.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add data in column(s) of mapped ASCIItable selected from the row indexed by the value in a mapping column.
Row numbers start at 1.

7
processing/post/addInfo.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options file[s]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add info lines to ASCIItable header.
""", version = scriptID)
@ -23,11 +23,12 @@ parser.add_option('-i',
dest = 'info', action = 'extend', metavar = '<string LIST>',
help = 'items to add')
parser.set_defaults(info = [],
)
(options,filenames) = parser.parse_args()
if options.info is None:
parser.error('no info specified.')
# --- loop over input files ------------------------------------------------------------------------
if filenames == []: filenames = [None]

9
processing/post/addLinked.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add data of selected column(s) from (first) row of linked ASCIItable that shares the linking column value.
""", version = scriptID)
@ -21,7 +21,7 @@ Add data of selected column(s) from (first) row of linked ASCIItable that shares
parser.add_option('--link',
dest = 'link', nargs = 2,
type = 'string', metavar = 'string string',
help = 'column labels containing linked values')
help = 'column labels of table and linked table containing linking values')
parser.add_option('-l','--label',
dest = 'label',
action = 'extend', metavar = '<string LIST>',
@ -105,7 +105,8 @@ for name in filenames:
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
try:
table.data_append(data[np.argwhere(np.all((map(float,table.data[myLink:myLink+myLinkDim]) - index)==0,axis=1))[0]]) # add data of first matching line
table.data_append(data[np.argwhere(np.all((list(map(float,table.data[myLink:myLink+myLinkDim])) - index)==0,
axis=1))[0]]) # add data of first matching line
except IndexError:
table.data_append(np.nan*np.ones_like(data[0])) # or add NaNs
outputAlive = table.data_write() # output processed line

5
processing/post/addMises.py
View File

@ -24,7 +24,7 @@ def Mises(what,tensor):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add vonMises equivalent values for symmetric part of requested strains and/or stresses.
""", version = scriptID)
@ -41,10 +41,9 @@ parser.add_option('-s','--stress',
parser.set_defaults(strain = [],
stress = [],
)
(options,filenames) = parser.parse_args()
if len(options.stress+options.strain) == 0:
if options.stress is [] and options.strain is []:
parser.error('no data column specified...')
# --- loop over input files -------------------------------------------------------------------------

9
processing/post/addNorm.py
View File

@ -9,6 +9,7 @@ scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# definition of element-wise p-norms for matrices
# ToDo: better use numpy.linalg.norm
def norm(which,object):
@ -18,12 +19,14 @@ def norm(which,object):
return math.sqrt(sum([x*x for x in object]))
elif which == 'Max': # p = inf
return max(map(abs, object))
else:
return -1
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing norm of requested column(s) being either vectors or tensors.
""", version = scriptID)
@ -43,6 +46,8 @@ parser.set_defaults(norm = 'frobenius',
(options,filenames) = parser.parse_args()
if options.norm.lower() not in normChoices:
parser.error('invalid norm ({}) specified.'.format(options.norm))
if options.label is None:
parser.error('no data column specified.')
@ -74,7 +79,7 @@ for name in filenames:
else:
dims.append(dim)
columns.append(table.label_index(what))
table.labels_append('norm{}({})'.format(options.norm.capitalize(),what)) # extend ASCII header with new labels
table.labels_append('norm{}({})'.format(options.norm.capitalize(),what)) # extend ASCII header with new labels
if remarks != []: damask.util.croak(remarks)
if errors != []:

95
processing/post/addOrientations.py
View File

@ -9,36 +9,11 @@ import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# convention conformity checks
# --------------------------------------------------------------------
def check_Eulers(eulers):
if np.any(eulers < 0.0) or np.any(eulers > 2.0*np.pi) or eulers[1] > np.pi: # Euler angles within valid range?
raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π].\n{} {} {}.'.format(*eulers))
return eulers
def check_quaternion(q):
if q[0] < 0.0: # positive first quaternion component?
raise ValueError('quaternion has negative first component.\n{}'.format(q[0]))
if not np.isclose(np.linalg.norm(q), 1.0): # unit quaternion?
raise ValueError('quaternion is not of unit length.\n{} {} {} {}'.format(*q))
return q
def check_matrix(M):
if not np.isclose(np.linalg.det(M),1.0): # proper rotation?
raise ValueError('matrix is not a proper rotation.\n{}'.format(M))
if not np.isclose(np.dot(M[0],M[1]), 0.0) \
or not np.isclose(np.dot(M[1],M[2]), 0.0) \
or not np.isclose(np.dot(M[2],M[0]), 0.0): # all orthogonal?
raise ValueError('matrix is not orthogonal.\n{}'.format(M))
return M
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add quaternion and/or Bunge Euler angle representation of crystal lattice orientation.
Orientation is given by quaternion, Euler angles, rotation matrix, or crystal frame coordinates
(i.e. component vectors of rotation matrix).
@ -46,19 +21,19 @@ Additional (globally fixed) rotations of the lab frame and/or crystal frame can
""", version = scriptID)
outputChoices = {
'quaternion': ['quat',4],
'rodrigues': ['rodr',3],
representations = {
'quaternion': ['quat',4], #ToDo: Use here Rowenhorst names (qu/ro/om/ax?)
'rodrigues': ['rodr',4],
'eulers': ['eulr',3],
'matrix': ['mtrx',9],
'angleaxis': ['aaxs',4],
}
}
parser.add_option('-o',
'--output',
dest = 'output',
action = 'extend', metavar = '<string LIST>',
help = 'output orientation formats {{{}}}'.format(', '.join(outputChoices)))
help = 'output orientation formats {{{}}}'.format(', '.join(representations)))
parser.add_option('-d',
'--degrees',
dest = 'degrees',
@ -68,12 +43,12 @@ parser.add_option('-R',
'--labrotation',
dest='labrotation',
type = 'float', nargs = 4, metavar = ' '.join(['float']*4),
help = 'angle and axis of additional lab frame rotation')
help = 'angle and axis of additional lab frame rotation [%default]')
parser.add_option('-r',
'--crystalrotation',
dest='crystalrotation',
type = 'float', nargs = 4, metavar = ' '.join(['float']*4),
help = 'angle and axis of additional crystal frame rotation')
help = 'angle and axis of additional crystal frame rotation [%default]')
parser.add_option('--eulers',
dest = 'eulers',
metavar = 'string',
@ -104,16 +79,15 @@ parser.add_option('-z',
help = 'label of lab z vector (expressed in crystal coords)')
parser.set_defaults(output = [],
labrotation = (0.,1.,1.,1.), # no rotation about 1,1,1
crystalrotation = (0.,1.,1.,1.), # no rotation about 1,1,1
degrees = False,
labrotation = (0.,1.,0.,0.), # no rotation about 1,0,0
crystalrotation = (0.,1.,0.,0.), # no rotation about 1,0,0
)
(options, filenames) = parser.parse_args()
options.output = list(map(lambda x: x.lower(), options.output))
if options.output == [] or (not set(options.output).issubset(set(outputChoices))):
parser.error('output must be chosen from {}.'.format(', '.join(outputChoices)))
if options.output == [] or (not set(options.output).issubset(set(representations))):
parser.error('output must be chosen from {}.'.format(', '.join(representations)))
input = [options.eulers is not None,
options.rodrigues is not None,
@ -126,16 +100,18 @@ input = [options.eulers is not None,
if np.sum(input) != 1: parser.error('needs exactly one input format.')
(label,dim,inputtype) = [(options.eulers,3,'eulers'),
(options.rodrigues,3,'rodrigues'),
(label,dim,inputtype) = [(options.eulers,representations['eulers'][1],'eulers'),
(options.rodrigues,representations['rodrigues'][1],'rodrigues'),
([options.x,options.y,options.z],[3,3,3],'frame'),
(options.matrix,9,'matrix'),
(options.quaternion,4,'quaternion'),
(options.matrix,representations['matrix'][1],'matrix'),
(options.quaternion,representations['quaternion'][1],'quaternion'),
][np.where(input)[0][0]] # select input label that was requested
toRadians = np.pi/180.0 if options.degrees else 1.0 # rescale degrees to radians
r = damask.Quaternion.fromAngleAxis(toRadians*options.crystalrotation[0],options.crystalrotation[1:]) # crystal frame rotation
R = damask.Quaternion.fromAngleAxis(toRadians*options. labrotation[0],options. labrotation[1:]) # lab frame rotation
crystalrotation = np.array(options.crystalrotation[1:4] + (options.crystalrotation[0],)) # Compatibility hack
labrotation = np.array(options.labrotation[1:4] + (options.labrotation[0],)) # Compatibility hack
r = damask.Rotation.fromAxisAngle(crystalrotation,options.degrees) # crystal frame rotation
R = damask.Rotation.fromAxisAngle(labrotation,options.degrees) # lab frame rotation
# --- loop over input files ------------------------------------------------------------------------
@ -169,9 +145,9 @@ for name in filenames:
table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
for output in options.output:
if output in outputChoices:
table.labels_append(['{}_{}({})'.format(i+1,outputChoices[output][0],label) \
for i in range(outputChoices[output][1])])
if output in representations:
table.labels_append(['{}_{}({})'.format(i+1,representations[output][0],label) \
for i in range(representations[output][1])])
table.head_write()
# ------------------------------------------ process data ------------------------------------------
@ -179,30 +155,35 @@ for name in filenames:
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
if inputtype == 'eulers':
l = representations['eulers'][1]
o = damask.Rotation.fromEulers(list(map(float,table.data[column:column+l])),options.degrees)
o = damask.Orientation(Eulers = check_Eulers(np.array(list(map(float,table.data[column:column+3])))*toRadians))
elif inputtype == 'rodrigues':
o = damask.Orientation(Rodrigues = np.array(list(map(float,table.data[column:column+3]))))
elif inputtype == 'matrix':
l = representations['rodrigues'][1]
o = damask.Rotation.fromRodrigues(list(map(float,table.data[column:column+l])))
o = damask.Orientation(matrix = check_matrix(np.array(list(map(float,table.data[column:column+9]))).reshape(3,3)))
elif inputtype == 'matrix':
l = representations['matrix'][1]
o = damask.Rotation.fromMatrix(list(map(float,table.data[column:column+l])))
elif inputtype == 'frame':
M = np.array(list(map(float,table.data[column[0]:column[0]+3] + \
table.data[column[1]:column[1]+3] + \
table.data[column[2]:column[2]+3]))).reshape(3,3).T
o = damask.Orientation(matrix = check_matrix(M/np.linalg.norm(M,axis=0)))
elif inputtype == 'quaternion':
o = damask.Rotation.fromMatrix(M/np.linalg.norm(M,axis=0))
o = damask.Orientation(quaternion = check_quaternion(np.array(list(map(float,table.data[column:column+4])))))
elif inputtype == 'quaternion':
l = representations['quaternion'][1]
o = damask.Rotation.fromQuaternion(list(map(float,table.data[column:column+l])))
o.quaternion = r*o.quaternion*R # apply additional lab and crystal frame rotations
o= r*o*R # apply additional lab and crystal frame rotations
for output in options.output:
if output == 'quaternion': table.data_append(o.asQuaternion())
elif output == 'rodrigues': table.data_append(o.asRodrigues())
elif output == 'eulers': table.data_append(o.asEulers(degrees=options.degrees))
elif output == 'matrix': table.data_append(o.asMatrix())
elif output == 'angleaxis': table.data_append(o.asAngleAxis(degrees=options.degrees,flat=True))
elif output == 'angleaxis': table.data_append(o.asAxisAngle(degrees=options.degrees))
outputAlive = table.data_write() # output processed line
# ------------------------------------------ output finalization -----------------------------------

2
processing/post/addPK2.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing Second Piola--Kirchhoff stress based on given column(s) of deformation
gradient and first Piola--Kirchhoff stress.

7
processing/post/addPole.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add coordinates of stereographic projection of given direction (pole) in crystal frame.
""", version = scriptID)
@ -35,7 +35,6 @@ parser.add_option('-o',
parser.set_defaults(pole = (1.0,0.0,0.0),
quaternion = 'orientation',
polar = False,
)
(options, filenames) = parser.parse_args()
@ -76,9 +75,9 @@ for name in filenames:
# ------------------------------------------ process data ------------------------------------------
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))))
o = damask.Rotation(np.array(list(map(float,table.data[column:column+4]))))
rotatedPole = o.quaternion*pole # rotate pole according to crystal orientation
rotatedPole = o*pole # rotate pole according to crystal orientation
(x,y) = rotatedPole[0:2]/(1.+abs(pole[2])) # stereographic projection
table.data_append([np.sqrt(x*x+y*y),np.arctan2(y,x)] if options.polar else [x,y]) # cartesian coordinates

10
processing/post/addSchmidfactors.py
View File

@ -103,7 +103,7 @@ slipSystems = {
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add columns listing Schmid factors (and optional trace vector of selected system) for given Euler angles.
""", version = scriptID)
@ -115,7 +115,7 @@ parser.add_option('-l',
help = 'type of lattice structure [%default] {}'.format(latticeChoices))
parser.add_option('--covera',
dest = 'CoverA', type = 'float', metavar = 'float',
help = 'C over A ratio for hexagonal systems')
help = 'C over A ratio for hexagonal systems [%default]')
parser.add_option('-f',
'--force',
dest = 'force',
@ -212,10 +212,10 @@ for name in filenames:
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))))
o = damask.Rotation(list(map(float,table.data[column:column+4])))
table.data_append( np.abs( np.sum(slip_direction * (o.quaternion * force) ,axis=1) \
* np.sum(slip_normal * (o.quaternion * normal),axis=1)))
table.data_append( np.abs( np.sum(slip_direction * (o * force) ,axis=1) \
* np.sum(slip_normal * (o * normal),axis=1)))
outputAlive = table.data_write() # output processed line
# ------------------------------------------ output finalization -----------------------------------

2
processing/post/addSpectralDecomposition.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing eigenvalues and eigenvectors of requested symmetric tensor column(s).
""", version = scriptID)

11
processing/post/addStrainTensors.py
View File

@ -25,7 +25,7 @@ def operator(stretch,strain,eigenvalues):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing given strains based on given stretches of requested deformation gradient column(s).
""", version = scriptID)
@ -56,16 +56,15 @@ parser.add_option('-f','--defgrad',
metavar = '<string LIST>',
help = 'heading(s) of columns containing deformation tensor values [%default]')
parser.set_defaults(right = False,
left = False,
logarithmic = False,
biot = False,
green = False,
parser.set_defaults(
defgrad = ['f'],
)
(options,filenames) = parser.parse_args()
if len(options.defgrad) > 1:
options.defgrad = options.defgrad[1:]
stretches = []
strains = []

8
processing/post/addTable.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
@ -12,7 +12,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Append data of ASCIItable(s).
""", version = scriptID)
@ -24,6 +24,10 @@ parser.add_option('-a', '--add','--table',
(options,filenames) = parser.parse_args()
if options.table is None:
parser.error('no table specified.')
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]

10
processing/post/averageDown.py
View File

@ -14,7 +14,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Average each data block of size 'packing' into single values thus reducing the former grid to grid/packing.
""", version = scriptID)
@ -34,16 +34,14 @@ parser.add_option('--shift',
parser.add_option('-g', '--grid',
dest = 'grid',
type = 'int', nargs = 3, metavar = 'int int int',
help = 'grid in x,y,z [autodetect]')
help = 'grid in x,y,z (optional)')
parser.add_option('-s', '--size',
dest = 'size',
type = 'float', nargs = 3, metavar = 'float float float',
help = 'size in x,y,z [autodetect]')
help = 'size in x,y,z (optional)')
parser.set_defaults(pos = 'pos',
packing = (2,2,2),
shift = (0,0,0),
grid = (0,0,0),
size = (0.0,0.0,0.0),
)
(options,filenames) = parser.parse_args()
@ -92,7 +90,7 @@ for name in filenames:
table.data_readArray()
if (any(options.grid) == 0 or any(options.size) == 0.0):
if (options.grid is None or options.size is None):
grid,size = damask.util.coordGridAndSize(table.data[:,table.label_indexrange(options.pos)])
else:
grid = np.array(options.grid,'i')

11
processing/post/binXY.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Produces a binned grid of two columns from an ASCIItable, i.e. a two-dimensional probability density map.
""", version = scriptID)
@ -37,15 +37,15 @@ parser.add_option('-t','--type',
parser.add_option('-x','--xrange',
dest = 'xrange',
type = 'float', nargs = 2, metavar = 'float float',
help = 'min max value in x direction [autodetect]')
help = 'min max limits in x direction (optional)')
parser.add_option('-y','--yrange',
dest = 'yrange',
type = 'float', nargs = 2, metavar = 'float float',
help = 'min max value in y direction [autodetect]')
help = 'min max limits in y direction (optional)')
parser.add_option('-z','--zrange',
dest = 'zrange',
type = 'float', nargs = 2, metavar = 'float float',
help = 'min max value in z direction [autodetect]')
help = 'min max limits in z direction (optional)')
parser.add_option('-i','--invert',
dest = 'invert',
action = 'store_true',
@ -64,9 +64,6 @@ parser.set_defaults(bins = (10,10),
xrange = (0.0,0.0),
yrange = (0.0,0.0),
zrange = (0.0,0.0),
invert = False,
normRow = False,
normCol = False,
)
(options,filenames) = parser.parse_args()

8
processing/post/blowUp.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Blows up each value to a surrounding data block of size 'packing' thus increasing the former resolution
to resolution*packing.
@ -27,10 +27,10 @@ parser.add_option('-p','--packing',
help = 'dimension of packed group [%default]')
parser.add_option('-g','--grid',
dest = 'resolution', type = 'int', nargs = 3, metavar = 'int int int',
help = 'resolution in x,y,z [autodetect]')
help = 'grid in x,y,z (optional)')
parser.add_option('-s','--size',
dest = 'dimension', type = 'float', nargs = 3, metavar = 'int int int',
help = 'dimension in x,y,z [autodetect]')
help = 'size in x,y,z (optional)')
parser.set_defaults(pos = 'pos',
packing = (2,2,2),
grid = (0,0,0),

2
processing/post/filterTable.py
View File

@ -30,7 +30,7 @@ def sortingList(labels,whitelistitems):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Filter rows according to condition and columns by either white or black listing.
Examples:

2
processing/post/groupTable.py
View File

@ -20,7 +20,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Apply a user-specified function to condense into a single row all those rows for which columns 'label' have identical values.
Output table will contain as many rows as there are different (unique) values in the grouping column(s).
Periodic domain averaging of coordinate values is supported.

2
processing/post/permuteData.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Permute all values in given column(s).
""", version = scriptID)

2
processing/post/reLabel.py
View File

@ -12,7 +12,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [options] dfile[s]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Rename scalar, vectorial, and/or tensorial data header labels.
""", version = scriptID)

18
processing/post/rotateData.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import os,sys
import numpy as np
from optparse import OptionParser
import damask
@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Rotate vector and/or tensor column data by given angle around given axis.
""", version = scriptID)
@ -29,7 +29,7 @@ parser.add_option('-r', '--rotation',
parser.add_option('--degrees',
dest = 'degrees',
action = 'store_true',
help = 'angles are given in degrees [%default]')
help = 'angles are given in degrees')
parser.set_defaults(rotation = (0.,1.,1.,1.), # no rotation about 1,1,1
degrees = False,
@ -40,9 +40,8 @@ parser.set_defaults(rotation = (0.,1.,1.,1.),
if options.data is None:
parser.error('no data column specified.')
toRadians = math.pi/180.0 if options.degrees else 1.0 # rescale degrees to radians
q = damask.Quaternion().fromAngleAxis(toRadians*options.rotation[0],options.rotation[1:])
R = q.asMatrix()
rotation = np.array(options.rotation[1:4]+(options.rotation[0],)) # Compatibility hack
r = damask.Rotation.fromAxisAngle(rotation,options.degrees,normalise=True)
# --- loop over input files -------------------------------------------------------------------------
@ -90,12 +89,11 @@ for name in filenames:
while outputAlive and table.data_read(): # read next data line of ASCII table
for v in active['vector']:
column = table.label_index(v)
table.data[column:column+3] = q * np.array(list(map(float,table.data[column:column+3])))
table.data[column:column+3] = r * np.array(list(map(float,table.data[column:column+3])))
for t in active['tensor']:
column = table.label_index(t)
table.data[column:column+9] = \
np.dot(R,np.dot(np.array(list(map(float,table.data[column:column+9]))).reshape((3,3)),
R.transpose())).reshape((9))
table.data[column:column+9] = (r * np.array(list(map(float,table.data[column:column+9]))).reshape((3,3))).reshape(9)
outputAlive = table.data_write() # output processed line
# ------------------------------------------ output finalization -----------------------------------

2
processing/post/scaleData.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Uniformly scale column values by given factor.
""", version = scriptID)

2
processing/post/shiftData.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Uniformly shift column values by given offset.
""", version = scriptID)

2
processing/post/sortTable.py
View File

@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Sort rows by given (or all) column label(s).
Examples:

2
processing/post/viewTable.py
View File

@ -12,7 +12,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(usage='%prog [options] [file[s]]', description = """
parser = OptionParser(usage='%prog options [ASCIItable(s)]', description = """
Show components of given ASCIItable(s).
""", version = scriptID)

26
processing/post/vtk_addGridData.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,vtk
@ -17,7 +17,7 @@ scriptID = ' '.join([scriptName,damask.version])
msg = "Add scalars, vectors, and/or an RGB tuple from"
msg += "an ASCIItable to existing VTK grid (.vtr/.vtk/.vtu)."
parser = OptionParser(option_class=damask.extendableOption,
usage='%prog options [file[s]]',
usage='%prog options [ASCIItable(s)]',
description = msg,
version = scriptID)
@ -25,10 +25,6 @@ parser.add_option( '--vtk',
dest = 'vtk',
type = 'string', metavar = 'string',
help = 'VTK file name')
parser.add_option( '--inplace',
dest = 'inplace',
action = 'store_true',
help = 'modify VTK file in-place')
parser.add_option('-r', '--render',
dest = 'render',
action = 'store_true',
@ -49,7 +45,6 @@ parser.add_option('-c', '--color',
parser.set_defaults(data = [],
tensor = [],
color = [],
inplace = False,
render = False,
)
@ -58,30 +53,32 @@ parser.set_defaults(data = [],
if not options.vtk: parser.error('No VTK file specified.')
if not os.path.exists(options.vtk): parser.error('VTK file does not exist.')
if os.path.splitext(options.vtk)[1] == '.vtr':
vtk_file,vtk_ext = os.path.splitext(options.vtk)
if vtk_ext == '.vtr':
reader = vtk.vtkXMLRectilinearGridReader()
reader.SetFileName(options.vtk)
reader.Update()
rGrid = reader.GetOutput()
writer = vtk.vtkXMLRectilinearGridWriter()
writer.SetFileName(os.path.splitext(options.vtk)[0]+('.vtr' if options.inplace else '_added.vtr'))
elif os.path.splitext(options.vtk)[1] == '.vtk':
elif vtk_ext == '.vtk':
reader = vtk.vtkGenericDataObjectReader()
reader.SetFileName(options.vtk)
reader.Update()
rGrid = reader.GetRectilinearGridOutput()
writer = vtk.vtkXMLRectilinearGridWriter()
writer.SetFileName(os.path.splitext(options.vtk)[0]+('.vtr' if options.inplace else '_added.vtr'))
elif os.path.splitext(options.vtk)[1] == '.vtu':
vtk_ext = '.vtr'
elif vtk_ext == '.vtu':
reader = vtk.vtkXMLUnstructuredGridReader()
reader.SetFileName(options.vtk)
reader.Update()
rGrid = reader.GetOutput()
writer = vtk.vtkXMLUnstructuredGridWriter()
writer.SetFileName(os.path.splitext(options.vtk)[0]+('.vtu' if options.inplace else '_added.vtu'))
else:
parser.error('Unsupported VTK file type extension.')
writer.SetFileName(vtk_file+vtk_ext)
Npoints = rGrid.GetNumberOfPoints()
Ncells = rGrid.GetNumberOfCells()
@ -172,8 +169,7 @@ for name in filenames:
writer.SetDataModeToBinary()
writer.SetCompressorTypeToZLib()
if vtk.VTK_MAJOR_VERSION <= 5: writer.SetInput(rGrid)
else: writer.SetInputData(rGrid)
writer.SetInputData(rGrid)
writer.Write()
# ------------------------------------------ render result ---------------------------------------

23
processing/post/vtk_addPointcloudData.py → processing/post/vtk_addPointCloudData.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,vtk
@ -15,7 +15,7 @@ scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption,
usage='%prog options [file[s]]',
usage='%prog options [ASCIItable(s)]',
description = """Add scalar and RGB tuples from ASCIItable to existing VTK point cloud (.vtp).""",
version = scriptID)
@ -23,10 +23,6 @@ parser.add_option( '--vtk',
dest = 'vtk',
type = 'string', metavar = 'string',
help = 'VTK file name')
parser.add_option( '--inplace',
dest = 'inplace',
action = 'store_true',
help = 'modify VTK file in-place')
parser.add_option('-r', '--render',
dest = 'render',
action = 'store_true',
@ -46,8 +42,6 @@ parser.add_option('-c', '--color', dest='color', action='extend',
parser.set_defaults(data = [],
tensor = [],
color = [],
inplace = False,
render = False,
)
(options, filenames) = parser.parse_args()
@ -55,16 +49,19 @@ parser.set_defaults(data = [],
if not options.vtk: parser.error('no VTK file specified.')
if not os.path.exists(options.vtk): parser.error('VTK file does not exist.')
if os.path.splitext(options.vtk)[1] == '.vtp':
vtk_file,vtk_ext = os.path.splitext(options.vtk)
if vtk_ext == '.vtp':
reader = vtk.vtkXMLPolyDataReader()
reader.SetFileName(options.vtk)
reader.Update()
Polydata = reader.GetOutput()
elif os.path.splitext(options.vtk)[1] == '.vtk':
elif vtk_ext == '.vtk':
reader = vtk.vtkGenericDataObjectReader()
reader.SetFileName(options.vtk)
reader.Update()
Polydata = reader.GetPolyDataOutput()
vtk_ext = '.vtp'
else:
parser.error('unsupported VTK file type extension.')
@ -151,14 +148,12 @@ for name in filenames:
# ------------------------------------------ output result ---------------------------------------
Polydata.Modified()
if vtk.VTK_MAJOR_VERSION <= 5: Polydata.Update()
writer = vtk.vtkXMLPolyDataWriter()
writer.SetDataModeToBinary()
writer.SetCompressorTypeToZLib()
writer.SetFileName(os.path.splitext(options.vtk)[0]+('.vtp' if options.inplace else '_added.vtp'))
if vtk.VTK_MAJOR_VERSION <= 5: writer.SetInput(Polydata)
else: writer.SetInputData(Polydata)
writer.SetFileName(vtk_file+vtk_ext)
writer.SetInputData(Polydata)
writer.Write()
# ------------------------------------------ render result ---------------------------------------

19
processing/post/vtk_addRectilinearGridData.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,vtk
@ -25,10 +25,6 @@ parser.add_option( '--vtk',
dest = 'vtk',
type = 'string', metavar = 'string',
help = 'VTK file name')
parser.add_option( '--inplace',
dest = 'inplace',
action = 'store_true',
help = 'modify VTK file in-place')
parser.add_option('-r', '--render',
dest = 'render',
action = 'store_true',
@ -49,7 +45,6 @@ parser.add_option('-c', '--color',
parser.set_defaults(data = [],
tensor = [],
color = [],
inplace = False,
render = False,
)
@ -58,16 +53,18 @@ parser.set_defaults(data = [],
if not options.vtk: parser.error('no VTK file specified.')
if not os.path.exists(options.vtk): parser.error('VTK file does not exist.')
if os.path.splitext(options.vtk)[1] == '.vtr':
vtk_file,vtk_ext = os.path.splitext(options.vtk)
if vtk_ext == '.vtr':
reader = vtk.vtkXMLRectilinearGridReader()
reader.SetFileName(options.vtk)
reader.Update()
rGrid = reader.GetOutput()
elif os.path.splitext(options.vtk)[1] == '.vtk':
elif vtk_ext == '.vtk':
reader = vtk.vtkGenericDataObjectReader()
reader.SetFileName(options.vtk)
reader.Update()
rGrid = reader.GetRectilinearGridOutput()
vtk_ext = '.vtr'
else:
parser.error('unsupported VTK file type extension.')
@ -158,16 +155,14 @@ for name in filenames:
elif mode == 'point': rGrid.GetPointData().AddArray(VTKarray[me])
rGrid.Modified()
if vtk.VTK_MAJOR_VERSION <= 5: rGrid.Update()
# ------------------------------------------ output result ---------------------------------------
writer = vtk.vtkXMLRectilinearGridWriter()
writer.SetDataModeToBinary()
writer.SetCompressorTypeToZLib()
writer.SetFileName(os.path.splitext(options.vtk)[0]+('.vtr' if options.inplace else '_added.vtr'))
if vtk.VTK_MAJOR_VERSION <= 5: writer.SetInput(rGrid)
else: writer.SetInputData(rGrid)
writer.SetFileName(vtk_file+vtk_ext)
writer.SetInputData(rGrid)
writer.Write()
# ------------------------------------------ render result ---------------------------------------

9
processing/post/vtk_pointcloud.py → processing/post/vtk_pointCloud.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,vtk
@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Produce a VTK point cloud dataset based on coordinates given in an ASCIItable.
""", version = scriptID)
@ -78,7 +78,6 @@ for name in filenames:
Polydata.SetPoints(Points)
Polydata.SetVerts(Vertices)
Polydata.Modified()
if vtk.VTK_MAJOR_VERSION <= 5: Polydata.Update()
# ------------------------------------------ output result ---------------------------------------
@ -94,8 +93,8 @@ for name in filenames:
writer.SetHeader('# powered by '+scriptID)
writer.WriteToOutputStringOn()
if vtk.VTK_MAJOR_VERSION <= 5: writer.SetInput(Polydata)
else: writer.SetInputData(Polydata)
writer.SetInputData(Polydata)
writer.Write()

7
processing/post/vtk_rectilinearGrid.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,vtk
@ -13,7 +13,7 @@ scriptID = ' '.join([scriptName,damask.version])
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Create regular voxel grid from points in an ASCIItable.
""", version = scriptID)
@ -125,8 +125,7 @@ for name in filenames:
writer.SetHeader('# powered by '+scriptID)
writer.WriteToOutputStringOn()
if vtk.VTK_MAJOR_VERSION <= 5: writer.SetInput(rGrid)
else: writer.SetInputData(rGrid)
writer.SetInputData(rGrid)
writer.Write()

119
processing/pre/3DRVEfrom2Dang.py
View File

@ -1,119 +0,0 @@
#!/usr/bin/env python2.7
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
from optparse import OptionParser
import damask
import pipes
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]',
description ='generate 3D RVE from .ang files of EBSD slices .',
version = scriptID)
parser.add_option('--offset',
dest='offset',
type='float',
help='offset of EBSD slices [%default]',
metavar='float')
parser.add_option('--outname',
dest='outName',
type='string',
help='output file name [%default]', metavar='string')
parser.add_option('--vtr',
action="store_true",
dest='vtr')
parser.add_option('--geom',
action="store_true",
dest='geom')
parser.set_defaults(offset = 1.0,
outName = 'RVE3D')
(options,filenames) = parser.parse_args()
numFiles = len(filenames)
formatwidth = 1+int(math.log10(numFiles))
# copy original files to tmp files to not alter originals
for i in range(numFiles):
sliceID = 'slice' + str(i).zfill(formatwidth) + '.tmp'
strCommand = 'cp ' + pipes.quote(filenames[i]) + ' ' + sliceID
os.system(strCommand)
# modify tmp files
print('Add z-coordinates')
for i in range(numFiles):
sliceID = 'slice' + str(i).zfill(formatwidth) + '.tmp'
strCommand = 'OIMgrainFile_toTable ' + sliceID
os.system(strCommand)
strCommand = 'addCalculation --label 3Dpos --formula "np.array(#pos#.tolist()+[' + str(i*options.offset) + '])" ' + sliceID
os.system(strCommand)
# join temp files into one
print('\n Colocate files')
fileOut = open(options.outName + '.ang','w')
# take header information from 1st file
sliceID = 'slice' + str(0).zfill(formatwidth) + '.tmp'
fileRead = open(sliceID)
data = fileRead.readlines()
fileRead.close()
headerLines = int(data[0].split()[0])
fileOut.write(str(headerLines+1) + '\t header\n')
for line in data[1:headerLines]:
fileOut.write(line)
fileOut.write(scriptID + '\t' + ' '.join(sys.argv[1:]) + '\n')
for line in data[headerLines:]:
fileOut.write(line)
# append other files content without header
for i in range(numFiles-1):
sliceID = 'slice' + str(i+1).zfill(formatwidth) + '.tmp'
fileRead = open(sliceID)
data = fileRead.readlines()
fileRead.close()
headerLines = int(data[0].split()[0])
for line in data[headerLines+1:]:
fileOut.write(line)
fileOut.close()
# tidy up and add phase column
print('\n Remove temp data and add phase info')
strCommand = 'filterTable --black pos ' + options.outName + '.ang'
os.system(strCommand)
strCommand = 'reLabel --label 3Dpos --substitute pos ' + options.outName + '.ang'
os.system(strCommand)
strCommand = 'addCalculation -l phase -f 1 ' + options.outName + '.ang'
os.system(strCommand)
# create geom file when asked for
if options.geom:
print('\n Build geometry file')
strCommand = 'geom_fromTable --phase phase --eulers euler --coordinates pos ' + pipes.quote(options.outName) + '.ang'
os.system(strCommand)
# create paraview file when asked for
if options.vtr:
print('\n Build Paraview file')
strCommand = 'addIPFcolor --eulers euler --pole 0.0 0.0 1.0 ' + options.outName + '.ang'
os.system(strCommand)
strCommand = 'vtk_rectilinearGrid ' + pipes.quote(options.outName) + '.ang'
os.system(strCommand)
os.rename(pipes.quote(options.outName) + '_pos(cell)'+'.vtr', pipes.quote(options.outName) + '.vtr')
strCommand = 'vtk_addRectilinearGridData --vtk '+ pipes.quote(options.outName) + '.vtr --color IPF_001_cubic '\
+ pipes.quote(options.outName) + '.ang'
os.system(strCommand)
# delete tmp files
for i in range(numFiles):
sliceID = 'slice' + str(i).zfill(formatwidth) + '.tmp'
os.remove(sliceID)

17
processing/pre/geom_addPrimitive.py
View File

@ -25,7 +25,7 @@ mappings = {
'microstructures': lambda x: int(x),
}
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [geomfile(s)]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option [geomfile(s)]', description = """
Positions a geometric object within the (three-dimensional) canvas of a spectral geometry description.
Depending on the sign of the dimension parameters, these objects can be boxes, cylinders, or ellipsoids.
@ -43,7 +43,7 @@ parser.add_option('-f', '--fill', dest='fill', type='int', metavar = 'int'
help='grain index to fill primitive. "0" selects maximum microstructure index + 1 [%default]')
parser.add_option('-q', '--quaternion', dest='quaternion', type='float', nargs = 4, metavar=' '.join(['float']*4),
help = 'rotation of primitive as quaternion')
parser.add_option('-a', '--angleaxis', dest='angleaxis', nargs = 4, metavar=' '.join(['float']*4),
parser.add_option('-a', '--angleaxis', dest='angleaxis', nargs = 4, metavar=' '.join(['float']*4), type=float,
help = 'angle,x,y,z clockwise rotation of primitive about axis by angle')
parser.add_option( '--degrees', dest='degrees', action='store_true',
help = 'angle is given in degrees [%default]')
@ -63,14 +63,12 @@ parser.set_defaults(center = (.0,.0,.0),
if options.dimension is None:
parser.error('no dimension specified.')
if options.angleaxis is not None:
options.angleaxis = list(map(float,options.angleaxis))
rotation = damask.Quaternion.fromAngleAxis(np.radians(options.angleaxis[0]) if options.degrees else options.angleaxis[0],
options.angleaxis[1:4])
ax = np.array(options.angleaxis[1:4] + (options.angleaxis[0],)) # Compatibility hack
rotation = damask.Rotation.fromAxisAngle(ax,options.degrees,normalise=True)
elif options.quaternion is not None:
options.quaternion = list(map(float,options.quaternion))
rotation = damask.Quaternion(quat=options.quaternion)
rotation = damask.Rotation.fromQuaternion(options.quaternion)
else:
rotation = damask.Quaternion()
rotation = damask.Rotation()
options.center = np.array(options.center)
options.dimension = np.array(options.dimension)
@ -159,8 +157,7 @@ for name in filenames:
X -= options.center[0] - 0.5
Y -= options.center[1] - 0.5
Z -= options.center[2] - 0.5
# and then by applying the quaternion
# this should be rotation.conjugate() * (X,Y,Z), but it is this way for backwards compatibility with the older version of this script
# and then by applying the rotation
(X, Y, Z) = rotation * (X, Y, Z)
# and finally by scaling (we don't worry about options.dimension being negative, np.abs occurs on the microstructure = np.where... line)
X /= options.dimension[0] * 0.5

4
processing/pre/geom_check.sh
View File

@ -18,8 +18,8 @@ do
< $geom \
| \
vtk_addRectilinearGridData \
--vtk ${geom%.*}.vtk \
--data microstructure \
--inplace \
--vtk ${geom%.*}.vtk
rm ${geom%.*}.vtk
done

2
processing/pre/geom_clean.py
View File

@ -18,7 +18,7 @@ def mostFrequent(arr):
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [geomfile(s)]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Smooth geometry by selecting most frequent microstructure index within given stencil at each location.
""", version=scriptID)

189
processing/pre/geom_fromDREAM3D.py Executable file
View File

@ -0,0 +1,189 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,h5py
import numpy as np
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [dream3dfile[s]]', description = """
Convert DREAM3D file to geometry file. This can be done from cell data (direct pointwise takeover) or
from grain data (individual grains are segmented). Requires orientation data as quaternion.
""", version = scriptID)
parser.add_option('-b','--basegroup',
dest = 'basegroup', metavar = 'string',
help = 'name of the group in "DataContainers" that contains all the data')
parser.add_option('-p','--pointwise',
dest = 'pointwise', metavar = 'string',
help = 'name of the group in "DataContainers/<basegroup>" that contains pointwise data [%default]')
parser.add_option('-a','--average',
dest = 'average', metavar = 'string',
help = 'name of the group in "DataContainers</basegroup>" that contains grain average data. '\
+ 'Leave empty for pointwise data')
parser.add_option('--phase',
dest = 'phase',
type = 'string', metavar = 'string',
help = 'name of the dataset containing pointwise/average phase IDs [%default]')
parser.add_option('--microstructure',
dest = 'microstructure',
type = 'string', metavar = 'string',
help = 'name of the dataset connecting pointwise and average data [%default]')
parser.add_option('-q', '--quaternion',
dest = 'quaternion',
type = 'string', metavar='string',
help = 'name of the dataset containing pointwise/average orientation as quaternion [%default]')
parser.set_defaults(pointwise = 'CellData',
quaternion = 'Quats',
phase = 'Phases',
microstructure = 'FeatureIds',
crystallite = 1,
)
(options, filenames) = parser.parse_args()
if options.basegroup is None:
parser.error('No base group selected')
rootDir ='DataContainers'
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: parser.error('no input file specified.')
for name in filenames:
try:
table = damask.ASCIItable(outname = os.path.splitext(name)[0]+'.geom',
buffered = False, labeled=False,
)
except: continue
damask.util.report(scriptName,name)
errors = []
info = {}
ori = []
inFile = h5py.File(name, 'r')
group_geom = os.path.join(rootDir,options.basegroup,'_SIMPL_GEOMETRY')
try:
info['size'] = inFile[os.path.join(group_geom,'DIMENSIONS')][...] \
* inFile[os.path.join(group_geom,'SPACING')][...]
info['grid'] = inFile[os.path.join(group_geom,'DIMENSIONS')][...]
info['origin'] = inFile[os.path.join(group_geom,'ORIGIN')][...]
except:
errors.append('Geometry data ({}) not found'.format(group_geom))
group_pointwise = os.path.join(rootDir,options.basegroup,options.pointwise)
if options.average is None:
label = 'point'
N_microstructure = np.product(info['grid'])
dataset = os.path.join(group_pointwise,options.quaternion)
try:
quats = np.reshape(inFile[dataset][...],(N_microstructure,3))
except:
errors.append('Pointwise orientation data ({}) not found'.format(dataset))
texture = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in quats]
dataset = os.path.join(group_pointwise,options.phase)
try:
phase = np.reshape(inFile[dataset][...],(N_microstructure))
except:
errors.append('Pointwise phase data ({}) not found'.format(dataset))
else:
label = 'grain'
dataset = os.path.join(group_pointwise,options.microstructure)
try:
microstructure = np.reshape(inFile[dataset][...],(np.product(info['grid'])))
N_microstructure = np.max(microstructure)
except:
errors.append('Link between pointwise and grain average data ({}) not found'.format(dataset))
group_average = os.path.join(rootDir,options.basegroup,options.average)
dataset = os.path.join(group_average,options.quaternion)
try:
texture = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in inFile[dataset][...][1:]] # skip first entry (unindexed)
except:
errors.append('Average orientation data ({}) not found'.format(dataset))
dataset = os.path.join(group_average,options.phase)
try:
phase = [i[0] for i in inFile[dataset][...]][1:] # skip first entry (unindexed)
except:
errors.append('Average phase data ({}) not found'.format(dataset))
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
mat = damask.Material()
mat.verbose = False
# dummy <homogenization>
h = damask.config.material.Homogenization()
mat.add_section('Homogenization','none',h)
info['homogenization'] = 1
# <crystallite> placeholder (same for all microstructures at the moment)
c = damask.config.material.Crystallite()
mat.add_section('Crystallite','tbd',c)
# <phase> placeholders
for i in range(np.max(phase)):
p = damask.config.material.Phase()
mat.add_section('phase','phase{}-tbd'.format(i+1),p)
# <texture>
for i,o in enumerate(texture):
t = damask.config.material.Texture()
t.add_component('gauss',{'eulers':o.asEulers(degrees=True)})
mat.add_section(part='texture', section='{}{}'.format(label,i+1),initialData=t)
# <microstructure>
for i in range(N_microstructure):
m = damask.config.material.Microstructure()
mat.add_section('microstructure','{}{}'.format(label,i+1),m)
mat.add_microstructure('{}{}'.format(label,i+1),
{'phase': 'phase{}-tbd'.format(phase[i]),
'texture':'{}{}'.format(label,i+1),
'crystallite':'tbd',
'fraction':1
})
table.info_append([
scriptID + ' ' + ' '.join(sys.argv[1:]),
"grid\ta {}\tb {}\tc {}".format(*info['grid']),
"size\tx {}\ty {}\tz {}".format(*info['size']),
"origin\tx {}\ty {}\tz {}".format(*info['origin']),
"homogenization\t{}".format(info['homogenization']),
str(mat).split('\n')
])
table.head_write()
if options.average is None:
table.data = [1, 'to', format(N_microstructure)]
table.data_write()
else:
table.data = microstructure.reshape(info['grid'][1]*info['grid'][2],info['grid'][0])
table.data_writeArray()
table.close()

155
processing/pre/geom_fromTable.py
View File

@ -1,8 +1,8 @@
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math,time
import scipy.spatial, numpy as np
import os,sys,math
import numpy as np
from optparse import OptionParser
import damask
@ -32,34 +32,6 @@ parser.add_option('--microstructure',
dest = 'microstructure',
type = 'string', metavar = 'string',
help = 'microstructure label')
parser.add_option('-t', '--tolerance',
dest = 'tolerance',
type = 'float', metavar = 'float',
help = 'angular tolerance for orientation squashing [%default]')
parser.add_option('-e', '--eulers',
dest = 'eulers',
type = 'string', metavar = 'string',
help = 'Euler angles label')
parser.add_option('-d', '--degrees',
dest = 'degrees',
action = 'store_true',
help = 'all angles are in degrees')
parser.add_option('-m', '--matrix',
dest = 'matrix',
type = 'string', metavar = 'string',
help = 'orientation matrix label')
parser.add_option('-a',
dest='a',
type = 'string', metavar = 'string',
help = 'crystal frame a vector label')
parser.add_option('-b',
dest='b',
type = 'string', metavar = 'string',
help = 'crystal frame b vector label')
parser.add_option('-c',
dest = 'c',
type = 'string', metavar='string',
help = 'crystal frame c vector label')
parser.add_option('-q', '--quaternion',
dest = 'quaternion',
type = 'string', metavar='string',
@ -67,11 +39,8 @@ parser.add_option('-q', '--quaternion',
parser.add_option('--axes',
dest = 'axes',
type = 'string', nargs = 3, metavar = ' '.join(['string']*3),
help = 'orientation coordinate frame in terms of position coordinate frame [same]')
parser.add_option('-s', '--symmetry',
dest = 'symmetry',
action = 'extend', metavar = '<string LIST>',
help = 'crystal symmetry of each phase %default {{{}}} '.format(', '.join(damask.Symmetry.lattices[1:])))
help = 'orientation coordinate frame in terms of position coordinate frame [+x +y +z]')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
@ -80,27 +49,16 @@ parser.add_option('--crystallite',
dest = 'crystallite',
type = 'int', metavar = 'int',
help = 'crystallite index to be used [%default]')
parser.add_option('--verbose',
dest = 'verbose', action = 'store_true',
help = 'output extra info')
parser.set_defaults(symmetry = [damask.Symmetry.lattices[-1]],
tolerance = 0.0,
degrees = False,
homogenization = 1,
parser.set_defaults(homogenization = 1,
crystallite = 1,
verbose = False,
pos = 'pos',
)
(options,filenames) = parser.parse_args()
input = [options.eulers is not None,
options.a is not None and \
options.b is not None and \
options.c is not None,
options.matrix is not None,
options.quaternion is not None,
input = [ options.quaternion is not None,
options.microstructure is not None,
]
@ -109,14 +67,9 @@ if np.sum(input) != 1:
if options.axes is not None and not set(options.axes).issubset(set(['x','+x','-x','y','+y','-y','z','+z','-z'])):
parser.error('invalid axes {} {} {}.'.format(*options.axes))
(label,dim,inputtype) = [(options.eulers,3,'eulers'),
([options.a,options.b,options.c],[3,3,3],'frame'),
(options.matrix,9,'matrix'),
(options.quaternion,4,'quaternion'),
(label,dim,inputtype) = [(options.quaternion,4,'quaternion'),
(options.microstructure,1,'microstructure'),
][np.where(input)[0][0]] # select input label that was requested
toRadians = math.pi/180.0 if options.degrees else 1.0 # rescale all angles to radians
threshold = np.cos(options.tolerance/2.*toRadians) # cosine of (half of) tolerance angle
# --- loop over input files -------------------------------------------------------------------------
@ -146,7 +99,7 @@ for name in filenames:
if options.phase and table.label_dimension(options.phase) != 1:
errors.append('phase column "{}" is not scalar.'.format(options.phase))
if errors != []:
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
@ -157,10 +110,8 @@ for name in filenames:
if coordDim == 2:
table.data = np.insert(table.data,2,np.zeros(len(table.data)),axis=1) # add zero z coordinate for two-dimensional input
if options.verbose: damask.util.croak('extending to 3D...')
if options.phase is None:
table.data = np.column_stack((table.data,np.ones(len(table.data)))) # add single phase if no phase column given
if options.verbose: damask.util.croak('adding dummy phase info...')
# --------------- figure out size and grid ---------------------------------------------------------
@ -196,17 +147,10 @@ for name in filenames:
grain = table.data[:,colOri]
nGrains = len(np.unique(grain))
else:
if options.verbose: bg = damask.util.backgroundMessage(); bg.start() # start background messaging
elif inputtype == 'quaternion':
colPhase = -1 # column of phase data comes last
if options.verbose: bg.set_message('sorting positions...')
index = np.lexsort((table.data[:,0],table.data[:,1],table.data[:,2])) # index of position when sorting x fast, z slow
if options.verbose: bg.set_message('building KD tree...')
KDTree = scipy.spatial.KDTree((table.data[index,:3]-mincorner) / delta) # build KDTree with dX = dY = dZ = 1 and origin 0,0,0
statistics = {'global': 0, 'local': 0}
grain = -np.ones(N,dtype = 'int32') # initialize empty microstructure
orientations = [] # orientations
multiplicity = [] # orientation multiplicity (number of group members)
@ -215,87 +159,26 @@ for name in filenames:
existingGrains = np.arange(nGrains)
myPos = 0 # position (in list) of current grid point
tick = time.clock()
if options.verbose: bg.set_message('assigning grain IDs...')
for z in range(grid[2]):
for y in range(grid[1]):
for x in range(grid[0]):
if (myPos+1)%(N/500.) < 1:
time_delta = (time.clock()-tick) * (N - myPos) / myPos
if options.verbose: bg.set_message('(%02i:%02i:%02i) processing point %i of %i (grain count %i)...'
%(time_delta//3600,time_delta%3600//60,time_delta%60,myPos,N,nGrains))
myData = table.data[index[myPos]] # read data for current grid point
myPhase = int(myData[colPhase])
mySym = options.symmetry[min(myPhase,len(options.symmetry))-1] # take last specified option for all with higher index
if inputtype == 'eulers':
o = damask.Orientation(Eulers = myData[colOri:colOri+3]*toRadians,
symmetry = mySym)
elif inputtype == 'matrix':
o = damask.Orientation(matrix = myData[colOri:colOri+9].reshape(3,3),
symmetry = mySym)
elif inputtype == 'frame':
o = damask.Orientation(matrix = np.hstack((myData[colOri[0]:colOri[0]+3],
myData[colOri[1]:colOri[1]+3],
myData[colOri[2]:colOri[2]+3],
)).reshape(3,3),
symmetry = mySym)
elif inputtype == 'quaternion':
o = damask.Orientation(quaternion = myData[colOri:colOri+4],
symmetry = mySym)
o = damask.Rotation(myData[colOri:colOri+4])
cos_disorientations = -np.ones(1,dtype=float) # largest possible disorientation
closest_grain = -1 # invalid neighbor
if options.tolerance > 0.0: # only try to compress orientations if asked to
neighbors = np.array(KDTree.query_ball_point([x,y,z], 3)) # point indices within radius
# filter neighbors: skip myself, anyone further ahead (cannot yet have a grain ID), and other phases
neighbors = neighbors[(neighbors < myPos) & \
(table.data[index[neighbors],colPhase] == myPhase)]
grains = np.unique(grain[neighbors]) # unique grain IDs among valid neighbors
if len(grains) > 0: # check immediate neighborhood first
cos_disorientations = np.array([o.disorientation(orientations[grainID],
SST = False)[0].quaternion.q \
for grainID in grains]) # store disorientation per grainID
closest_grain = np.argmax(cos_disorientations) # grain among grains with closest orientation to myself
match = 'local'
if cos_disorientations[closest_grain] < threshold: # orientation not close enough?
grains = existingGrains[np.atleast_1d( (np.array(phases) == myPhase ) & \
(np.in1d(existingGrains,grains,invert=True)))] # other already identified grains (of my phase)
if len(grains) > 0:
cos_disorientations = np.array([o.disorientation(orientations[grainID],
SST = False)[0].quaternion.q \
for grainID in grains]) # store disorientation per grainID
closest_grain = np.argmax(cos_disorientations) # grain among grains with closest orientation to myself
match = 'global'
if cos_disorientations[closest_grain] >= threshold: # orientation now close enough?
grainID = grains[closest_grain]
grain[myPos] = grainID # assign myself to that grain ...
orientations[grainID] = damask.Orientation.average([orientations[grainID],o],
[multiplicity[grainID],1]) # update average orientation of best matching grain
multiplicity[grainID] += 1
statistics[match] += 1
else:
grain[myPos] = nGrains # assign new grain to me ...
nGrains += 1 # ... and update counter
orientations.append(o) # store new orientation for future comparison
multiplicity.append(1) # having single occurrence so far
phases.append(myPhase) # store phase info for future reporting
existingGrains = np.arange(nGrains) # update list of existing grains
grain[myPos] = nGrains # assign new grain to me ...
nGrains += 1 # ... and update counter
orientations.append(o) # store new orientation for future comparison
multiplicity.append(1) # having single occurrence so far
phases.append(myPhase) # store phase info for future reporting
existingGrains = np.arange(nGrains) # update list of existing grains
myPos += 1
if options.verbose:
bg.stop()
bg.join()
damask.util.croak("{} seconds total.\n{} local and {} global matches.".\
format(time.clock()-tick,statistics['local'],statistics['global']))
grain += 1 # offset from starting index 0 to 1

47
processing/pre/geom_grainGrowth.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
@ -49,7 +49,7 @@ parser.set_defaults(d = 1,
(options, filenames) = parser.parse_args()
options.immutable = map(int,options.immutable)
options.immutable = list(map(int,options.immutable))
getInterfaceEnergy = lambda A,B: np.float32((A*B != 0)*(A != B)*1.0) # 1.0 if A & B are distinct & nonzero, 0.0 otherwise
struc = ndimage.generate_binary_structure(3,1) # 3D von Neumann neighborhood
@ -70,9 +70,9 @@ for name in filenames:
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.croak(['grid a b c: {}'.format(' x '.join(map(str,info['grid']))),
'size x y z: {}'.format(' x '.join(map(str,info['size']))),
'origin x y z: {}'.format(' : '.join(map(str,info['origin']))),
damask.util.croak(['grid a b c: {}'.format(' x '.join(list(map(str,info['grid'])))),
'size x y z: {}'.format(' x '.join(list(map(str,info['size'])))),
'origin x y z: {}'.format(' : '.join(list(map(str,info['origin'])))),
'homogenization: {}'.format(info['homogenization']),
'microstructures: {}'.format(info['microstructures']),
])
@ -102,9 +102,9 @@ for name in filenames:
gauss = np.exp(-(X*X + Y*Y + Z*Z)/(2.0*options.d*options.d),dtype=np.float32) \
/np.power(2.0*np.pi*options.d*options.d,(3.0 - np.count_nonzero(info['grid'] == 1))/2.,dtype=np.float32)
gauss[:,:,:grid[2]/2:-1] = gauss[:,:,1:(grid[2]+1)/2] # trying to cope with uneven (odd) grid size
gauss[:,:grid[1]/2:-1,:] = gauss[:,1:(grid[1]+1)/2,:]
gauss[:grid[0]/2:-1,:,:] = gauss[1:(grid[0]+1)/2,:,:]
gauss[:,:,:grid[2]//2:-1] = gauss[:,:,1:(grid[2]+1)//2] # trying to cope with uneven (odd) grid size
gauss[:,:grid[1]//2:-1,:] = gauss[:,1:(grid[1]+1)//2,:]
gauss[:grid[0]//2:-1,:,:] = gauss[1:(grid[0]+1)//2,:,:]
gauss = np.fft.rfftn(gauss).astype(np.complex64)
for smoothIter in range(options.N):
@ -119,9 +119,9 @@ for name in filenames:
microstructure,i,axis=0), j,axis=1), k,axis=2)))
# periodically extend interfacial energy array by half a grid size in positive and negative directions
periodic_interfaceEnergy = np.tile(interfaceEnergy,(3,3,3))[grid[0]/2:-grid[0]/2,
grid[1]/2:-grid[1]/2,
grid[2]/2:-grid[2]/2]
periodic_interfaceEnergy = np.tile(interfaceEnergy,(3,3,3))[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2]
# transform bulk volume (i.e. where interfacial energy remained zero), store index of closest boundary voxel
index = ndimage.morphology.distance_transform_edt(periodic_interfaceEnergy == 0.,
@ -148,15 +148,15 @@ for name in filenames:
ndimage.morphology.binary_dilation(interfaceEnergy > 0.,
structure = struc,
iterations = int(round(options.d*2.))-1),# fat boundary
periodic_bulkEnergy[grid[0]/2:-grid[0]/2, # retain filled energy on fat boundary...
grid[1]/2:-grid[1]/2,
grid[2]/2:-grid[2]/2], # ...and zero everywhere else
periodic_bulkEnergy[grid[0]//2:-grid[0]//2, # retain filled energy on fat boundary...
grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2], # ...and zero everywhere else
0.)).astype(np.complex64) *
gauss).astype(np.float32)
periodic_diffusedEnergy = np.tile(diffusedEnergy,(3,3,3))[grid[0]/2:-grid[0]/2,
grid[1]/2:-grid[1]/2,
grid[2]/2:-grid[2]/2] # periodically extend the smoothed bulk energy
periodic_diffusedEnergy = np.tile(diffusedEnergy,(3,3,3))[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2] # periodically extend the smoothed bulk energy
# transform voxels close to interface region
@ -164,15 +164,15 @@ for name in filenames:
return_distances = False,
return_indices = True) # want index of closest bulk grain
periodic_microstructure = np.tile(microstructure,(3,3,3))[grid[0]/2:-grid[0]/2,
grid[1]/2:-grid[1]/2,
grid[2]/2:-grid[2]/2] # periodically extend the microstructure
periodic_microstructure = np.tile(microstructure,(3,3,3))[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2] # periodically extend the microstructure
microstructure = periodic_microstructure[index[0],
index[1],
index[2]].reshape(2*grid)[grid[0]/2:-grid[0]/2,
grid[1]/2:-grid[1]/2,
grid[2]/2:-grid[2]/2] # extent grains into interface region
index[2]].reshape(2*grid)[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2] # extent grains into interface region
# replace immutable microstructures with closest mutable ones
index = ndimage.morphology.distance_transform_edt(np.in1d(microstructure,options.immutable).reshape(grid),
@ -236,3 +236,4 @@ for name in filenames:
# --- output finalization --------------------------------------------------------------------------
table.close()

15
processing/pre/geom_rotate.py
View File

@ -52,13 +52,14 @@ parser.set_defaults(degrees = False,
if sum(x is not None for x in [options.rotation,options.eulers,options.matrix,options.quaternion]) != 1:
parser.error('not exactly one rotation specified...')
eulers = np.array(damask.orientation.Orientation(
quaternion = np.array(options.quaternion) if options.quaternion else None,
angleAxis = np.array(options.rotation) if options.rotation else None,
matrix = np.array(options.matrix) if options.matrix else None,
Eulers = np.array(options.eulers) if options.eulers else None,
degrees = options.degrees,
).asEulers(degrees=True))
if options.quaternion is not None:
eulers = damask.Rotation.fromQuaternion(np.array(options.quaternion)).asEulers(degrees=True)
if options.rotation is not None:
eulers = damask.Rotation.fromAxisAngle(np.array(options.rotation,degrees=True)).asEulers(degrees=True)
if options.matrix is not None:
eulers = damask.Rotation.fromMatrix(np.array(options.Matrix)).asEulers(degrees=True)
if options.eulers is not None:
eulers = damask.Rotation.fromEulers(np.array(options.eulers),degrees=True).asEulers(degrees=True)
# --- loop over input files -------------------------------------------------------------------------

14
processing/pre/geom_toTable.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys
@ -48,11 +48,11 @@ for name in filenames:
table.head_read()
info,extra_header = table.head_getGeom()
damask.util.croak(['grid a b c: %s'%(' x '.join(map(str,info['grid']))),
'size x y z: %s'%(' x '.join(map(str,info['size']))),
'origin x y z: %s'%(' : '.join(map(str,info['origin']))),
'homogenization: %i'%info['homogenization'],
'microstructures: %i'%info['microstructures'],
damask.util.croak(['grid a b c: {}'.format(' x '.join(list(map(str,info['grid'])))),
'size x y z: {}'.format(' x '.join(list(map(str,info['size'])))),
'origin x y z: {}'.format(' : '.join(list(map(str,info['origin'])))),
'homogenization: {}'.format(info['homogenization']),
'microstructures: {}'.format(info['microstructures']),
])
errors = []
@ -86,7 +86,7 @@ for name in filenames:
yy = np.tile(np.repeat(y,info['grid'][0] ),info['grid'][2])
zz = np.repeat(z,info['grid'][0]*info['grid'][1])
table.data = np.squeeze(np.dstack((xx,yy,zz,microstructure)))
table.data = np.squeeze(np.dstack((xx,yy,zz,microstructure)),axis=0)
table.data_writeArray()
# ------------------------------------------ finalize output ---------------------------------------

4
processing/pre/seeds_check.sh
View File

@ -2,9 +2,9 @@
for seeds in "$@"
do
vtk_pointcloud $seeds
vtk_pointCloud $seeds
vtk_addPointcloudData $seeds \
vtk_addPointCloudData $seeds \
--data microstructure,weight \
--inplace \
--vtk ${seeds%.*}.vtp \

17
processing/pre/seeds_fromDistribution.py
View File

@ -1,10 +1,11 @@
#!/usr/bin/env python2.7
#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import threading,time,os,sys,random
import numpy as np
from optparse import OptionParser
from cStringIO import StringIO
from io import StringIO
import binascii
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
@ -96,7 +97,7 @@ class myThread (threading.Thread):
perturbedGeomVFile = StringIO()
perturbedSeedsVFile.reset()
perturbedGeomVFile.write(damask.util.execute('geom_fromVoronoiTessellation '+
' -g '+' '.join(map(str, options.grid)),streamIn=perturbedSeedsVFile)[0])
' -g '+' '.join(list(map(str, options.grid))),streamIn=perturbedSeedsVFile)[0])
perturbedGeomVFile.reset()
#--- evaluate current seeds file ----------------------------------------------------------------------
@ -214,7 +215,7 @@ options = parser.parse_args()[0]
damask.util.report(scriptName,options.seedFile)
if options.randomSeed is None:
options.randomSeed = int(os.urandom(4).encode('hex'), 16)
options.randomSeed = int(binascii.hexlify(os.urandom(4)),16)
damask.util.croak(options.randomSeed)
delta = (options.scale/options.grid[0],options.scale/options.grid[1],options.scale/options.grid[2])
baseFile=os.path.splitext(os.path.basename(options.seedFile))[0]
@ -240,17 +241,17 @@ if os.path.isfile(os.path.splitext(options.seedFile)[0]+'.seeds'):
for line in initialSeedFile: bestSeedsVFile.write(line)
else:
bestSeedsVFile.write(damask.util.execute('seeds_fromRandom'+\
' -g '+' '.join(map(str, options.grid))+\
' -g '+' '.join(list(map(str, options.grid)))+\
' -r {:d}'.format(options.randomSeed)+\
' -N '+str(nMicrostructures))[0])
bestSeedsUpdate = time.time()
# ----------- tessellate initial seed file to get and evaluate geom file
bestSeedsVFile.reset()
bestSeedsVFile.seek(0)
initialGeomVFile = StringIO()
initialGeomVFile.write(damask.util.execute('geom_fromVoronoiTessellation '+
' -g '+' '.join(map(str, options.grid)),bestSeedsVFile)[0])
initialGeomVFile.reset()
' -g '+' '.join(list(map(str, options.grid))),bestSeedsVFile)[0])
initialGeomVFile.seek(0)
initialGeomTable = damask.ASCIItable(initialGeomVFile,None,labeled=False,readonly=True)
initialGeomTable.head_read()
info,devNull = initialGeomTable.head_getGeom()

16
processing/pre/seeds_fromRandom.py
View File

@ -28,7 +28,7 @@ def kdtree_search(cloud, queryPoints):
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [options]', description = """
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options', description = """
Distribute given number of points randomly within (a fraction of) the three-dimensional cube [0.0,0.0,0.0]--[1.0,1.0,1.0].
Reports positions with random crystal orientations in seeds file format to STDOUT.
@ -90,11 +90,7 @@ group.add_option( '-s',
'--selective',
action = 'store_true',
dest = 'selective',
help = 'selective picking of seed points from random seed points [%default]')
group.add_option( '--force',
action = 'store_true',
dest = 'force',
help = 'try selective picking despite large seed point number [%default]')
help = 'selective picking of seed points from random seed points')
group.add_option( '--distance',
dest = 'distance',
type = 'float', metavar = 'float',
@ -115,7 +111,6 @@ parser.set_defaults(randomSeed = None,
sigma = 0.05,
microstructure = 1,
selective = False,
force = False,
distance = 0.2,
numCandidates = 10,
format = None,
@ -148,10 +143,11 @@ for name in filenames:
errors = []
if gridSize == 0:
errors.append('zero grid dimension for {}.'.format(', '.join([['a','b','c'][x] for x in np.where(options.grid == 0)[0]])))
if options.N > gridSize/10.: errors.append('seed count exceeds 0.1 of grid points.')
if options.N > gridSize/10.:
remarks.append('seed count exceeds 0.1 of grid points.')
if options.selective and 4./3.*math.pi*(options.distance/2.)**3*options.N > 0.5:
(remarks if options.force else errors).append('maximum recommended seed point count for given distance is {}.{}'.
format(int(3./8./math.pi/(options.distance/2.)**3),'..'*options.force))
remarks.append('maximum recommended seed point count for given distance is {}.{}'.
format(int(3./8./math.pi/(options.distance/2.)**3)))
if remarks != []: damask.util.croak(remarks)
if errors != []:

125
python/damask/Lambert.py Normal file
View File

@ -0,0 +1,125 @@
# -*- coding: UTF-8 no BOM -*-
####################################################################################################
# Code below available according to the followin conditions on https://github.com/MarDiehl/3Drotations
####################################################################################################
# Copyright (c) 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH
# Copyright (c) 2013-2014, Marc De Graef/Carnegie Mellon University
# All rights reserved.
#
# Redistribution and use in source and binary forms, with or without modification, are
# permitted provided that the following conditions are met:
#
# - Redistributions of source code must retain the above copyright notice, this list
# of conditions and the following disclaimer.
# - Redistributions in binary form must reproduce the above copyright notice, this
# list of conditions and the following disclaimer in the documentation and/or
# other materials provided with the distribution.
# - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
# of its contributors may be used to endorse or promote products derived from
# this software without specific prior written permission.
#
# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
# AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
# IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
# ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
# LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
# DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
# SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
# OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
# USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
####################################################################################################
import numpy as np
sc = np.pi**(1./6.)/6.**(1./6.)
beta = np.pi**(5./6.)/6.**(1./6.)/2.
R1 = (3.*np.pi/4.)**(1./3.)
def CubeToBall(cube):
if np.abs(np.max(cube))>np.pi**(2./3.) * 0.5:
raise ValueError
# transform to the sphere grid via the curved square, and intercept the zero point
if np.allclose(cube,0.0,rtol=0.0,atol=1.0e-300):
ball = np.zeros(3)
else:
# get pyramide and scale by grid parameter ratio
p = GetPyramidOrder(cube)
XYZ = cube[p] * sc
# intercept all the points along the z-axis
if np.allclose(XYZ[0:2],0.0,rtol=0.0,atol=1.0e-300):
ball = np.array([0.0, 0.0, np.sqrt(6.0/np.pi) * XYZ[2]])
else:
order = [1,0] if np.abs(XYZ[1]) <= np.abs(XYZ[0]) else [0,1]
q = np.pi/12.0 * XYZ[order[0]]/XYZ[order[1]]
c = np.cos(q)
s = np.sin(q)
q = R1*2.0**0.25/beta * XYZ[order[1]] / np.sqrt(np.sqrt(2.0)-c)
T = np.array([ (np.sqrt(2.0)*c - 1.0), np.sqrt(2.0) * s]) * q
# transform to sphere grid (inverse Lambert)
# note that there is no need to worry about dividing by zero, since XYZ[2] can not become zero
c = np.sum(T**2)
s = c * np.pi/24.0 /XYZ[2]**2
c = c * np.sqrt(np.pi/24.0)/XYZ[2]
q = np.sqrt( 1.0 - s )
ball = np.array([ T[order[1]] * q, T[order[0]] * q, np.sqrt(6.0/np.pi) * XYZ[2] - c ])
# reverse the coordinates back to the regular order according to the original pyramid number
ball = ball[p]
return ball
def BallToCube(ball):
rs = np.linalg.norm(ball)
if rs > R1:
raise ValueError
if np.allclose(ball,0.0,rtol=0.0,atol=1.0e-300):
cube = np.zeros(3)
else:
p = GetPyramidOrder(ball)
xyz3 = ball[p]
# inverse M_3
xyz2 = xyz3[0:2] * np.sqrt( 2.0*rs/(rs+np.abs(xyz3[2])) )
# inverse M_2
qxy = np.sum(xyz2**2)
if np.isclose(qxy,0.0,rtol=0.0,atol=1.0e-300):
Tinv = np.zeros(2)
else:
q2 = qxy + np.max(np.abs(xyz2))**2
sq2 = np.sqrt(q2)
q = (beta/np.sqrt(2.0)/R1) * np.sqrt(q2*qxy/(q2-np.max(np.abs(xyz2))*sq2))
tt = np.clip((np.min(np.abs(xyz2))**2+np.max(np.abs(xyz2))*sq2)/np.sqrt(2.0)/qxy,-1.0,1.0)
Tinv = np.array([1.0,np.arccos(tt)/np.pi*12.0]) if np.abs(xyz2[1]) <= np.abs(xyz2[0]) else \
np.array([np.arccos(tt)/np.pi*12.0,1.0])
Tinv = q * np.where(xyz2<0.0,-Tinv,Tinv)
# inverse M_1
cube = np.array([ Tinv[0], Tinv[1], (-1.0 if xyz3[2] < 0.0 else 1.0) * rs / np.sqrt(6.0/np.pi) ]) /sc
# reverse the coordinates back to the regular order according to the original pyramid number
cube = cube[p]
return cube
def GetPyramidOrder(xyz):
if (abs(xyz[0])<= xyz[2]) and (abs(xyz[1])<= xyz[2]) or \
(abs(xyz[0])<=-xyz[2]) and (abs(xyz[1])<=-xyz[2]):
return [0,1,2]
elif (abs(xyz[2])<= xyz[0]) and (abs(xyz[1])<= xyz[0]) or \
(abs(xyz[2])<=-xyz[0]) and (abs(xyz[1])<=-xyz[0]):
return [1,2,0]
elif (abs(xyz[0])<= xyz[1]) and (abs(xyz[2])<= xyz[1]) or \
(abs(xyz[0])<=-xyz[1]) and (abs(xyz[2])<=-xyz[1]):
return [2,0,1]

2
python/damask/__init__.py
View File

@ -13,7 +13,7 @@ from .asciitable import ASCIItable # noqa
from .config import Material # noqa
from .colormaps import Colormap, Color # noqa
from .orientation import Quaternion, Symmetry, Orientation # noqa
from .orientation import Symmetry, Lattice, Rotation, Orientation # noqa
#from .block import Block # only one class
from .result import Result # noqa

23
python/damask/config/material.py
View File

@ -77,18 +77,6 @@ class Texture(Section):
)
)
if multiKey == 'fiber':
self.add_multiKey(multiKey,'alpha1 %g\talpha2 %g\tbeta1 %g\tbeta2 %g\tscatter %g\tfraction %g'%(
properties['eulers'][0],
properties['eulers'][1],
properties['eulers'][2],
properties['eulers'][3],
scatter,
fraction,
)
)
class Material():
"""Reads, manipulates and writes material.config files"""
@ -97,10 +85,10 @@ class Material():
"""Generates ordered list of parts"""
self.parts = [
'homogenization',
'microstructure',
'crystallite',
'phase',
'texture',
'microstructure',
]
self.data = {\
'homogenization': {'__order__': []},
@ -117,15 +105,12 @@ class Material():
for part in self.parts:
if self.verbose: print('processing <{}>'.format(part))
me += ['',
'#-----------------------------#',
'#'*100,
'<{}>'.format(part),
'#-----------------------------#',
'#'*100,
]
for section in self.data[part]['__order__']:
me += ['',
'[{}] {}'.format(section,'#'*max(0,27-len(section))),
'',
]
me += ['[{}] {}'.format(section,'#'+'-'*max(0,96-len(section)))]
for key in self.data[part][section]['__order__']:
if key.startswith('(') and key.endswith(')'): # multiple (key)
me += ['{}\t{}'.format(key,' '.join(values)) for values in self.data[part][section][key]]

1917
python/damask/orientation.py
View File

File diff suppressed because it is too large Load Diff

13
python/damask/solver/abaqus.py
View File

@ -2,7 +2,7 @@
from .solver import Solver
import damask
import subprocess,re
import subprocess
class Abaqus(Solver):
@ -15,14 +15,13 @@ class Abaqus(Solver):
def return_run_command(self,model):
env=damask.Environment()
shortVersion = re.sub('[\.,-]', '',self.version)
try:
cmd='abq'+shortVersion
subprocess.check_output(['abq'+shortVersion,'information=release'])
cmd='abq'+self.version
subprocess.check_output([cmd,'information=release'])
except OSError: # link to abqXXX not existing
cmd='abaqus'
process = subprocess.Popen(['abaqus','information=release'],stdout = subprocess.PIPE,stderr = subprocess.PIPE)
detectedVersion = process.stdout.readlines()[1].split()[1]
detectedVersion = process.stdout.readlines()[1].split()[1].decode('utf-8')
if self.version != detectedVersion:
raise Exception('found Abaqus version %s, but requested %s'%(detectedVersion,self.version))
return '%s -job %s -user %s/src/DAMASK_abaqus interactive'%(cmd,model,env.rootDir())
raise Exception('found Abaqus version {}, but requested {}'.format(detectedVersion,self.version))
return '{} -job {} -user {}/src/DAMASK_abaqus interactive'.format(cmd,model,env.rootDir())

57
src/CMakeLists.txt
View File

@ -7,6 +7,7 @@ endif()
# The dependency detection in CMake is not functioning for Fortran,
# hence we declare the dependencies from top to bottom in the following
add_library(C_ROUTINES OBJECT "C_routines.c")
set(OBJECTFILES $<TARGET_OBJECTS:C_ROUTINES>)
@ -17,6 +18,10 @@ list(APPEND OBJECTFILES $<TARGET_OBJECTS:SYSTEM_ROUTINES>)
add_library(PREC OBJECT "prec.f90")
list(APPEND OBJECTFILES $<TARGET_OBJECTS:PREC>)
add_library(ELEMENT OBJECT "element.f90")
add_dependencies(ELEMENT PREC)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:ELEMENT>)
add_library(QUIT OBJECT "quit.f90")
add_dependencies(QUIT PREC)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:QUIT>)
@ -34,7 +39,7 @@ add_dependencies(NUMERICS IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:NUMERICS>)
add_library(DEBUG OBJECT "debug.f90")
add_dependencies(DEBUG NUMERICS)
add_dependencies(DEBUG IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DEBUG>)
add_library(DAMASK_CONFIG OBJECT "config.f90")
@ -42,7 +47,7 @@ add_dependencies(DAMASK_CONFIG DEBUG)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_CONFIG>)
add_library(HDF5_UTILITIES OBJECT "HDF5_utilities.f90")
add_dependencies(HDF5_UTILITIES DAMASK_CONFIG)
add_dependencies(HDF5_UTILITIES DAMASK_CONFIG NUMERICS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:HDF5_UTILITIES>)
add_library(RESULTS OBJECT "results.f90")
@ -50,34 +55,50 @@ add_dependencies(RESULTS HDF5_UTILITIES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:RESULTS>)
add_library(FEsolving OBJECT "FEsolving.f90")
add_dependencies(FEsolving RESULTS)
add_dependencies(FEsolving DEBUG)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEsolving>)
add_library(DAMASK_MATH OBJECT "math.f90")
add_dependencies(DAMASK_MATH FEsolving)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_MATH>)
add_library(MATH OBJECT "math.f90")
add_dependencies(MATH NUMERICS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MATH>)
add_library(QUATERNIONS OBJECT "quaternions.f90")
add_dependencies(QUATERNIONS MATH)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:QUATERNIONS>)
add_library(LAMBERT OBJECT "Lambert.f90")
add_dependencies(LAMBERT MATH)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:LAMBERT>)
add_library(ROTATIONS OBJECT "rotations.f90")
add_dependencies(ROTATIONS LAMBERT QUATERNIONS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:ROTATIONS>)
add_library(MESH_BASE OBJECT "mesh_base.f90")
add_dependencies(MESH_BASE ELEMENT)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH_BASE>)
# SPECTRAL solver and FEM solver use different mesh files
if (PROJECT_NAME STREQUAL "DAMASK_spectral")
add_library(MESH OBJECT "mesh.f90")
add_dependencies(MESH DAMASK_MATH)
add_library(MESH OBJECT "mesh_grid.f90")
add_dependencies(MESH MESH_BASE MATH FEsolving)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH>)
elseif (PROJECT_NAME STREQUAL "DAMASK_FEM")
add_library(FEZoo OBJECT "FEM_zoo.f90")
add_dependencies(FEZoo DAMASK_MATH)
add_dependencies(FEZoo IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEZoo>)
add_library(MESH OBJECT "meshFEM.f90")
add_dependencies(MESH FEZoo)
add_library(MESH OBJECT "mesh_FEM.f90")
add_dependencies(MESH FEZoo MESH_BASE MATH FEsolving)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH>)
endif()
add_library(MATERIAL OBJECT "material.f90")
add_dependencies(MATERIAL MESH DAMASK_CONFIG)
add_dependencies(MATERIAL MESH DAMASK_CONFIG ROTATIONS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MATERIAL>)
add_library(DAMASK_HELPERS OBJECT "lattice.f90")
add_dependencies(DAMASK_HELPERS MATERIAL)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_HELPERS>)
add_library(LATTICE OBJECT "lattice.f90")
add_dependencies(LATTICE MATERIAL)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:LATTICE>)
# For each modular section
add_library (PLASTIC OBJECT
@ -88,14 +109,14 @@ add_library (PLASTIC OBJECT
"plastic_kinematichardening.f90"
"plastic_nonlocal.f90"
"plastic_none.f90")
add_dependencies(PLASTIC DAMASK_HELPERS)
add_dependencies(PLASTIC LATTICE RESULTS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:PLASTIC>)
add_library (KINEMATICS OBJECT
"kinematics_cleavage_opening.f90"
"kinematics_slipplane_opening.f90"
"kinematics_thermal_expansion.f90")
add_dependencies(KINEMATICS DAMASK_HELPERS)
add_dependencies(KINEMATICS LATTICE RESULTS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:KINEMATICS>)
add_library (SOURCE OBJECT
@ -105,7 +126,7 @@ add_library (SOURCE OBJECT
"source_damage_isoDuctile.f90"
"source_damage_anisoBrittle.f90"
"source_damage_anisoDuctile.f90")
add_dependencies(SOURCE DAMASK_HELPERS)
add_dependencies(SOURCE LATTICE RESULTS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SOURCE>)
add_library(CONSTITUTIVE OBJECT "constitutive.f90")

15
src/CPFEM.f90
View File

@ -140,8 +140,7 @@ subroutine CPFEM_init
restartRead, &
modelName
use mesh, only: &
mesh_NcpElems, &
mesh_maxNips
theMesh
use material, only: &
material_phase, &
homogState, &
@ -168,10 +167,9 @@ subroutine CPFEM_init
flush(6)
endif mainProcess
! initialize stress and jacobian to zero
allocate(CPFEM_cs(6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_cs = 0.0_pReal
allocate(CPFEM_dcsdE(6,6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_dcsdE = 0.0_pReal
allocate(CPFEM_dcsdE_knownGood(6,6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_dcsdE_knownGood = 0.0_pReal
allocate(CPFEM_cs( 6,theMesh%elem%nIPs,theMesh%Nelems), source= 0.0_pReal)
allocate(CPFEM_dcsdE( 6,6,theMesh%elem%nIPs,theMesh%Nelems), source= 0.0_pReal)
allocate(CPFEM_dcsdE_knownGood(6,6,theMesh%elem%nIPs,theMesh%Nelems), source= 0.0_pReal)
! *** restore the last converged values of each essential variable from the binary file
if (restartRead) then
@ -289,8 +287,7 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
math_6toSym33
use mesh, only: &
mesh_FEasCP, &
mesh_NcpElems, &
mesh_maxNips, &
theMesh, &
mesh_element
use material, only: &
microstructure_elemhomo, &
@ -401,7 +398,7 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
enddo; enddo
if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0_pInt) then
write(6,'(a)') '<< CPFEM >> aging states'
if (debug_e <= mesh_NcpElems .and. debug_i <= mesh_maxNips) then
if (debug_e <= theMesh%Nelems .and. debug_i <= theMesh%elem%nIPs) then
write(6,'(a,1x,i8,1x,i2,1x,i4,/,(12x,6(e20.8,1x)),/)') &
'<< CPFEM >> aged state of elFE ip grain',debug_e, debug_i, 1, &
plasticState(phaseAt(1,debug_i,debug_e))%state(:,phasememberAt(1,debug_i,debug_e))

2
src/CPFEM2.f90
View File

@ -95,8 +95,6 @@ subroutine CPFEM_init
use prec, only: &
pInt, pReal, pLongInt
use IO, only: &
IO_read_realFile,&
IO_read_intFile, &
IO_timeStamp, &
IO_error
use numerics, only: &

10
src/C_routines.c
View File

@ -6,9 +6,11 @@
#include <sys/stat.h>
#include <stdio.h>
#include <string.h>
#include <signal.h>
/* http://stackoverflow.com/questions/30279228/is-there-an-alternative-to-getcwd-in-fortran-2003-2008 */
int isdirectory_c(const char *dir){
struct stat statbuf;
if(stat(dir, &statbuf) != 0) /* error */
@ -44,3 +46,11 @@ void gethostname_c(char hostname[], int *stat){
int chdir_c(const char *dir){
return chdir(dir);
}
void signalusr1_c(void (*handler)(int)){
signal(SIGUSR1, handler);
}
void signalusr2_c(void (*handler)(int)){
signal(SIGUSR2, handler);
}

34
src/DAMASK_abaqus.f
View File

@ -30,6 +30,11 @@ contains
!> @brief reports and sets working directory
!--------------------------------------------------------------------------------------------------
subroutine DAMASK_interface_init
#if __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
compiler_options
#endif
use ifport, only: &
CHDIR
@ -40,16 +45,25 @@ subroutine DAMASK_interface_init
character(len=256) :: wd
call date_and_time(values = dateAndTime)
write(6,'(/,a)') ' <<<+- DAMASK_abaqus_std -+>>>'
write(6,'(/,a)') ' Roters et al., Computational Materials Science, 2018'
write(6,'(/,a)') ' Version: '//DAMASKVERSION
write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',&
dateAndTime(2),'/',&
dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',&
dateAndTime(6),':',&
dateAndTime(7)
write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>'
write(6,'(/,a)') ' <<<+- DAMASK_abaqus -+>>>'
write(6,'(/,a)') ' Roters et al., Computational Materials Science 158, 2018, 420-478'
write(6,'(a,/)') ' https://doi.org/10.1016/j.commatsci.2018.04.030'
write(6,'(a,/)') ' Version: '//DAMASKVERSION
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
#if __INTEL_COMPILER >= 1800
write(6,*) 'Compiled with: ', compiler_version()
write(6,*) 'Compiler options: ', compiler_options()
#else
write(6,'(a,i4.4,a,i8.8)') ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
', build date :', __INTEL_COMPILER_BUILD_DATE
#endif
write(6,*) 'Compiled on ', __DATE__,' at ',__TIME__
write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
call getoutdir(wd, lenOutDir)
ierr = CHDIR(wd)

81
src/DAMASK_interface.f90
View File

@ -12,9 +12,9 @@
module DAMASK_interface
use prec, only: &
pInt
implicit none
private
logical, public, protected :: SIGUSR1,SIGUSR2
integer(pInt), public, protected :: &
interface_restartInc = 0_pInt !< Increment at which calculation starts
character(len=1024), public, protected :: &
@ -42,6 +42,8 @@ contains
subroutine DAMASK_interface_init()
use, intrinsic :: &
iso_fortran_env
use :: &
iso_c_binding
#include <petsc/finclude/petscsys.h>
#if defined(__GFORTRAN__) && __GNUC__ < 5
===================================================================================================
@ -81,6 +83,8 @@ subroutine DAMASK_interface_init()
use PETScSys
use system_routines, only: &
signalusr1_C, &
signalusr2_C, &
getHostName, &
getCWD
@ -139,16 +143,27 @@ subroutine DAMASK_interface_init()
call date_and_time(values = dateAndTime)
write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>'
write(6,'(a,/)') ' Roters et al., Computational Materials Science, 2018'
write(6,'(/,a)') ' Version: '//DAMASKVERSION
write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',&
dateAndTime(2),'/',&
dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',&
dateAndTime(6),':',&
dateAndTime(7)
write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize
#include "compilation_info.f90"
write(6,'(/,a)') ' Roters et al., Computational Materials Science 158, 2018, 420-478'
write(6,'(a,/)') ' https://doi.org/10.1016/j.commatsci.2018.04.030'
write(6,'(a,/)') ' Version: '//DAMASKVERSION
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
write(6,*) 'Compiled with: ', compiler_version()
write(6,*) 'Compiler options: ', compiler_options()
#elif defined(__INTEL_COMPILER)
write(6,'(a,i4.4,a,i8.8)') ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
', build date :', __INTEL_COMPILER_BUILD_DATE
#elif defined(__PGI)
write(6,'(a,i4.4,a,i8.8)') ' Compiled with PGI fortran version :', __PGIC__,&
'.', __PGIC_MINOR__
#endif
write(6,*) 'Compiled on ', __DATE__,' at ',__TIME__
write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
call get_command(commandLine)
chunkPos = IIO_stringPos(commandLine)
@ -215,9 +230,11 @@ subroutine DAMASK_interface_init()
call get_environment_variable('USER',userName)
! ToDo: https://stackoverflow.com/questions/8953424/how-to-get-the-username-in-c-c-in-linux
write(6,'(a,a)') ' Host name: ', trim(getHostName())
write(6,'(a,a)') ' User name: ', trim(userName)
write(6,'(a,a)') ' Command line call: ', trim(commandLine)
write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize
write(6,'(a,a)') ' Host name: ', trim(getHostName())
write(6,'(a,a)') ' User name: ', trim(userName)
write(6,'(/a,a)') ' Command line call: ', trim(commandLine)
if (len(trim(workingDirArg)) > 0) &
write(6,'(a,a)') ' Working dir argument: ', trim(workingDirArg)
write(6,'(a,a)') ' Geometry argument: ', trim(geometryArg)
@ -229,6 +246,12 @@ subroutine DAMASK_interface_init()
if (interface_restartInc > 0_pInt) &
write(6,'(a,i6.6)') ' Restart from increment: ', interface_restartInc
call signalusr1_c(c_funloc(setSIGUSR1))
call signalusr2_c(c_funloc(setSIGUSR2))
SIGUSR1 = .false.
SIGUSR2 = .false.
end subroutine DAMASK_interface_init
@ -412,6 +435,35 @@ character(len=1024) function makeRelativePath(a,b)
end function makeRelativePath
!--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR1 to .true. if program receives SIGUSR1
!--------------------------------------------------------------------------------------------------
subroutine setSIGUSR1(signal) bind(C)
use :: iso_c_binding
implicit none
integer(C_INT), value :: signal
SIGUSR1 = .true.
write(6,*) 'received signal ',signal, 'set SIGUSR1'
end subroutine setSIGUSR1
!--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR2 to .true. if program receives SIGUSR2
!--------------------------------------------------------------------------------------------------
subroutine setSIGUSR2(signal) bind(C)
use :: iso_c_binding
implicit none
integer(C_INT), value :: signal
SIGUSR2 = .true.
write(6,*) 'received signal ',signal, 'set SIGUSR2'
end subroutine setSIGUSR2
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_stringValue for documentation
@ -469,7 +521,6 @@ pure function IIO_stringPos(string)
do while (verify(string(right+1:),SEP)>0)
left = right + verify(string(right+1:),SEP)
right = left + scan(string(left:),SEP) - 2
if ( string(left:left) == '#' ) exit
IIO_stringPos = [IIO_stringPos,int(left, pInt), int(right, pInt)]
IIO_stringPos(1) = IIO_stringPos(1)+1_pInt
enddo

42
src/DAMASK_marc.f90
View File

@ -43,6 +43,11 @@ contains
!> @brief reports and sets working directory
!--------------------------------------------------------------------------------------------------
subroutine DAMASK_interface_init
#if __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
compiler_options
#endif
use ifport, only: &
CHDIR
@ -53,17 +58,26 @@ subroutine DAMASK_interface_init
character(len=1024) :: wd
call date_and_time(values = dateAndTime)
write(6,'(/,a)') ' <<<+- DAMASK_Marc -+>>>'
write(6,'(/,a)') ' Roters et al., Computational Materials Science, 2018'
write(6,'(/,a)') ' Version: '//DAMASKVERSION
write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',&
dateAndTime(2),'/',&
dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',&
dateAndTime(6),':',&
dateAndTime(7)
write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>'
#include "compilation_info.f90"
write(6,'(/,a)') ' <<<+- DAMASK_abaqus -+>>>'
write(6,'(/,a)') ' Roters et al., Computational Materials Science 158, 2018, 420-478'
write(6,'(a,/)') ' https://doi.org/10.1016/j.commatsci.2018.04.030'
write(6,'(a,/)') ' Version: '//DAMASKVERSION
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
#if __INTEL_COMPILER >= 1800
write(6,*) 'Compiled with: ', compiler_version()
write(6,*) 'Compiler options: ', compiler_options()
#else
write(6,'(a,i4.4,a,i8.8)') ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
', build date :', __INTEL_COMPILER_BUILD_DATE
#endif
write(6,*) 'Compiled on ', __DATE__,' at ',__TIME__
write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
inquire(5, name=wd) ! determine inputputfile
wd = wd(1:scan(wd,'/',back=.true.))
ierr = CHDIR(wd)
@ -134,6 +148,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
debug_info, &
debug_reset
use mesh, only: &
theMesh, &
mesh_FEasCP, &
mesh_element, &
mesh_node0, &
@ -141,8 +156,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
mesh_Ncellnodes, &
mesh_cellnode, &
mesh_build_cellnodes, &
mesh_build_ipCoordinates, &
FE_Nnodes
mesh_build_ipCoordinates
use CPFEM, only: &
CPFEM_general, &
CPFEM_init_done, &
@ -314,7 +328,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
computationMode = ior(computationMode,CPFEM_BACKUPJACOBIAN) ! collect and backup Jacobian after convergence
lastIncConverged = .false. ! reset flag
endif
do node = 1,FE_Nnodes(mesh_element(2,cp_en))
do node = 1,theMesh%elem%nNodes
CPnodeID = mesh_element(4_pInt+node,cp_en)
mesh_node(1:ndeg,CPnodeID) = mesh_node0(1:ndeg,CPnodeID) + numerics_unitlength * dispt(1:ndeg,node)
enddo

9
src/FEM_utilities.f90
View File

@ -162,7 +162,6 @@ subroutine utilities_init()
character(len=1024) :: petsc_optionsPhysics
integer(pInt) :: dimPlex
integer(pInt) :: headerID = 205_pInt
PetscInt, allocatable :: nEntities(:), nOutputCells(:), nOutputNodes(:)
PetscInt :: dim
PetscErrorCode :: ierr
@ -213,13 +212,6 @@ subroutine utilities_init()
nOutputCells(worldrank+1) = count(material_homog > 0_pInt)
call MPI_Allreduce(MPI_IN_PLACE,nOutputNodes,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)
call MPI_Allreduce(MPI_IN_PLACE,nOutputCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)
if (worldrank == 0_pInt) then
open(unit=headerID, file=trim(getSolverJobName())//'.header', &
form='FORMATTED', status='REPLACE')
write(headerID, '(a,i0)') 'dimension : ', dimPlex
write(headerID, '(a,i0)') 'number of nodes : ', sum(nOutputNodes)
write(headerID, '(a,i0)') 'number of cells : ', sum(nOutputCells)
endif
end subroutine utilities_init
@ -503,7 +495,6 @@ subroutine utilities_indexActiveSet(field,section,x_local,f_local,localIS,global
CHKERRQ(ierr)
call ISDestroy(dummyIS,ierr); CHKERRQ(ierr)
endif
deallocate(localIndices)
end subroutine utilities_indexActiveSet

4
src/FEM_zoo.f90
View File

@ -9,11 +9,11 @@ module FEM_Zoo
private
integer(pInt), parameter, public:: &
maxOrder = 5 !< current max interpolation set at cubic (intended to be arbitrary)
real(pReal), dimension(2,3), private, protected :: &
real(pReal), dimension(2,3), private, parameter :: &
triangle = reshape([-1.0_pReal, -1.0_pReal, &
1.0_pReal, -1.0_pReal, &
-1.0_pReal, 1.0_pReal], shape=[2,3])
real(pReal), dimension(3,4), private, protected :: &
real(pReal), dimension(3,4), private, parameter :: &
tetrahedron = reshape([-1.0_pReal, -1.0_pReal, -1.0_pReal, &
1.0_pReal, -1.0_pReal, -1.0_pReal, &
-1.0_pReal, 1.0_pReal, -1.0_pReal, &

2759
src/HDF5_utilities.f90
View File

File diff suppressed because it is too large Load Diff

888
src/IO.f90
View File

File diff suppressed because it is too large Load Diff

217
src/Lambert.f90 Normal file
View File

@ -0,0 +1,217 @@
! ###################################################################
! Copyright (c) 2013-2015, Marc De Graef/Carnegie Mellon University
! Modified 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH
! All rights reserved.
!
! Redistribution and use in source and binary forms, with or without modification, are
! permitted provided that the following conditions are met:
!
! - Redistributions of source code must retain the above copyright notice, this list
! of conditions and the following disclaimer.
! - Redistributions in binary form must reproduce the above copyright notice, this
! list of conditions and the following disclaimer in the documentation and/or
! other materials provided with the distribution.
! - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
! of its contributors may be used to endorse or promote products derived from
! this software without specific prior written permission.
!
! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
! AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
! IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
! ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
! LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
! DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
! CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
! OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
! USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
! ###################################################################
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Mapping homochoric <-> cubochoric
!
!> @details
!> D. Rosca, A. Morawiec, and M. De Graef. “A new method of constructing a grid
!> in the space of 3D rotations and its applications to texture analysis”.
!> Modeling and Simulations in Materials Science and Engineering 22, 075013 (2014).
!--------------------------------------------------------------------------
module Lambert
use math
use prec, only: &
pReal
implicit none
private
real(pReal), parameter, private :: &
SPI = sqrt(PI), &
PREF = sqrt(6.0_pReal/PI), &
A = PI**(5.0_pReal/6.0_pReal)/6.0_pReal**(1.0_pReal/6.0_pReal), &
AP = PI**(2.0_pReal/3.0_pReal), &
SC = A/AP, &
BETA = A/2.0_pReal, &
R1 = (3.0_pReal*PI/4.0_pReal)**(1.0_pReal/3.0_pReal), &
R2 = sqrt(2.0_pReal), &
PI12 = PI/12.0_pReal, &
PREK = R1 * 2.0_pReal**(1.0_pReal/4.0_pReal)/BETA
public :: &
LambertCubeToBall, &
LambertBallToCube
private :: &
GetPyramidOrder
contains
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief map from 3D cubic grid to 3D ball
!--------------------------------------------------------------------------
function LambertCubeToBall(cube) result(ball)
use, intrinsic :: IEEE_ARITHMETIC
use prec, only: &
pInt, &
dEq0
implicit none
real(pReal), intent(in), dimension(3) :: cube
real(pReal), dimension(3) :: ball, LamXYZ, XYZ
real(pReal) :: T(2), c, s, q
real(pReal), parameter :: eps = 1.0e-8_pReal
integer(pInt), dimension(3) :: p
integer(pInt), dimension(2) :: order
if (maxval(abs(cube)) > AP/2.0+eps) then
ball = IEEE_value(cube,IEEE_positive_inf)
return
end if
! transform to the sphere grid via the curved square, and intercept the zero point
center: if (all(dEq0(cube))) then
ball = 0.0_pReal
else center
! get pyramide and scale by grid parameter ratio
p = GetPyramidOrder(cube)
XYZ = cube(p) * sc
! intercept all the points along the z-axis
special: if (all(dEq0(XYZ(1:2)))) then
LamXYZ = [ 0.0_pReal, 0.0_pReal, pref * XYZ(3) ]
else special
order = merge( [2,1], [1,2], abs(XYZ(2)) <= abs(XYZ(1))) ! order of absolute values of XYZ
q = PI12 * XYZ(order(1))/XYZ(order(2)) ! smaller by larger
c = cos(q)
s = sin(q)
q = prek * XYZ(order(2))/ sqrt(R2-c)
T = [ (R2*c - 1.0), R2 * s] * q
! transform to sphere grid (inverse Lambert)
! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero]
c = sum(T**2)
s = Pi * c/(24.0*XYZ(3)**2)
c = sPi * c / sqrt(24.0_pReal) / XYZ(3)
q = sqrt( 1.0 - s )
LamXYZ = [ T(order(2)) * q, T(order(1)) * q, pref * XYZ(3) - c ]
endif special
! reverse the coordinates back to the regular order according to the original pyramid number
ball = LamXYZ(p)
endif center
end function LambertCubeToBall
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief map from 3D ball to 3D cubic grid
!--------------------------------------------------------------------------
pure function LambertBallToCube(xyz) result(cube)
use, intrinsic :: IEEE_ARITHMETIC, only:&
IEEE_positive_inf, &
IEEE_value
use prec, only: &
pInt, &
dEq0
implicit none
real(pReal), intent(in), dimension(3) :: xyz
real(pReal), dimension(3) :: cube, xyz1, xyz3
real(pReal), dimension(2) :: Tinv, xyz2
real(pReal) :: rs, qxy, q2, sq2, q, tt
integer(pInt), dimension(3) :: p
rs = norm2(xyz)
if (rs > R1) then
cube = IEEE_value(cube,IEEE_positive_inf)
return
endif
center: if (all(dEq0(xyz))) then
cube = 0.0_pReal
else center
p = GetPyramidOrder(xyz)
xyz3 = xyz(p)
! inverse M_3
xyz2 = xyz3(1:2) * sqrt( 2.0*rs/(rs+abs(xyz3(3))) )
! inverse M_2
qxy = sum(xyz2**2)
special: if (dEq0(qxy)) then
Tinv = 0.0
else special
q2 = qxy + maxval(abs(xyz2))**2
sq2 = sqrt(q2)
q = (beta/R2/R1) * sqrt(q2*qxy/(q2-maxval(abs(xyz2))*sq2))
tt = (minval(abs(xyz2))**2+maxval(abs(xyz2))*sq2)/R2/qxy
Tinv = q * sign(1.0,xyz2) * merge([ 1.0_pReal, acos(math_clip(tt,-1.0_pReal,1.0_pReal))/PI12], &
[ acos(math_clip(tt,-1.0_pReal,1.0_pReal))/PI12, 1.0_pReal], &
abs(xyz2(2)) <= abs(xyz2(1)))
endif special
! inverse M_1
xyz1 = [ Tinv(1), Tinv(2), sign(1.0,xyz3(3)) * rs / pref ] /sc
! reverst the coordinates back to the regular order according to the original pyramid number
cube = xyz1(p)
endif center
end function LambertBallToCube
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief determine to which pyramid a point in a cubic grid belongs
!--------------------------------------------------------------------------
pure function GetPyramidOrder(xyz)
use prec, only: &
pInt
implicit none
real(pReal),intent(in),dimension(3) :: xyz
integer(pInt), dimension(3) :: GetPyramidOrder
if (((abs(xyz(1)) <= xyz(3)).and.(abs(xyz(2)) <= xyz(3))) .or. &
((abs(xyz(1)) <= -xyz(3)).and.(abs(xyz(2)) <= -xyz(3)))) then
GetPyramidOrder = [1,2,3]
else if (((abs(xyz(3)) <= xyz(1)).and.(abs(xyz(2)) <= xyz(1))) .or. &
((abs(xyz(3)) <= -xyz(1)).and.(abs(xyz(2)) <= -xyz(1)))) then
GetPyramidOrder = [2,3,1]
else if (((abs(xyz(1)) <= xyz(2)).and.(abs(xyz(3)) <= xyz(2))) .or. &
((abs(xyz(1)) <= -xyz(2)).and.(abs(xyz(3)) <= -xyz(2)))) then
GetPyramidOrder = [3,1,2]
else
GetPyramidOrder = -1 ! should be impossible, but might simplify debugging
end if
end function GetPyramidOrder
end module Lambert

12
src/commercialFEM_fileList.f90
View File

@ -11,8 +11,18 @@
#include "HDF5_utilities.f90"
#endif
#include "math.f90"
#include "quaternions.f90"
#include "Lambert.f90"
#include "rotations.f90"
#include "FEsolving.f90"
#include "mesh.f90"
#include "element.f90"
#include "mesh_base.f90"
#ifdef Abaqus
#include "mesh_abaqus.f90"
#endif
#ifdef Marc4DAMASK
#include "mesh_marc.f90"
#endif
#include "material.f90"
#include "lattice.f90"
#include "source_thermal_dissipation.f90"

10
src/compilation_info.f90
View File

@ -1,10 +0,0 @@
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
write(6,*) 'Compiled with ', compiler_version()
write(6,*) 'With options ', compiler_options()
#else
write(6,'(a,i4.4,a,i8.8)') ' Compiled with Intel fortran version ', __INTEL_COMPILER,&
', build date ', __INTEL_COMPILER_BUILD_DATE
#endif
write(6,*) 'Compiled on ', __DATE__,' at ',__TIME__
write(6,*)
flush(6)

194
src/constitutive.f90
View File

@ -38,11 +38,6 @@ contains
!> @brief allocates arrays pointing to array of the various constitutive modules
!--------------------------------------------------------------------------------------------------
subroutine constitutive_init()
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
compiler_options
#endif
use prec, only: &
pReal
use debug, only: &
@ -53,15 +48,8 @@ subroutine constitutive_init()
use IO, only: &
IO_error, &
IO_open_file, &
IO_checkAndRewind, &
IO_open_jobFile_stat, &
IO_write_jobFile, &
IO_write_jobIntFile, &
IO_timeStamp
use config, only: &
config_phase
use mesh, only: &
FE_geomtype
IO_write_jobFile
use config, only: &
material_Nphase, &
material_localFileExt, &
@ -141,46 +129,33 @@ subroutine constitutive_init()
nonlocalConstitutionPresent = .false.
!--------------------------------------------------------------------------------------------------
! open material.config
if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present...
call IO_open_file(FILEUNIT,material_configFile) ! ... open material.config file
!--------------------------------------------------------------------------------------------------
! parse plasticities from config file
! initialized plasticity
if (any(phase_plasticity == PLASTICITY_NONE_ID)) call plastic_none_init
if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID)) call plastic_isotropic_init
if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init
if (any(phase_plasticity == PLASTICITY_KINEHARDENING_ID)) call plastic_kinehardening_init
if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID)) call plastic_dislotwin_init
if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID)) call plastic_disloucla_init
if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) then
call plastic_nonlocal_init(FILEUNIT)
call plastic_nonlocal_stateInit()
endif
if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) call plastic_nonlocal_init
!--------------------------------------------------------------------------------------------------
! parse source mechanisms from config file
call IO_checkAndRewind(FILEUNIT)
if (any(phase_source == SOURCE_thermal_dissipation_ID)) call source_thermal_dissipation_init(FILEUNIT)
if (any(phase_source == SOURCE_thermal_externalheat_ID)) call source_thermal_externalheat_init(FILEUNIT)
if (any(phase_source == SOURCE_damage_isoBrittle_ID)) call source_damage_isoBrittle_init(FILEUNIT)
if (any(phase_source == SOURCE_damage_isoDuctile_ID)) call source_damage_isoDuctile_init(FILEUNIT)
if (any(phase_source == SOURCE_damage_anisoBrittle_ID)) call source_damage_anisoBrittle_init(FILEUNIT)
if (any(phase_source == SOURCE_damage_anisoDuctile_ID)) call source_damage_anisoDuctile_init(FILEUNIT)
! initialize source mechanisms
if (any(phase_source == SOURCE_thermal_dissipation_ID)) call source_thermal_dissipation_init
if (any(phase_source == SOURCE_thermal_externalheat_ID)) call source_thermal_externalheat_init
if (any(phase_source == SOURCE_damage_isoBrittle_ID)) call source_damage_isoBrittle_init
if (any(phase_source == SOURCE_damage_isoDuctile_ID)) call source_damage_isoDuctile_init
if (any(phase_source == SOURCE_damage_anisoBrittle_ID)) call source_damage_anisoBrittle_init
if (any(phase_source == SOURCE_damage_anisoDuctile_ID)) call source_damage_anisoDuctile_init
!--------------------------------------------------------------------------------------------------
! parse kinematic mechanisms from config file
call IO_checkAndRewind(FILEUNIT)
if (any(phase_kinematics == KINEMATICS_cleavage_opening_ID)) call kinematics_cleavage_opening_init(FILEUNIT)
if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init(FILEUNIT)
if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init(FILEUNIT)
close(FILEUNIT)
! initialize kinematic mechanisms
if (any(phase_kinematics == KINEMATICS_cleavage_opening_ID)) call kinematics_cleavage_opening_init
if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init
if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init
call config_deallocate('material.config/phase')
write(6,'(/,a)') ' <<<+- constitutive init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
mainProcess: if (worldrank == 0) then
!--------------------------------------------------------------------------------------------------
@ -348,7 +323,7 @@ end function constitutive_homogenizedC
!--------------------------------------------------------------------------------------------------
!> @brief calls microstructure function of the different constitutive models
!--------------------------------------------------------------------------------------------------
subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
subroutine constitutive_microstructure(Fe, Fp, ipc, ip, el)
use prec, only: &
pReal
use material, only: &
@ -363,7 +338,7 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
PLASTICITY_disloucla_ID, &
PLASTICITY_nonlocal_ID
use plastic_nonlocal, only: &
plastic_nonlocal_microstructure
plastic_nonlocal_dependentState
use plastic_dislotwin, only: &
plastic_dislotwin_dependentState
use plastic_disloUCLA, only: &
@ -381,8 +356,6 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
ho, & !< homogenization
tme, & !< thermal member position
instance, of
real(pReal), intent(in), dimension(:,:,:,:) :: &
orientations !< crystal orientations as quaternions
ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el)
@ -397,7 +370,7 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
call plastic_disloUCLA_dependentState(instance,of)
case (PLASTICITY_NONLOCAL_ID) plasticityType
call plastic_nonlocal_microstructure (Fe,Fp,ip,el)
call plastic_nonlocal_dependentState (Fe,Fp,ip,el)
end select plasticityType
end subroutine constitutive_microstructure
@ -405,15 +378,15 @@ end subroutine constitutive_microstructure
!--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the velocity gradient
! ToDo: Discuss wheter it makes sense if crystallite handles the configuration conversion, i.e.
! Mp in, dLp_dMp out
!--------------------------------------------------------------------------------------------------
subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, el)
subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
S, Fi, ipc, ip, el)
use prec, only: &
pReal
use math, only: &
math_mul33x33, &
math_6toSym33, &
math_sym33to6, &
math_99to3333
math_mul33x33
use material, only: &
phasememberAt, &
phase_plasticity, &
@ -429,6 +402,8 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, e
PLASTICITY_DISLOTWIN_ID, &
PLASTICITY_DISLOUCLA_ID, &
PLASTICITY_NONLOCAL_ID
use mesh, only: &
mesh_ipVolume
use plastic_isotropic, only: &
plastic_isotropic_LpAndItsTangent
use plastic_phenopowerlaw, only: &
@ -447,9 +422,8 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, e
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), intent(in), dimension(6) :: &
S6 !< 2nd Piola-Kirchhoff stress (vector notation)
real(pReal), intent(in), dimension(3,3) :: &
S, & !< 2nd Piola-Kirchhoff stress
Fi !< intermediate deformation gradient
real(pReal), intent(out), dimension(3,3) :: &
Lp !< plastic velocity gradient
@ -458,11 +432,8 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, e
dLp_dFi !< derivative of Lp with respect to Fi
real(pReal), dimension(3,3,3,3) :: &
dLp_dMp !< derivative of Lp with respect to Mandel stress
real(pReal), dimension(9,9) :: &
dLp_dMp99 !< derivative of Lp with respect to Mstar (matrix notation)
real(pReal), dimension(3,3) :: &
Mp, & !< Mandel stress work conjugate with Lp
S !< 2nd Piola-Kirchhoff stress
Mp !< Mandel stress work conjugate with Lp
integer(pInt) :: &
ho, & !< homogenization
tme !< thermal member position
@ -472,7 +443,6 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, e
ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el)
S = math_6toSym33(S6)
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S)
plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
@ -497,9 +467,8 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, e
call plastic_kinehardening_LpAndItsTangent (Lp,dLp_dMp, Mp,instance,of)
case (PLASTICITY_NONLOCAL_ID) plasticityType
call plastic_nonlocal_LpAndItsTangent (Lp,dLp_dMp99, math_sym33to6(Mp), &
temperature(ho)%p(tme),ip,el)
dLp_dMp = math_99to3333(dLp_dMp99) ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
call plastic_nonlocal_LpAndItsTangent (Lp,dLp_dMp,Mp, &
temperature(ho)%p(tme),mesh_ipVolume(ip,el),ip,el)
case (PLASTICITY_DISLOTWIN_ID) plasticityType
of = phasememberAt(ipc,ip,el)
@ -534,15 +503,15 @@ end subroutine constitutive_LpAndItsTangents
!> @brief contains the constitutive equation for calculating the velocity gradient
! ToDo: MD: S is Mi?
!--------------------------------------------------------------------------------------------------
subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, el)
subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
S, Fi, ipc, ip, el)
use prec, only: &
pReal
use math, only: &
math_I3, &
math_inv33, &
math_det33, &
math_mul33x33, &
math_6toSym33
math_mul33x33
use material, only: &
phasememberAt, &
phase_plasticity, &
@ -569,8 +538,8 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), intent(in), dimension(6) :: &
S6 !< 2nd Piola-Kirchhoff stress (vector notation)
real(pReal), intent(in), dimension(3,3) :: &
S !< 2nd Piola-Kirchhoff stress
real(pReal), intent(in), dimension(3,3) :: &
Fi !< intermediate deformation gradient
real(pReal), intent(out), dimension(3,3) :: &
@ -599,7 +568,7 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
case (PLASTICITY_isotropic_ID) plasticityType
of = phasememberAt(ipc,ip,el)
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, math_6toSym33(S6),instance,of)
call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, S ,instance,of)
case default plasticityType
my_Li = 0.0_pReal
my_dLi_dS = 0.0_pReal
@ -611,9 +580,9 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
KinematicsLoop: do k = 1_pInt, phase_Nkinematics(material_phase(ipc,ip,el))
kinematicsType: select case (phase_kinematics(k,material_phase(ipc,ip,el)))
case (KINEMATICS_cleavage_opening_ID) kinematicsType
call kinematics_cleavage_opening_LiAndItsTangent(my_Li, my_dLi_dS, S6, ipc, ip, el)
call kinematics_cleavage_opening_LiAndItsTangent(my_Li, my_dLi_dS, S, ipc, ip, el)
case (KINEMATICS_slipplane_opening_ID) kinematicsType
call kinematics_slipplane_opening_LiAndItsTangent(my_Li, my_dLi_dS, S6, ipc, ip, el)
call kinematics_slipplane_opening_LiAndItsTangent(my_Li, my_dLi_dS, S, ipc, ip, el)
case (KINEMATICS_thermal_expansion_ID) kinematicsType
call kinematics_thermal_expansion_LiAndItsTangent(my_Li, my_dLi_dS, ipc, ip, el)
case default kinematicsType
@ -645,10 +614,11 @@ pure function constitutive_initialFi(ipc, ip, el)
use prec, only: &
pReal
use math, only: &
math_I3, &
math_inv33, &
math_mul33x33
math_I3
use material, only: &
material_phase, &
material_homog, &
thermalMapping, &
phase_kinematics, &
phase_Nkinematics, &
material_phase, &
@ -665,14 +635,20 @@ pure function constitutive_initialFi(ipc, ip, el)
constitutive_initialFi !< composite initial intermediate deformation gradient
integer(pInt) :: &
k !< counter in kinematics loop
integer(pInt) :: &
phase, &
homog, offset
constitutive_initialFi = math_I3
phase = material_phase(ipc,ip,el)
KinematicsLoop: do k = 1_pInt, phase_Nkinematics(material_phase(ipc,ip,el)) !< Warning: small initial strain assumption
kinematicsType: select case (phase_kinematics(k,material_phase(ipc,ip,el)))
KinematicsLoop: do k = 1_pInt, phase_Nkinematics(phase) !< Warning: small initial strain assumption
kinematicsType: select case (phase_kinematics(k,phase))
case (KINEMATICS_thermal_expansion_ID) kinematicsType
homog = material_homog(ip,el)
offset = thermalMapping(homog)%p(ip,el)
constitutive_initialFi = &
constitutive_initialFi + kinematics_thermal_expansion_initialStrain(ipc, ip, el)
constitutive_initialFi + kinematics_thermal_expansion_initialStrain(homog,phase,offset)
end select kinematicsType
enddo KinematicsLoop
@ -712,7 +688,8 @@ end subroutine constitutive_SandItsTangents
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
!> the elastic and intermeidate deformation gradients using Hookes law
!--------------------------------------------------------------------------------------------------
subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
Fe, Fi, ipc, ip, el)
use prec, only: &
pReal
use math, only : &
@ -776,7 +753,7 @@ end subroutine constitutive_hooke_SandItsTangents
!--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the rate of change of microstructure
!--------------------------------------------------------------------------------------------------
subroutine constitutive_collectDotState(S6, FeArray, Fi, FpArray, subdt, subfracArray,ipc, ip, el)
subroutine constitutive_collectDotState(S, FeArray, Fi, FpArray, subdt, ipc, ip, el)
use prec, only: &
pReal, &
pLongInt
@ -786,12 +763,9 @@ subroutine constitutive_collectDotState(S6, FeArray, Fi, FpArray, subdt, subfrac
debug_levelBasic
use math, only: &
math_mul33x33, &
math_6toSym33, &
math_sym33to6, &
math_mul33x33
use mesh, only: &
mesh_NcpElems, &
mesh_maxNips
theMesh
use material, only: &
phasememberAt, &
phase_plasticityInstance, &
@ -842,27 +816,25 @@ subroutine constitutive_collectDotState(S6, FeArray, Fi, FpArray, subdt, subfrac
el !< element
real(pReal), intent(in) :: &
subdt !< timestep
real(pReal), intent(in), dimension(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: &
subfracArray !< subfraction of timestep
real(pReal), intent(in), dimension(3,3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: &
real(pReal), intent(in), dimension(3,3,homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems) :: &
FeArray, & !< elastic deformation gradient
FpArray !< plastic deformation gradient
real(pReal), intent(in), dimension(3,3) :: &
Fi !< intermediate deformation gradient
real(pReal), intent(in), dimension(6) :: &
S6 !< 2nd Piola Kirchhoff stress (vector notation)
real(pReal), intent(in), dimension(3,3) :: &
S !< 2nd Piola Kirchhoff stress (vector notation)
real(pReal), dimension(3,3) :: &
Mp
integer(pInt) :: &
ho, & !< homogenization
tme, & !< thermal member position
s, & !< counter in source loop
i, & !< counter in source loop
instance, of
ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el)
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),math_6toSym33(S6))
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S)
plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
@ -892,16 +864,16 @@ subroutine constitutive_collectDotState(S6, FeArray, Fi, FpArray, subdt, subfrac
call plastic_disloucla_dotState (Mp,temperature(ho)%p(tme),instance,of)
case (PLASTICITY_NONLOCAL_ID) plasticityType
call plastic_nonlocal_dotState (math_sym33to6(Mp),FeArray,FpArray,temperature(ho)%p(tme), &
subdt,subfracArray,ip,el)
call plastic_nonlocal_dotState (Mp,FeArray,FpArray,temperature(ho)%p(tme), &
subdt,ip,el)
end select plasticityType
SourceLoop: do s = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
SourceLoop: do i = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
sourceType: select case (phase_source(s,material_phase(ipc,ip,el)))
sourceType: select case (phase_source(i,material_phase(ipc,ip,el)))
case (SOURCE_damage_anisoBrittle_ID) sourceType
call source_damage_anisoBrittle_dotState (S6, ipc, ip, el) !< correct stress?
call source_damage_anisoBrittle_dotState (S, ipc, ip, el) !< correct stress?
case (SOURCE_damage_isoDuctile_ID) sourceType
call source_damage_isoDuctile_dotState ( ipc, ip, el)
@ -931,7 +903,6 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
debug_constitutive, &
debug_levelBasic
use math, only: &
math_sym33to6, &
math_mul33x33
use material, only: &
phasememberAt, &
@ -975,7 +946,7 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
call plastic_kinehardening_deltaState(Mp,instance,of)
case (PLASTICITY_NONLOCAL_ID) plasticityType
call plastic_nonlocal_deltaState(math_sym33to6(Mp),ip,el)
call plastic_nonlocal_deltaState(Mp,ip,el)
end select plasticityType
@ -997,15 +968,11 @@ end subroutine constitutive_collectDeltaState
!--------------------------------------------------------------------------------------------------
!> @brief returns array of constitutive results
!--------------------------------------------------------------------------------------------------
function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
function constitutive_postResults(S, Fi, ipc, ip, el)
use prec, only: &
pReal
use math, only: &
math_6toSym33, &
math_mul33x33
use mesh, only: &
mesh_NcpElems, &
mesh_maxNips
use material, only: &
phasememberAt, &
phase_plasticityInstance, &
@ -1018,7 +985,6 @@ function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
material_homogenizationAt, &
temperature, &
thermalMapping, &
homogenization_maxNgrains, &
PLASTICITY_NONE_ID, &
PLASTICITY_ISOTROPIC_ID, &
PLASTICITY_PHENOPOWERLAW_ID, &
@ -1061,10 +1027,8 @@ function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
constitutive_postResults
real(pReal), intent(in), dimension(3,3) :: &
Fi !< intermediate deformation gradient
real(pReal), intent(in), dimension(3,3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: &
FeArray !< elastic deformation gradient
real(pReal), intent(in), dimension(6) :: &
S6 !< 2nd Piola Kirchhoff stress (vector notation)
real(pReal), intent(in), dimension(3,3) :: &
S !< 2nd Piola Kirchhoff stress
real(pReal), dimension(3,3) :: &
Mp !< Mandel stress
integer(pInt) :: &
@ -1072,11 +1036,11 @@ function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
integer(pInt) :: &
ho, & !< homogenization
tme, & !< thermal member position
s, of, instance !< counter in source loop
i, of, instance !< counter in source loop
constitutive_postResults = 0.0_pReal
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),math_6toSym33(S6))
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S)
ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el)
@ -1117,22 +1081,24 @@ function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
case (PLASTICITY_NONLOCAL_ID) plasticityType
constitutive_postResults(startPos:endPos) = &
plastic_nonlocal_postResults (S6,FeArray,ip,el)
plastic_nonlocal_postResults (Mp,ip,el)
end select plasticityType
SourceLoop: do s = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
SourceLoop: do i = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
startPos = endPos + 1_pInt
endPos = endPos + sourceState(material_phase(ipc,ip,el))%p(s)%sizePostResults
sourceType: select case (phase_source(s,material_phase(ipc,ip,el)))
endPos = endPos + sourceState(material_phase(ipc,ip,el))%p(i)%sizePostResults
of = phasememberAt(ipc,ip,el)
sourceType: select case (phase_source(i,material_phase(ipc,ip,el)))
case (SOURCE_damage_isoBrittle_ID) sourceType
constitutive_postResults(startPos:endPos) = source_damage_isoBrittle_postResults(ipc, ip, el)
constitutive_postResults(startPos:endPos) = source_damage_isoBrittle_postResults(material_phase(ipc,ip,el),of)
case (SOURCE_damage_isoDuctile_ID) sourceType
constitutive_postResults(startPos:endPos) = source_damage_isoDuctile_postResults(ipc, ip, el)
constitutive_postResults(startPos:endPos) = source_damage_isoDuctile_postResults(material_phase(ipc,ip,el),of)
case (SOURCE_damage_anisoBrittle_ID) sourceType
constitutive_postResults(startPos:endPos) = source_damage_anisoBrittle_postResults(ipc, ip, el)
constitutive_postResults(startPos:endPos) = source_damage_anisoBrittle_postResults(material_phase(ipc,ip,el),of)
case (SOURCE_damage_anisoDuctile_ID) sourceType
constitutive_postResults(startPos:endPos) = source_damage_anisoDuctile_postResults(ipc, ip, el)
constitutive_postResults(startPos:endPos) = source_damage_anisoDuctile_postResults(material_phase(ipc,ip,el),of)
end select sourceType
enddo SourceLoop
end function constitutive_postResults

1012
src/crystallite.f90
View File

File diff suppressed because it is too large Load Diff

13
src/damage_local.f90
View File

@ -225,6 +225,7 @@ subroutine damage_local_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el
homogenization_Ngrains, &
mappingHomogenization, &
phaseAt, &
phasememberAt, &
phase_source, &
phase_Nsources, &
SOURCE_damage_isoBrittle_ID, &
@ -249,7 +250,8 @@ subroutine damage_local_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el
integer(pInt) :: &
phase, &
grain, &
source
source, &
constituent
real(pReal) :: &
phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
@ -257,19 +259,20 @@ subroutine damage_local_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el
dPhiDot_dPhi = 0.0_pReal
do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el))
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_damage_isoBrittle_ID)
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_isoDuctile_ID)
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoBrittle_ID)
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoDuctile_ID)
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case default
localphiDot = 0.0_pReal

13
src/damage_nonlocal.f90
View File

@ -186,6 +186,7 @@ subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip,
homogenization_Ngrains, &
mappingHomogenization, &
phaseAt, &
phasememberAt, &
phase_source, &
phase_Nsources, &
SOURCE_damage_isoBrittle_ID, &
@ -210,7 +211,8 @@ subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip,
integer(pInt) :: &
phase, &
grain, &
source
source, &
constituent
real(pReal) :: &
phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
@ -218,19 +220,20 @@ subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip,
dPhiDot_dPhi = 0.0_pReal
do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el))
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1_pInt, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_damage_isoBrittle_ID)
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_isoDuctile_ID)
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoBrittle_ID)
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case (SOURCE_damage_anisoDuctile_ID)
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, grain, ip, el)
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
case default
localphiDot = 0.0_pReal

921
src/element.f90 Normal file
View File

@ -0,0 +1,921 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Christoph Koords, Max-Planck-Institut für Eisenforschung GmbH
!--------------------------------------------------------------------------------------------------
module element
use prec, only: &
pInt, &
pReal
implicit none
private
!---------------------------------------------------------------------------------------------------
!> Properties of a single element (the element used in the mesh)
!---------------------------------------------------------------------------------------------------
type, public :: tElement
integer(pInt) :: &
elemType, &
geomType, & ! geometry type (same for same dimension and same number of integration points)
cellType, &
Nnodes, &
Ncellnodes, &
NcellnodesPerCell, &
nIPs, &
nIPneighbors, & ! ToDo: MD: Do all IPs in one element type have the same number of neighbors?
maxNnodeAtIP
integer(pInt), dimension(:,:), allocatable :: &
Cell, & ! intra-element (cell) nodes that constitute a cell
NnodeAtIP, &
IPneighbor, &
cellFace
real(pReal), dimension(:,:), allocatable :: &
! center of gravity of the weighted nodes gives the position of the cell node.
! example: face-centered cell node with face nodes 1,2,5,6 to be used in,
! e.g., an 8 node element, would be encoded:
! 1, 1, 0, 0, 1, 1, 0, 0
cellNodeParentNodeWeights
contains
procedure :: init => tElement_init
end type
integer(pInt), parameter, private :: &
NELEMTYPE = 13_pInt
integer(pInt), dimension(NelemType), parameter, private :: NNODE = &
int([ &
3, & ! 2D 3node 1ip
6, & ! 2D 6node 3ip
4, & ! 2D 4node 4ip
8, & ! 2D 8node 9ip
8, & ! 2D 8node 4ip
!--------------------
4, & ! 3D 4node 1ip
5, & ! 3D 5node 4ip
10, & ! 3D 10node 4ip
6, & ! 3D 6node 6ip
8, & ! 3D 8node 1ip
8, & ! 3D 8node 8ip
20, & ! 3D 20node 8ip
20 & ! 3D 20node 27ip
],pInt) !< number of nodes that constitute a specific type of element
integer(pInt), dimension(NelemType), parameter, public :: GEOMTYPE = &
int([ &
1, & ! 2D 3node 1ip
2, & ! 2D 6node 3ip
3, & ! 2D 4node 4ip
4, & ! 2D 8node 9ip
3, & ! 2D 8node 4ip
!--------------------
5, & ! 3D 4node 1ip
6, & ! 3D 5node 4ip
6, & ! 3D 10node 4ip
7, & ! 3D 6node 6ip
8, & ! 3D 8node 1ip
9, & ! 3D 8node 8ip
9, & ! 3D 20node 8ip
10 & ! 3D 20node 27ip
],pInt) !< geometry type of particular element type
!integer(pInt), dimension(maxval(geomType)), parameter, private :: NCELLNODE = & ! Intel 16.0 complains
integer(pInt), dimension(10), parameter, private :: NCELLNODE = &
int([ &
3, &
7, &
9, &
16, &
4, &
15, &
21, &
8, &
27, &
64 &
],pInt) !< number of cell nodes in a specific geometry type
!integer(pInt), dimension(maxval(geomType)), parameter, private :: NIP = & ! Intel 16.0 complains
integer(pInt), dimension(10), parameter, private :: NIP = &
int([ &
1, &
3, &
4, &
9, &
1, &
4, &
6, &
1, &
8, &
27 &
],pInt) !< number of IPs in a specific geometry type
!integer(pInt), dimension(maxval(geomType)), parameter, private :: CELLTYPE = & ! Intel 16.0 complains
integer(pInt), dimension(10), parameter, private :: CELLTYPE = & !< cell type that is used by each geometry type
int([ &
1, & ! 2D 3node
2, & ! 2D 4node
2, & ! 2D 4node
2, & ! 2D 4node
3, & ! 3D 4node
4, & ! 3D 8node
4, & ! 3D 8node
4, & ! 3D 8node
4, & ! 3D 8node
4 & ! 3D 8node
],pInt)
!integer(pInt), dimension(maxval(cellType)), parameter, private :: nIPNeighbor = & ! causes problem with Intel 16.0
integer(pInt), dimension(4), parameter, private :: NIPNEIGHBOR = & !< number of ip neighbors / cell faces in a specific cell type
int([&
3, & ! 2D 3node
4, & ! 2D 4node
4, & ! 3D 4node
6 & ! 3D 8node
],pInt)
!integer(pInt), dimension(maxval(cellType)), parameter, private :: NCELLNODESPERCELLFACE = &
integer(pInt), dimension(4), parameter, private :: NCELLNODEPERCELLFACE = & !< number of cell nodes in a specific cell type
int([ &
2, & ! 2D 3node
2, & ! 2D 4node
3, & ! 3D 4node
4 & ! 3D 8node
],pInt)
!integer(pInt), dimension(maxval(geomType)), parameter, private :: maxNodeAtIP = & ! causes problem with Intel 16.0
integer(pInt), dimension(10), parameter, private :: maxNnodeAtIP = & !< maximum number of parent nodes that belong to an IP for a specific type of element
int([ &
3, &
1, &
1, &
2, &
4, &
1, &
1, &
8, &
1, &
4 &
],pInt)
!integer(pInt), dimension(maxval(CELLTYPE)), parameter, private :: NCELLNODEPERCELL = & ! Intel 16.0 complains
integer(pInt), dimension(4), parameter, private :: NCELLNODEPERCELL = & !< number of cell nodes in a specific cell type
int([ &
3, & ! 2D 3node
4, & ! 2D 4node
4, & ! 3D 4node
8 & ! 3D 8node
],pInt)
integer(pInt), dimension(maxNnodeAtIP(1),nIP(1)), parameter, private :: NnodeAtIP1 = &
reshape(int([&
1,2,3 &
],pInt),[maxNnodeAtIP(1),nIP(1)])
integer(pInt), dimension(maxNnodeAtIP(2),nIP(2)), parameter, private :: NnodeAtIP2 = &
reshape(int([&
1, &
2, &
3 &
],pInt),[maxNnodeAtIP(2),nIP(2)])
integer(pInt), dimension(maxNnodeAtIP(3),nIP(3)), parameter, private :: NnodeAtIP3 = &
reshape(int([&
1, &
2, &
4, &
3 &
],pInt),[maxNnodeAtIP(3),nIP(3)])
integer(pInt), dimension(maxNnodeAtIP(4),nIP(4)), parameter, private :: NnodeAtIP4 = &
reshape(int([&
1,0, &
1,2, &
2,0, &
1,4, &
0,0, &
2,3, &
4,0, &
3,4, &
3,0 &
],pInt),[maxNnodeAtIP(4),nIP(4)])
integer(pInt), dimension(maxNnodeAtIP(5),nIP(5)), parameter, private :: NnodeAtIP5 = &
reshape(int([&
1,2,3,4 &
],pInt),[maxNnodeAtIP(5),nIP(5)])
integer(pInt), dimension(maxNnodeAtIP(6),nIP(6)), parameter, private :: NnodeAtIP6 = &
reshape(int([&
1, &
2, &
3, &
4 &
],pInt),[maxNnodeAtIP(6),nIP(6)])
integer(pInt), dimension(maxNnodeAtIP(7),nIP(7)), parameter, private :: NnodeAtIP7 = &
reshape(int([&
1, &
2, &
3, &
4, &
5, &
6 &
],pInt),[maxNnodeAtIP(7),nIP(7)])
integer(pInt), dimension(maxNnodeAtIP(8),nIP(8)), parameter, private :: NnodeAtIP8 = &
reshape(int([&
1,2,3,4,5,6,7,8 &
],pInt),[maxNnodeAtIP(8),nIP(8)])
integer(pInt), dimension(maxNnodeAtIP(9),nIP(9)), parameter, private :: NnodeAtIP9 = &
reshape(int([&
1, &
2, &
4, &
3, &
5, &
6, &
8, &
7 &
],pInt),[maxNnodeAtIP(9),nIP(9)])
integer(pInt), dimension(maxNnodeAtIP(10),nIP(10)), parameter, private :: NnodeAtIP10 = &
reshape(int([&
1,0, 0,0, &
1,2, 0,0, &
2,0, 0,0, &
1,4, 0,0, &
1,3, 2,4, &
2,3, 0,0, &
4,0, 0,0, &
3,4, 0,0, &
3,0, 0,0, &
1,5, 0,0, &
1,6, 2,5, &
2,6, 0,0, &
1,8, 4,5, &
0,0, 0,0, &
2,7, 3,6, &
4,8, 0,0, &
3,8, 4,7, &
3,7, 0,0, &
5,0, 0,0, &
5,6, 0,0, &
6,0, 0,0, &
5,8, 0,0, &
5,7, 6,8, &
6,7, 0,0, &
8,0, 0,0, &
7,8, 0,0, &
7,0, 0,0 &
],pInt),[maxNnodeAtIP(10),nIP(10)])
! *** FE_ipNeighbor ***
! is a list of the neighborhood of each IP.
! It is sorted in (local) +x,-x, +y,-y, +z,-z direction.
! Positive integers denote an intra-FE IP identifier.
! Negative integers denote the interface behind which the neighboring (extra-FE) IP will be located.
integer(pInt), dimension(nIPneighbor(cellType(1)),nIP(1)), parameter, private :: IPneighbor1 = &
reshape(int([&
-2,-3,-1 &
],pInt),[nIPneighbor(cellType(1)),nIP(1)])
integer(pInt), dimension(nIPneighbor(cellType(2)),nIP(2)), parameter, private :: IPneighbor2 = &
reshape(int([&
2,-3, 3,-1, &
-2, 1, 3,-1, &
2,-3,-2, 1 &
],pInt),[nIPneighbor(cellType(2)),nIP(2)])
integer(pInt), dimension(nIPneighbor(cellType(3)),nIP(3)), parameter, private :: IPneighbor3 = &
reshape(int([&
2,-4, 3,-1, &
-2, 1, 4,-1, &
4,-4,-3, 1, &
-2, 3,-3, 2 &
],pInt),[nIPneighbor(cellType(3)),nIP(3)])
integer(pInt), dimension(nIPneighbor(cellType(4)),nIP(4)), parameter, private :: IPneighbor4 = &
reshape(int([&
2,-4, 4,-1, &
3, 1, 5,-1, &
-2, 2, 6,-1, &
5,-4, 7, 1, &
6, 4, 8, 2, &
-2, 5, 9, 3, &
8,-4,-3, 4, &
9, 7,-3, 5, &
-2, 8,-3, 6 &
],pInt),[nIPneighbor(cellType(4)),nIP(4)])
integer(pInt), dimension(nIPneighbor(cellType(5)),nIP(5)), parameter, private :: IPneighbor5 = &
reshape(int([&
-1,-2,-3,-4 &
],pInt),[nIPneighbor(cellType(5)),nIP(5)])
integer(pInt), dimension(nIPneighbor(cellType(6)),nIP(6)), parameter, private :: IPneighbor6 = &
reshape(int([&
2,-4, 3,-2, 4,-1, &
-2, 1, 3,-2, 4,-1, &
2,-4,-3, 1, 4,-1, &
2,-4, 3,-2,-3, 1 &
],pInt),[nIPneighbor(cellType(6)),nIP(6)])
integer(pInt), dimension(nIPneighbor(cellType(7)),nIP(7)), parameter, private :: IPneighbor7 = &
reshape(int([&
2,-4, 3,-2, 4,-1, &
-3, 1, 3,-2, 5,-1, &
2,-4,-3, 1, 6,-1, &
5,-4, 6,-2,-5, 1, &
-3, 4, 6,-2,-5, 2, &
5,-4,-3, 4,-5, 3 &
],pInt),[nIPneighbor(cellType(7)),nIP(7)])
integer(pInt), dimension(nIPneighbor(cellType(8)),nIP(8)), parameter, private :: IPneighbor8 = &
reshape(int([&
-3,-5,-4,-2,-6,-1 &
],pInt),[nIPneighbor(cellType(8)),nIP(8)])
integer(pInt), dimension(nIPneighbor(cellType(9)),nIP(9)), parameter, private :: IPneighbor9 = &
reshape(int([&
2,-5, 3,-2, 5,-1, &
-3, 1, 4,-2, 6,-1, &
4,-5,-4, 1, 7,-1, &
-3, 3,-4, 2, 8,-1, &
6,-5, 7,-2,-6, 1, &
-3, 5, 8,-2,-6, 2, &
8,-5,-4, 5,-6, 3, &
-3, 7,-4, 6,-6, 4 &
],pInt),[nIPneighbor(cellType(9)),nIP(9)])
integer(pInt), dimension(nIPneighbor(cellType(10)),nIP(10)), parameter, private :: IPneighbor10 = &
reshape(int([&
2,-5, 4,-2,10,-1, &
3, 1, 5,-2,11,-1, &
-3, 2, 6,-2,12,-1, &
5,-5, 7, 1,13,-1, &
6, 4, 8, 2,14,-1, &
-3, 5, 9, 3,15,-1, &
8,-5,-4, 4,16,-1, &
9, 7,-4, 5,17,-1, &
-3, 8,-4, 6,18,-1, &
11,-5,13,-2,19, 1, &
12,10,14,-2,20, 2, &
-3,11,15,-2,21, 3, &
14,-5,16,10,22, 4, &
15,13,17,11,23, 5, &
-3,14,18,12,24, 6, &
17,-5,-4,13,25, 7, &
18,16,-4,14,26, 8, &
-3,17,-4,15,27, 9, &
20,-5,22,-2,-6,10, &
21,19,23,-2,-6,11, &
-3,20,24,-2,-6,12, &
23,-5,25,19,-6,13, &
24,22,26,20,-6,14, &
-3,23,27,21,-6,15, &
26,-5,-4,22,-6,16, &
27,25,-4,23,-6,17, &
-3,26,-4,24,-6,18 &
],pInt),[nIPneighbor(cellType(10)),nIP(10)])
real(pReal), dimension(nNode(1),NcellNode(geomType(1))), parameter :: cellNodeParentNodeWeights1 = &
reshape(real([&
1, 0, 0, &
0, 1, 0, &
0, 0, 1 &
],pReal),[nNode(1),NcellNode(geomType(1))]) ! 2D 3node 1ip
real(pReal), dimension(nNode(2),NcellNode(geomType(2))), parameter :: cellNodeParentNodeWeights2 = &
reshape(real([&
1, 0, 0, 0, 0, 0, &
0, 1, 0, 0, 0, 0, &
0, 0, 1, 0, 0, 0, &
0, 0, 0, 1, 0, 0, &
0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 1, &
1, 1, 1, 2, 2, 2 &
],pReal),[nNode(2),NcellNode(geomType(2))]) ! 2D 6node 3ip
real(pReal), dimension(nNode(3),NcellNode(geomType(3))), parameter :: cellNodeParentNodeWeights3 = &
reshape(real([&
1, 0, 0, 0, &
0, 1, 0, 0, &
0, 0, 1, 0, &
0, 0, 0, 1, &
1, 1, 0, 0, &
0, 1, 1, 0, &
0, 0, 1, 1, &
1, 0, 0, 1, &
1, 1, 1, 1 &
],pReal),[nNode(3),NcellNode(geomType(3))]) ! 2D 6node 3ip
real(pReal), dimension(nNode(4),NcellNode(geomType(4))), parameter :: cellNodeParentNodeWeights4 = &
reshape(real([&
1, 0, 0, 0, 0, 0, 0, 0, &
0, 1, 0, 0, 0, 0, 0, 0, &
0, 0, 1, 0, 0, 0, 0, 0, &
0, 0, 0, 1, 0, 0, 0, 0, &
1, 0, 0, 0, 2, 0, 0, 0, &
0, 1, 0, 0, 2, 0, 0, 0, &
0, 1, 0, 0, 0, 2, 0, 0, &
0, 0, 1, 0, 0, 2, 0, 0, &
0, 0, 1, 0, 0, 0, 2, 0, &
0, 0, 0, 1, 0, 0, 2, 0, &
0, 0, 0, 1, 0, 0, 0, 2, &
1, 0, 0, 0, 0, 0, 0, 2, &
4, 1, 1, 1, 8, 2, 2, 8, &
1, 4, 1, 1, 8, 8, 2, 2, &
1, 1, 4, 1, 2, 8, 8, 2, &
1, 1, 1, 4, 2, 2, 8, 8 &
],pReal),[nNode(4),NcellNode(geomType(4))]) ! 2D 8node 9ip
real(pReal), dimension(nNode(5),NcellNode(geomType(5))), parameter :: cellNodeParentNodeWeights5 = &
reshape(real([&
1, 0, 0, 0, 0, 0, 0, 0, &
0, 1, 0, 0, 0, 0, 0, 0, &
0, 0, 1, 0, 0, 0, 0, 0, &
0, 0, 0, 1, 0, 0, 0, 0, &
0, 0, 0, 0, 1, 0, 0, 0, &
0, 0, 0, 0, 0, 1, 0, 0, &
0, 0, 0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 0, 0, 1, &
1, 1, 1, 1, 2, 2, 2, 2 &
],pReal),[nNode(5),NcellNode(geomType(5))]) ! 2D 8node 4ip
real(pReal), dimension(nNode(6),NcellNode(geomType(6))), parameter :: cellNodeParentNodeWeights6 = &
reshape(real([&
1, 0, 0, 0, &
0, 1, 0, 0, &
0, 0, 1, 0, &
0, 0, 0, 1 &
],pReal),[nNode(6),NcellNode(geomType(6))]) ! 3D 4node 1ip
real(pReal), dimension(nNode(7),NcellNode(geomType(7))), parameter :: cellNodeParentNodeWeights7 = &
reshape(real([&
1, 0, 0, 0, 0, &
0, 1, 0, 0, 0, &
0, 0, 1, 0, 0, &
0, 0, 0, 1, 0, &
1, 1, 0, 0, 0, &
0, 1, 1, 0, 0, &
1, 0, 1, 0, 0, &
1, 0, 0, 1, 0, &
0, 1, 0, 1, 0, &
0, 0, 1, 1, 0, &
1, 1, 1, 0, 0, &
1, 1, 0, 1, 0, &
0, 1, 1, 1, 0, &
1, 0, 1, 1, 0, &
0, 0, 0, 0, 1 &
],pReal),[nNode(7),NcellNode(geomType(7))]) ! 3D 5node 4ip
real(pReal), dimension(nNode(8),NcellNode(geomType(8))), parameter :: cellNodeParentNodeWeights8 = &
reshape(real([&
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 1, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 1, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 1, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 1, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 1, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 1, &
1, 1, 1, 0, 2, 2, 2, 0, 0, 0, &
1, 1, 0, 1, 2, 0, 0, 2, 2, 0, &
0, 1, 1, 1, 0, 2, 0, 0, 2, 2, &
1, 0, 1, 1, 0, 0, 2, 2, 0, 2, &
3, 3, 3, 3, 4, 4, 4, 4, 4, 4 &
],pReal),[nNode(8),NcellNode(geomType(8))]) ! 3D 10node 4ip
real(pReal), dimension(nNode(9),NcellNode(geomType(9))), parameter :: cellNodeParentNodeWeights9 = &
reshape(real([&
1, 0, 0, 0, 0, 0, &
0, 1, 0, 0, 0, 0, &
0, 0, 1, 0, 0, 0, &
0, 0, 0, 1, 0, 0, &
0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 1, &
1, 1, 0, 0, 0, 0, &
0, 1, 1, 0, 0, 0, &
1, 0, 1, 0, 0, 0, &
1, 0, 0, 1, 0, 0, &
0, 1, 0, 0, 1, 0, &
0, 0, 1, 0, 0, 1, &
0, 0, 0, 1, 1, 0, &
0, 0, 0, 0, 1, 1, &
0, 0, 0, 1, 0, 1, &
1, 1, 1, 0, 0, 0, &
1, 1, 0, 1, 1, 0, &
0, 1, 1, 0, 1, 1, &
1, 0, 1, 1, 0, 1, &
0, 0, 0, 1, 1, 1, &
1, 1, 1, 1, 1, 1 &
],pReal),[nNode(9),NcellNode(geomType(9))]) ! 3D 6node 6ip
real(pReal), dimension(nNode(10),NcellNode(geomType(10))), parameter :: cellNodeParentNodeWeights10 = &
reshape(real([&
1, 0, 0, 0, 0, 0, 0, 0, &
0, 1, 0, 0, 0, 0, 0, 0, &
0, 0, 1, 0, 0, 0, 0, 0, &
0, 0, 0, 1, 0, 0, 0, 0, &
0, 0, 0, 0, 1, 0, 0, 0, &
0, 0, 0, 0, 0, 1, 0, 0, &
0, 0, 0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 0, 0, 1 &
],pReal),[nNode(10),NcellNode(geomType(10))]) ! 3D 8node 1ip
real(pReal), dimension(nNode(11),NcellNode(geomType(11))), parameter :: cellNodeParentNodeWeights11 = &
reshape(real([&
1, 0, 0, 0, 0, 0, 0, 0, & !
0, 1, 0, 0, 0, 0, 0, 0, & !
0, 0, 1, 0, 0, 0, 0, 0, & !
0, 0, 0, 1, 0, 0, 0, 0, & !
0, 0, 0, 0, 1, 0, 0, 0, & ! 5
0, 0, 0, 0, 0, 1, 0, 0, & !
0, 0, 0, 0, 0, 0, 1, 0, & !
0, 0, 0, 0, 0, 0, 0, 1, & !
1, 1, 0, 0, 0, 0, 0, 0, & !
0, 1, 1, 0, 0, 0, 0, 0, & ! 10
0, 0, 1, 1, 0, 0, 0, 0, & !
1, 0, 0, 1, 0, 0, 0, 0, & !
1, 0, 0, 0, 1, 0, 0, 0, & !
0, 1, 0, 0, 0, 1, 0, 0, & !
0, 0, 1, 0, 0, 0, 1, 0, & ! 15
0, 0, 0, 1, 0, 0, 0, 1, & !
0, 0, 0, 0, 1, 1, 0, 0, & !
0, 0, 0, 0, 0, 1, 1, 0, & !
0, 0, 0, 0, 0, 0, 1, 1, & !
0, 0, 0, 0, 1, 0, 0, 1, & ! 20
1, 1, 1, 1, 0, 0, 0, 0, & !
1, 1, 0, 0, 1, 1, 0, 0, & !
0, 1, 1, 0, 0, 1, 1, 0, & !
0, 0, 1, 1, 0, 0, 1, 1, & !
1, 0, 0, 1, 1, 0, 0, 1, & ! 25
0, 0, 0, 0, 1, 1, 1, 1, & !
1, 1, 1, 1, 1, 1, 1, 1 & !
],pReal),[nNode(11),NcellNode(geomType(11))]) ! 3D 8node 8ip
real(pReal), dimension(nNode(12),NcellNode(geomType(12))), parameter :: cellNodeParentNodeWeights12 = &
reshape(real([&
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & ! 5
0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & ! 10
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, & ! 15
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, & ! 20
1, 1, 1, 1, 0, 0, 0, 0, 2, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, & !
1, 1, 0, 0, 1, 1, 0, 0, 2, 0, 0, 0, 2, 0, 0, 0, 2, 2, 0, 0, & !
0, 1, 1, 0, 0, 1, 1, 0, 0, 2, 0, 0, 0, 2, 0, 0, 0, 2, 2, 0, & !
0, 0, 1, 1, 0, 0, 1, 1, 0, 0, 2, 0, 0, 0, 2, 0, 0, 0, 2, 2, & !
1, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0, 2, 0, 0, 0, 2, 2, 0, 0, 2, & ! 25
0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 2, 2, 2, 2, 0, 0, 0, 0, & !
3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4 & !
],pReal),[nNode(12),NcellNode(geomType(12))]) ! 3D 20node 8ip
real(pReal), dimension(nNode(13),NcellNode(geomType(13))), parameter :: cellNodeParentNodeWeights13 = &
reshape(real([&
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & ! 5
0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 1, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & ! 10
0, 1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, & ! 15
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, & !
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, & !
0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, & !
0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, & !
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, & ! 20
0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, & !
0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, & !
0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, & !
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, & !
0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, & ! 25
0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, & !
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, & ! 30
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, & !
0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, & !
4, 1, 1, 1, 0, 0, 0, 0, 8, 2, 2, 8, 0, 0, 0, 0, 0, 0, 0, 0, & !
1, 4, 1, 1, 0, 0, 0, 0, 8, 8, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, & !
1, 1, 4, 1, 0, 0, 0, 0, 2, 8, 8, 2, 0, 0, 0, 0, 0, 0, 0, 0, & ! 35
1, 1, 1, 4, 0, 0, 0, 0, 2, 2, 8, 8, 0, 0, 0, 0, 0, 0, 0, 0, & !
4, 1, 0, 0, 1, 1, 0, 0, 8, 0, 0, 0, 2, 0, 0, 0, 8, 2, 0, 0, & !
1, 4, 0, 0, 1, 1, 0, 0, 8, 0, 0, 0, 2, 0, 0, 0, 2, 8, 0, 0, & !
0, 4, 1, 0, 0, 1, 1, 0, 0, 8, 0, 0, 0, 2, 0, 0, 0, 8, 2, 0, & !
0, 1, 4, 0, 0, 1, 1, 0, 0, 8, 0, 0, 0, 2, 0, 0, 0, 2, 8, 0, & ! 40
0, 0, 4, 1, 0, 0, 1, 1, 0, 0, 8, 0, 0, 0, 2, 0, 0, 0, 8, 2, & !
0, 0, 1, 4, 0, 0, 1, 1, 0, 0, 8, 0, 0, 0, 2, 0, 0, 0, 2, 8, & !
1, 0, 0, 4, 1, 0, 0, 1, 0, 0, 0, 8, 0, 0, 0, 2, 2, 0, 0, 8, & !
4, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0, 8, 0, 0, 0, 2, 8, 0, 0, 2, & !
1, 1, 0, 0, 4, 1, 0, 0, 2, 0, 0, 0, 8, 0, 0, 0, 8, 2, 0, 0, & ! 45
1, 1, 0, 0, 1, 4, 0, 0, 2, 0, 0, 0, 8, 0, 0, 0, 2, 8, 0, 0, & !
0, 1, 1, 0, 0, 4, 1, 0, 0, 2, 0, 0, 0, 8, 0, 0, 0, 8, 2, 0, & !
0, 1, 1, 0, 0, 1, 4, 0, 0, 2, 0, 0, 0, 8, 0, 0, 0, 2, 8, 0, & !
0, 0, 1, 1, 0, 0, 4, 1, 0, 0, 2, 0, 0, 0, 8, 0, 0, 0, 8, 2, & !
0, 0, 1, 1, 0, 0, 1, 4, 0, 0, 2, 0, 0, 0, 8, 0, 0, 0, 2, 8, & ! 50
1, 0, 0, 1, 1, 0, 0, 4, 0, 0, 0, 2, 0, 0, 0, 8, 2, 0, 0, 8, & !
1, 0, 0, 1, 4, 0, 0, 1, 0, 0, 0, 2, 0, 0, 0, 8, 8, 0, 0, 2, & !
0, 0, 0, 0, 4, 1, 1, 1, 0, 0, 0, 0, 8, 2, 2, 8, 0, 0, 0, 0, & !
0, 0, 0, 0, 1, 4, 1, 1, 0, 0, 0, 0, 8, 8, 2, 2, 0, 0, 0, 0, & !
0, 0, 0, 0, 1, 1, 4, 1, 0, 0, 0, 0, 2, 8, 8, 2, 0, 0, 0, 0, & ! 55
0, 0, 0, 0, 1, 1, 1, 4, 0, 0, 0, 0, 2, 2, 8, 8, 0, 0, 0, 0, & !
24, 8, 4, 8, 8, 4, 3, 4, 32,12,12,32, 12, 4, 4,12, 32,12, 4,12, & !
8,24, 8, 4, 4, 8, 4, 3, 32,32,12,12, 12,12, 4, 4, 12,32,12, 4, & !
4, 8,24, 8, 3, 4, 8, 4, 12,32,32,12, 4,12,12, 4, 4,12,32,12, & !
8, 4, 8,24, 4, 3, 4, 8, 12,12,32,32, 4, 4,12,12, 12, 4,12,32, & ! 60
8, 4, 3, 4, 24, 8, 4, 8, 12, 4, 4,12, 32,12,12,32, 32,12, 4,12, & !
4, 8, 4, 3, 8,24, 8, 4, 12,12, 4, 4, 32,32,12,12, 12,32,12, 4, & !
3, 4, 8, 4, 4, 8,24, 8, 4,12,12, 4, 12,32,32,12, 4,12,32,12, & !
4, 3, 4, 8, 8, 4, 8,24, 4, 4,12,12, 12,12,32,32, 12, 4,12,32 & !
],pReal),[nNode(13),NcellNode(geomType(13))]) ! 3D 20node 27ip
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)), parameter :: CELL1 = &
reshape(int([&
1,2,3 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)), parameter :: CELL2 = &
reshape(int([&
1, 4, 7, 6, &
2, 5, 7, 4, &
3, 6, 7, 5 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)), parameter :: CELL3 = &
reshape(int([&
1, 5, 9, 8, &
5, 2, 6, 9, &
8, 9, 7, 4, &
9, 6, 3, 7 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)), parameter :: CELL4 = &
reshape(int([&
1, 5,13,12, &
5, 6,14,13, &
6, 2, 7,14, &
12,13,16,11, &
13,14,15,16, &
14, 7, 8,15, &
11,16,10, 4, &
16,15, 9,10, &
15, 8, 3, 9 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)), parameter :: CELL5 = &
reshape(int([&
1, 2, 3, 4 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)), parameter :: CELL6 = &
reshape(int([&
1, 5,11, 7, 8,12,15,14, &
5, 2, 6,11,12, 9,13,15, &
7,11, 6, 3,14,15,13,10, &
8,12,15, 4, 4, 9,13,10 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)), parameter :: CELL7 = &
reshape(int([&
1, 7,16, 9,10,17,21,19, &
7, 2, 8,16,17,11,18,21, &
9,16, 8, 3,19,21,18,12, &
10,17,21,19, 4,13,20,15, &
17,11,18,21,13, 5,14,20, &
19,21,18,12,15,20,14, 6 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)), parameter :: CELL8 = &
reshape(int([&
1, 2, 3, 4, 5, 6, 7, 8 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)), parameter :: CELL9 = &
reshape(int([&
1, 9,21,12,13,22,27,25, &
9, 2,10,21,22,14,23,27, &
12,21,11, 4,25,27,24,16, &
21,10, 3,11,27,23,15,24, &
13,22,27,25, 5,17,26,20, &
22,14,23,27,17, 6,18,26, &
25,27,24,16,20,26,19, 8, &
27,23,15,24,26,18, 7,19 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)])
integer(pInt), dimension(NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)), parameter :: CELL10 = &
reshape(int([&
1, 9,33,16,17,37,57,44, &
9,10,34,33,37,38,58,57, &
10, 2,11,34,38,18,39,58, &
16,33,36,15,44,57,60,43, &
33,34,35,36,57,58,59,60, &
34,11,12,35,58,39,40,59, &
15,36,14, 4,43,60,42,20, &
36,35,13,14,60,59,41,42, &
35,12, 3,13,59,40,19,41, &
17,37,57,44,21,45,61,52, &
37,38,58,57,45,46,62,61, &
38,18,39,58,46,22,47,62, &
44,57,60,43,52,61,64,51, &
57,58,59,60,61,62,63,64, &
58,39,40,59,62,47,48,63, &
43,60,42,20,51,64,50,24, &
60,59,41,42,64,63,49,50, &
59,40,19,41,63,48,23,49, &
21,45,61,52, 5,25,53,32, &
45,46,62,61,25,26,54,53, &
46,22,47,62,26, 6,27,54, &
52,61,64,51,32,53,56,31, &
61,62,63,64,53,54,55,56, &
62,47,48,63,54,27,28,55, &
51,64,50,24,31,56,30, 8, &
64,63,49,50,56,55,29,30, &
63,48,23,49,55,28, 7,29 &
],pInt),[NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)])
integer(pInt), dimension(NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)), parameter :: CELLFACE1 = &
reshape(int([&
2,3, &
3,1, &
1,2 &
],pInt),[NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)]) ! 2D 3node, VTK_TRIANGLE (5)
integer(pInt), dimension(NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)), parameter :: CELLFACE2 = &
reshape(int([&
2,3, &
4,1, &
3,4, &
1,2 &
],pInt),[NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)]) ! 2D 4node, VTK_QUAD (9)
integer(pInt), dimension(NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)), parameter :: CELLFACE3 = &
reshape(int([&
1,3,2, &
1,2,4, &
2,3,4, &
1,4,3 &
],pInt),[NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)]) ! 3D 4node, VTK_TETRA (10)
integer(pInt), dimension(NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)), parameter :: CELLFACE4 = &
reshape(int([&
2,3,7,6, &
4,1,5,8, &
3,4,8,7, &
1,2,6,5, &
5,6,7,8, &
1,4,3,2 &
],pInt),[NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)]) ! 3D 8node, VTK_HEXAHEDRON (12)
contains
subroutine tElement_init(self,elemType)
implicit none
class(tElement) :: self
integer(pInt), intent(in) :: elemType
self%elemType = elemType
self%Nnodes = Nnode (self%elemType)
self%geomType = geomType (self%elemType)
select case (self%elemType)
case(1_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights1
case(2_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights2
case(3_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights3
case(4_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights4
case(5_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights5
case(6_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights6
case(7_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights7
case(8_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights8
case(9_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights9
case(10_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights10
case(11_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights11
case(12_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights12
case(13_pInt)
self%cellNodeParentNodeWeights = cellNodeParentNodeWeights13
case default
print*, 'Mist'
end select
self%NcellNodes = NcellNode (self%geomType)
self%maxNnodeAtIP = maxNnodeAtIP (self%geomType)
self%nIPs = nIP (self%geomType)
self%cellType = cellType (self%geomType)
select case (self%geomType)
case(1_pInt)
self%NnodeAtIP = NnodeAtIP1
self%IPneighbor = IPneighbor1
self%cell = CELL1
case(2_pInt)
self%NnodeAtIP = NnodeAtIP2
self%IPneighbor = IPneighbor2
self%cell = CELL2
case(3_pInt)
self%NnodeAtIP = NnodeAtIP3
self%IPneighbor = IPneighbor3
self%cell = CELL3
case(4_pInt)
self%NnodeAtIP = NnodeAtIP4
self%IPneighbor = IPneighbor4
self%cell = CELL4
case(5_pInt)
self%NnodeAtIP = NnodeAtIP5
self%IPneighbor = IPneighbor5
self%cell = CELL5
case(6_pInt)
self%NnodeAtIP = NnodeAtIP6
self%IPneighbor = IPneighbor6
self%cell = CELL6
case(7_pInt)
self%NnodeAtIP = NnodeAtIP7
self%IPneighbor = IPneighbor7
self%cell = CELL7
case(8_pInt)
self%NnodeAtIP = NnodeAtIP8
self%IPneighbor = IPneighbor8
self%cell = CELL8
case(9_pInt)
self%NnodeAtIP = NnodeAtIP9
self%IPneighbor = IPneighbor9
self%cell = CELL9
case(10_pInt)
self%NnodeAtIP = NnodeAtIP10
self%IPneighbor = IPneighbor10
self%cell = CELL10
end select
self%NcellNodesPerCell = NCELLNODEPERCELL(self%cellType)
select case(self%cellType)
case(1_pInt)
self%cellFace = CELLFACE1
case(2_pInt)
self%cellFace = CELLFACE2
case(3_pInt)
self%cellFace = CELLFACE3
case(4_pInt)
self%cellFace = CELLFACE4
end select
self%nIPneighbors = size(self%IPneighbor,1)
write(6,'(/,a)') ' <<<+- element_init -+>>>'
write(6,*)' element type ',self%elemType
write(6,*)' geom type ',self%geomType
write(6,*)' cell type ',self%cellType
write(6,*)' # node ',self%Nnodes
write(6,*)' # IP ',self%nIPs
write(6,*)' # cellnode ',self%Ncellnodes
write(6,*)' # cellnode/cell ',self%NcellnodesPerCell
write(6,*)' # IP neighbor ',self%nIPneighbors
write(6,*)' max # node at IP ',self%maxNnodeAtIP
end subroutine tElement_init
end module element

79
src/homogenization.f90
View File

@ -71,11 +71,8 @@ subroutine homogenization_init
debug_e, &
debug_g
use mesh, only: &
mesh_maxNips, &
mesh_NcpElems, &
mesh_element, &
FE_Nips, &
FE_geomtype
theMesh, &
mesh_element
use constitutive, only: &
constitutive_plasticity_maxSizePostResults, &
constitutive_source_maxSizePostResults
@ -111,30 +108,18 @@ subroutine homogenization_init
logical :: valid
!--------------------------------------------------------------------------------------------------
! open material.config
if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present...
call IO_open_file(FILEUNIT,material_configFile) ! ... open material.config file
!--------------------------------------------------------------------------------------------------
! parse homogenization from config file
if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call homogenization_none_init
if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call homogenization_isostrain_init
if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call homogenization_RGC_init
!--------------------------------------------------------------------------------------------------
! parse thermal from config file
call IO_checkAndRewind(FILEUNIT)
if (any(thermal_type == THERMAL_isothermal_ID)) &
call thermal_isothermal_init()
if (any(thermal_type == THERMAL_adiabatic_ID)) &
call thermal_adiabatic_init(FILEUNIT)
if (any(thermal_type == THERMAL_conduction_ID)) &
call thermal_conduction_init(FILEUNIT)
if (any(thermal_type == THERMAL_isothermal_ID)) call thermal_isothermal_init
if (any(thermal_type == THERMAL_adiabatic_ID)) call thermal_adiabatic_init
if (any(thermal_type == THERMAL_conduction_ID)) call thermal_conduction_init
!--------------------------------------------------------------------------------------------------
! parse damage from config file
call IO_checkAndRewind(FILEUNIT)
! open material.config
if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present...
call IO_open_file(FILEUNIT,material_configFile) ! ... open material.config file
if (any(damage_type == DAMAGE_none_ID)) &
call damage_none_init()
if (any(damage_type == DAMAGE_local_ID)) &
@ -244,20 +229,20 @@ subroutine homogenization_init
!--------------------------------------------------------------------------------------------------
! allocate and initialize global variables
allocate(materialpoint_dPdF(3,3,3,3,mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_F0(3,3,mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
materialpoint_F0 = spread(spread(math_I3,3,mesh_maxNips),4,mesh_NcpElems) ! initialize to identity
allocate(materialpoint_F(3,3,mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_dPdF(3,3,3,3,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(materialpoint_F0(3,3,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
materialpoint_F0 = spread(spread(math_I3,3,theMesh%elem%nIPs),4,theMesh%nElems) ! initialize to identity
allocate(materialpoint_F(3,3,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
materialpoint_F = materialpoint_F0 ! initialize to identity
allocate(materialpoint_subF0(3,3,mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_subF(3,3,mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_P(3,3,mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_subFrac(mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_subStep(mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_subdt(mesh_maxNips,mesh_NcpElems), source=0.0_pReal)
allocate(materialpoint_requested(mesh_maxNips,mesh_NcpElems), source=.false.)
allocate(materialpoint_converged(mesh_maxNips,mesh_NcpElems), source=.true.)
allocate(materialpoint_doneAndHappy(2,mesh_maxNips,mesh_NcpElems), source=.true.)
allocate(materialpoint_subF0(3,3,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(materialpoint_subF(3,3,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(materialpoint_P(3,3,theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(materialpoint_subFrac(theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(materialpoint_subStep(theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(materialpoint_subdt(theMesh%elem%nIPs,theMesh%nElems), source=0.0_pReal)
allocate(materialpoint_requested(theMesh%elem%nIPs,theMesh%nElems), source=.false.)
allocate(materialpoint_converged(theMesh%elem%nIPs,theMesh%nElems), source=.true.)
allocate(materialpoint_doneAndHappy(2,theMesh%elem%nIPs,theMesh%nElems), source=.true.)
!--------------------------------------------------------------------------------------------------
! allocate and initialize global state and postresutls variables
@ -277,7 +262,7 @@ subroutine homogenization_init
+ homogenization_maxNgrains * (1 + crystallite_maxSizePostResults & ! crystallite size & crystallite results
+ 1 + constitutive_plasticity_maxSizePostResults & ! constitutive size & constitutive results
+ constitutive_source_maxSizePostResults)
allocate(materialpoint_results(materialpoint_sizeResults,mesh_maxNips,mesh_NcpElems))
allocate(materialpoint_results(materialpoint_sizeResults,theMesh%elem%nIPs,theMesh%nElems))
write(6,'(/,a)') ' <<<+- homogenization init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
@ -346,7 +331,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
crystallite_Lp, &
crystallite_Li0, &
crystallite_Li, &
crystallite_dPdF, &
crystallite_Tstar0_v, &
crystallite_Tstar_v, &
crystallite_partionedF0, &
@ -600,7 +584,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
IpLooping2: do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
if ( materialpoint_requested(i,e) .and. & ! process requested but...
.not. materialpoint_doneAndHappy(1,i,e)) then ! ...not yet done material points
call partitionDeformation(i,e) ! partition deformation onto constituents
call partitionDeformation(i,e) ! partition deformation onto constituents
crystallite_dt(1:myNgrains,i,e) = materialpoint_subdt(i,e) ! propagate materialpoint dt to grains
crystallite_requested(1:myNgrains,i,e) = .true. ! request calculation for constituents
else
@ -614,7 +598,8 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
! crystallite integration
! based on crystallite_partionedF0,.._partionedF
! incrementing by crystallite_dt
materialpoint_converged = crystallite_stress() !ToDo: MD not sure if that is the best logic
materialpoint_converged = crystallite_stress() !ToDo: MD not sure if that is the best logic
!--------------------------------------------------------------------------------------------------
! state update
@ -898,6 +883,8 @@ function postResults(ip,el)
use mesh, only: &
mesh_element
use material, only: &
thermalMapping, &
thermal_typeInstance, &
material_homogenizationAt, &
homogenization_typeInstance,&
mappingHomogenization, &
@ -937,7 +924,7 @@ function postResults(ip,el)
postResults
integer(pInt) :: &
startPos, endPos ,&
of, instance
of, instance, homog
postResults = 0.0_pReal
@ -957,10 +944,14 @@ function postResults(ip,el)
chosenThermal: select case (thermal_type(mesh_element(3,el)))
case (THERMAL_adiabatic_ID) chosenThermal
postResults(startPos:endPos) = thermal_adiabatic_postResults(ip, el)
homog = mappingHomogenization(2,ip,el)
postResults(startPos:endPos) = &
thermal_adiabatic_postResults(homog,thermal_typeInstance(homog),thermalMapping(homog)%p(ip,el))
case (THERMAL_conduction_ID) chosenThermal
postResults(startPos:endPos) = thermal_conduction_postResults(ip, el)
homog = mappingHomogenization(2,ip,el)
postResults(startPos:endPos) = &
thermal_conduction_postResults(homog,thermal_typeInstance(homog),thermalMapping(homog)%p(ip,el))
end select chosenThermal
startPos = endPos + 1_pInt

180
src/kinematics_cleavage_opening.f90
View File

@ -11,20 +11,22 @@ module kinematics_cleavage_opening
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
kinematics_cleavage_opening_sizePostResults, & !< cumulative size of post results
kinematics_cleavage_opening_offset, & !< which kinematics is my current damage mechanism?
kinematics_cleavage_opening_instance !< instance of damage kinematics mechanism
integer(pInt), dimension(:), allocatable, private :: kinematics_cleavage_opening_instance
integer(pInt), dimension(:,:), allocatable, target, public :: &
kinematics_cleavage_opening_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
kinematics_cleavage_opening_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
kinematics_cleavage_opening_Noutput !< number of outputs per instance of this damage
type, private :: tParameters !< container type for internal constitutive parameters
integer(pInt) :: &
totalNcleavage
integer(pInt), dimension(:), allocatable :: &
Ncleavage !< active number of cleavage systems per family
real(pReal) :: &
sdot0, &
n
real(pReal), dimension(:), allocatable :: &
critDisp, &
critLoad
end type
! Begin Deprecated
integer(pInt), dimension(:), allocatable, private :: &
kinematics_cleavage_opening_totalNcleavage !< total number of cleavage systems
@ -38,6 +40,7 @@ module kinematics_cleavage_opening
real(pReal), dimension(:,:), allocatable, private :: &
kinematics_cleavage_opening_critDisp, &
kinematics_cleavage_opening_critLoad
! End Deprecated
public :: &
kinematics_cleavage_opening_init, &
@ -50,7 +53,7 @@ contains
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine kinematics_cleavage_opening_init(fileUnit)
subroutine kinematics_cleavage_opening_init()
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
@ -60,41 +63,25 @@ subroutine kinematics_cleavage_opening_init(fileUnit)
debug_level,&
debug_constitutive,&
debug_levelBasic
use config, only: &
config_phase
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
IO_timeStamp
use material, only: &
phase_kinematics, &
phase_Nkinematics, &
phase_Noutput, &
KINEMATICS_cleavage_opening_label, &
KINEMATICS_cleavage_opening_ID
use config, only: &
material_Nphase, &
MATERIAL_partPhase
use lattice, only: &
lattice_maxNcleavageFamily, &
lattice_NcleavageSystem
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: tempInt
real(pReal), allocatable, dimension(:) :: tempFloat
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: maxNinstance,phase,instance,kinematics
integer(pInt) :: Nchunks_CleavageFamilies = 0_pInt, j
character(len=65536) :: &
tag = '', &
line = ''
integer(pInt) :: maxNinstance,p,instance,kinematics
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_cleavage_opening_LABEL//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
@ -106,21 +93,11 @@ subroutine kinematics_cleavage_opening_init(fileUnit)
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
allocate(kinematics_cleavage_opening_offset(material_Nphase), source=0_pInt)
allocate(kinematics_cleavage_opening_instance(material_Nphase), source=0_pInt)
do phase = 1, material_Nphase
kinematics_cleavage_opening_instance(phase) = count(phase_kinematics(:,1:phase) == kinematics_cleavage_opening_ID)
do kinematics = 1, phase_Nkinematics(phase)
if (phase_kinematics(kinematics,phase) == kinematics_cleavage_opening_ID) &
kinematics_cleavage_opening_offset(phase) = kinematics
enddo
allocate(kinematics_cleavage_opening_instance(size(config_phase)), source=0_pInt)
do p = 1_pInt, size(config_phase)
kinematics_cleavage_opening_instance(p) = count(phase_kinematics(:,1:p) == kinematics_cleavage_opening_ID) ! ToDo: count correct?
enddo
allocate(kinematics_cleavage_opening_sizePostResults(maxNinstance), source=0_pInt)
allocate(kinematics_cleavage_opening_sizePostResult(maxval(phase_Noutput),maxNinstance), source=0_pInt)
allocate(kinematics_cleavage_opening_output(maxval(phase_Noutput),maxNinstance))
kinematics_cleavage_opening_output = ''
allocate(kinematics_cleavage_opening_Noutput(maxNinstance), source=0_pInt)
allocate(kinematics_cleavage_opening_critDisp(lattice_maxNcleavageFamily,maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_critLoad(lattice_maxNcleavageFamily,maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_Ncleavage(lattice_maxNcleavageFamily,maxNinstance), source=0_pInt)
@ -128,90 +105,51 @@ subroutine kinematics_cleavage_opening_init(fileUnit)
allocate(kinematics_cleavage_opening_sdot_0(maxNinstance), source=0.0_pReal)
allocate(kinematics_cleavage_opening_N(maxNinstance), source=0.0_pReal)
rewind(fileUnit)
phase = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase) ! wind forward to <phase>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next phase section
phase = phase + 1_pInt ! advance phase section counter
cycle ! skip to next line
endif
if (phase > 0_pInt ) then; if (any(phase_kinematics(:,phase) == KINEMATICS_cleavage_opening_ID)) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = kinematics_cleavage_opening_instance(phase) ! which instance of my damage is present phase
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
select case(tag)
case ('anisobrittle_sdot0')
kinematics_cleavage_opening_sdot_0(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('anisobrittle_ratesensitivity')
kinematics_cleavage_opening_N(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('ncleavage') !
Nchunks_CleavageFamilies = chunkPos(1) - 1_pInt
do j = 1_pInt, Nchunks_CleavageFamilies
kinematics_cleavage_opening_Ncleavage(j,instance) = IO_intValue(line,chunkPos,1_pInt+j)
enddo
do p = 1_pInt, size(config_phase)
if (all(phase_kinematics(:,p) /= KINEMATICS_cleavage_opening_ID)) cycle
instance = kinematics_cleavage_opening_instance(p)
kinematics_cleavage_opening_sdot_0(instance) = config_phase(p)%getFloat('anisobrittle_sdot0')
kinematics_cleavage_opening_N(instance) = config_phase(p)%getFloat('anisobrittle_ratesensitivity')
tempInt = config_phase(p)%getInts('ncleavage')
kinematics_cleavage_opening_Ncleavage(1:size(tempInt),instance) = tempInt
case ('anisobrittle_criticaldisplacement')
do j = 1_pInt, Nchunks_CleavageFamilies
kinematics_cleavage_opening_critDisp(j,instance) = IO_floatValue(line,chunkPos,1_pInt+j)
enddo
tempFloat = config_phase(p)%getFloats('anisobrittle_criticaldisplacement',requiredSize=size(tempInt))
kinematics_cleavage_opening_critDisp(1:size(tempInt),instance) = tempFloat
case ('anisobrittle_criticalload')
do j = 1_pInt, Nchunks_CleavageFamilies
kinematics_cleavage_opening_critLoad(j,instance) = IO_floatValue(line,chunkPos,1_pInt+j)
enddo
tempFloat = config_phase(p)%getFloats('anisobrittle_criticalload',requiredSize=size(tempInt))
kinematics_cleavage_opening_critLoad(1:size(tempInt),instance) = tempFloat
end select
endif; endif
enddo parsingFile
!--------------------------------------------------------------------------------------------------
! sanity checks
sanityChecks: do phase = 1_pInt, material_Nphase
myPhase: if (any(phase_kinematics(:,phase) == KINEMATICS_cleavage_opening_ID)) then
instance = kinematics_cleavage_opening_instance(phase)
kinematics_cleavage_opening_Ncleavage(1:lattice_maxNcleavageFamily,instance) = &
min(lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,phase),& ! limit active cleavage systems per family to min of available and requested
kinematics_cleavage_opening_Ncleavage(1:lattice_maxNcleavageFamily,instance) = &
min(lattice_NcleavageSystem(1:lattice_maxNcleavageFamily,p),& ! limit active cleavage systems per family to min of available and requested
kinematics_cleavage_opening_Ncleavage(1:lattice_maxNcleavageFamily,instance))
kinematics_cleavage_opening_totalNcleavage(instance) = sum(kinematics_cleavage_opening_Ncleavage(:,instance)) ! how many cleavage systems altogether
if (kinematics_cleavage_opening_sdot_0(instance) <= 0.0_pReal) &
call IO_error(211_pInt,el=instance,ext_msg='sdot_0 ('//KINEMATICS_cleavage_opening_LABEL//')')
if (any(kinematics_cleavage_opening_critDisp(1:Nchunks_CleavageFamilies,instance) < 0.0_pReal)) &
if (any(kinematics_cleavage_opening_critDisp(1:size(tempInt),instance) < 0.0_pReal)) &
call IO_error(211_pInt,el=instance,ext_msg='critical_displacement ('//KINEMATICS_cleavage_opening_LABEL//')')
if (any(kinematics_cleavage_opening_critLoad(1:Nchunks_CleavageFamilies,instance) < 0.0_pReal)) &
if (any(kinematics_cleavage_opening_critLoad(1:size(tempInt),instance) < 0.0_pReal)) &
call IO_error(211_pInt,el=instance,ext_msg='critical_load ('//KINEMATICS_cleavage_opening_LABEL//')')
if (kinematics_cleavage_opening_N(instance) <= 0.0_pReal) &
call IO_error(211_pInt,el=instance,ext_msg='rate_sensitivity ('//KINEMATICS_cleavage_opening_LABEL//')')
endif myPhase
enddo sanityChecks
enddo
end subroutine kinematics_cleavage_opening_init
!--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the velocity gradient
!--------------------------------------------------------------------------------------------------
subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tstar_v, ipc, ip, el)
subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
use prec, only: &
tol_math_check
use math, only: &
math_mul33xx33
use material, only: &
phaseAt, phasememberAt, &
material_phase, &
material_homog, &
damage, &
damageMapping
use lattice, only: &
lattice_Scleavage, &
lattice_Scleavage_v, &
lattice_maxNcleavageFamily, &
lattice_NcleavageSystem
@ -220,36 +158,33 @@ subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tstar
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), intent(in), dimension(6) :: &
Tstar_v !< 2nd Piola-Kirchhoff stress
real(pReal), intent(in), dimension(3,3) :: &
S
real(pReal), intent(out), dimension(3,3) :: &
Ld !< damage velocity gradient
real(pReal), intent(out), dimension(3,3,3,3) :: &
dLd_dTstar3333 !< derivative of Ld with respect to Tstar (4th-order tensor)
dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
integer(pInt) :: &
phase, &
constituent, &
instance, &
instance, phase, &
homog, damageOffset, &
f, i, index_myFamily, k, l, m, n
real(pReal) :: &
traction_d, traction_t, traction_n, traction_crit, &
udotd, dudotd_dt, udott, dudott_dt, udotn, dudotn_dt
phase = phaseAt(ipc,ip,el)
constituent = phasememberAt(ipc,ip,el)
phase = material_phase(ipc,ip,el)
instance = kinematics_cleavage_opening_instance(phase)
homog = material_homog(ip,el)
damageOffset = damageMapping(homog)%p(ip,el)
Ld = 0.0_pReal
dLd_dTstar3333 = 0.0_pReal
dLd_dTstar = 0.0_pReal
do f = 1_pInt,lattice_maxNcleavageFamily
index_myFamily = sum(lattice_NcleavageSystem(1:f-1_pInt,phase)) ! at which index starts my family
do i = 1_pInt,kinematics_cleavage_opening_Ncleavage(f,instance) ! process each (active) cleavage system in family
traction_d = dot_product(Tstar_v,lattice_Scleavage_v(1:6,1,index_myFamily+i,phase))
traction_t = dot_product(Tstar_v,lattice_Scleavage_v(1:6,2,index_myFamily+i,phase))
traction_n = dot_product(Tstar_v,lattice_Scleavage_v(1:6,3,index_myFamily+i,phase))
traction_d = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase))
traction_t = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase))
traction_n = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase))
traction_crit = kinematics_cleavage_opening_critLoad(f,instance)* &
damage(homog)%p(damageOffset)*damage(homog)%p(damageOffset)
udotd = &
@ -261,7 +196,7 @@ subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tstar
dudotd_dt = sign(1.0_pReal,traction_d)*udotd*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_d) - traction_crit)
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
dLd_dTstar3333(k,l,m,n) = dLd_dTstar3333(k,l,m,n) + &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotd_dt*lattice_Scleavage(k,l,1,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,1,index_myFamily+i,phase)
endif
@ -275,7 +210,7 @@ subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tstar
dudott_dt = sign(1.0_pReal,traction_t)*udott*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_t) - traction_crit)
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
dLd_dTstar3333(k,l,m,n) = dLd_dTstar3333(k,l,m,n) + &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudott_dt*lattice_Scleavage(k,l,2,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,2,index_myFamily+i,phase)
endif
@ -289,11 +224,10 @@ subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tstar
dudotn_dt = sign(1.0_pReal,traction_n)*udotn*kinematics_cleavage_opening_N(instance)/ &
max(0.0_pReal, abs(traction_n) - traction_crit)
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
dLd_dTstar3333(k,l,m,n) = dLd_dTstar3333(k,l,m,n) + &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotn_dt*lattice_Scleavage(k,l,3,index_myFamily+i,phase)* &
lattice_Scleavage(m,n,3,index_myFamily+i,phase)
endif
enddo
enddo

190
src/kinematics_slipplane_opening.f90
View File

@ -11,20 +11,22 @@ module kinematics_slipplane_opening
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
kinematics_slipplane_opening_sizePostResults, & !< cumulative size of post results
kinematics_slipplane_opening_offset, & !< which kinematics is my current damage mechanism?
kinematics_slipplane_opening_instance !< instance of damage kinematics mechanism
integer(pInt), dimension(:,:), allocatable, target, public :: &
kinematics_slipplane_opening_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
kinematics_slipplane_opening_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
kinematics_slipplane_opening_Noutput !< number of outputs per instance of this damage
integer(pInt), dimension(:), allocatable, private :: kinematics_slipplane_opening_instance
type, private :: tParameters !< container type for internal constitutive parameters
integer(pInt) :: &
totalNslip
integer(pInt), dimension(:), allocatable :: &
Nslip !< active number of slip systems per family
real(pReal) :: &
sdot0, &
n
real(pReal), dimension(:), allocatable :: &
critDisp, &
critPlasticStrain
end type
! Begin Deprecated
integer(pInt), dimension(:), allocatable, private :: &
kinematics_slipplane_opening_totalNslip !< total number of slip systems
@ -38,6 +40,7 @@ module kinematics_slipplane_opening
real(pReal), dimension(:,:), allocatable, private :: &
kinematics_slipplane_opening_critPlasticStrain, &
kinematics_slipplane_opening_critLoad
! End Deprecated
public :: &
kinematics_slipplane_opening_init, &
@ -50,7 +53,7 @@ contains
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine kinematics_slipplane_opening_init(fileUnit)
subroutine kinematics_slipplane_opening_init()
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
@ -60,41 +63,25 @@ subroutine kinematics_slipplane_opening_init(fileUnit)
debug_level,&
debug_constitutive,&
debug_levelBasic
use config, only: &
config_phase
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
IO_timeStamp
use material, only: &
phase_kinematics, &
phase_Nkinematics, &
phase_Noutput, &
KINEMATICS_slipplane_opening_label, &
KINEMATICS_slipplane_opening_ID
use config, only: &
material_Nphase, &
MATERIAL_partPhase
use lattice, only: &
lattice_maxNslipFamily, &
lattice_NslipSystem
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: tempInt
real(pReal), allocatable, dimension(:) :: tempFloat
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: maxNinstance,phase,instance,kinematics
integer(pInt) :: Nchunks_SlipFamilies = 0_pInt, j
character(len=65536) :: &
tag = '', &
line = ''
integer(pInt) :: maxNinstance,p,instance,kinematics
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_slipplane_opening_LABEL//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
@ -106,21 +93,11 @@ subroutine kinematics_slipplane_opening_init(fileUnit)
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
allocate(kinematics_slipplane_opening_offset(material_Nphase), source=0_pInt)
allocate(kinematics_slipplane_opening_instance(material_Nphase), source=0_pInt)
do phase = 1, material_Nphase
kinematics_slipplane_opening_instance(phase) = count(phase_kinematics(:,1:phase) == kinematics_slipplane_opening_ID)
do kinematics = 1, phase_Nkinematics(phase)
if (phase_kinematics(kinematics,phase) == kinematics_slipplane_opening_ID) &
kinematics_slipplane_opening_offset(phase) = kinematics
enddo
allocate(kinematics_slipplane_opening_instance(size(config_phase)), source=0_pInt)
do p = 1_pInt, size(config_phase)
kinematics_slipplane_opening_instance(p) = count(phase_kinematics(:,1:p) == kinematics_slipplane_opening_ID) ! ToDo: count correct?
enddo
allocate(kinematics_slipplane_opening_sizePostResults(maxNinstance), source=0_pInt)
allocate(kinematics_slipplane_opening_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
allocate(kinematics_slipplane_opening_output(maxval(phase_Noutput),maxNinstance))
kinematics_slipplane_opening_output = ''
allocate(kinematics_slipplane_opening_Noutput(maxNinstance), source=0_pInt)
allocate(kinematics_slipplane_opening_critLoad(lattice_maxNslipFamily,maxNinstance), source=0.0_pReal)
allocate(kinematics_slipplane_opening_critPlasticStrain(lattice_maxNslipFamily,maxNinstance),source=0.0_pReal)
allocate(kinematics_slipplane_opening_Nslip(lattice_maxNslipFamily,maxNinstance), source=0_pInt)
@ -128,61 +105,22 @@ subroutine kinematics_slipplane_opening_init(fileUnit)
allocate(kinematics_slipplane_opening_N(maxNinstance), source=0.0_pReal)
allocate(kinematics_slipplane_opening_sdot_0(maxNinstance), source=0.0_pReal)
rewind(fileUnit)
phase = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase) ! wind forward to <phase>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next phase section
phase = phase + 1_pInt ! advance phase section counter
cycle ! skip to next line
endif
if (phase > 0_pInt ) then; if (any(phase_kinematics(:,phase) == KINEMATICS_slipplane_opening_ID)) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = kinematics_slipplane_opening_instance(phase) ! which instance of my damage is present phase
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
select case(tag)
case ('nslip') !
Nchunks_SlipFamilies = chunkPos(1) - 1_pInt
do j = 1_pInt, Nchunks_SlipFamilies
kinematics_slipplane_opening_Nslip(j,instance) = IO_intValue(line,chunkPos,1_pInt+j)
enddo
do p = 1_pInt, size(config_phase)
if (all(phase_kinematics(:,p) /= KINEMATICS_slipplane_opening_ID)) cycle
instance = kinematics_slipplane_opening_instance(p)
kinematics_slipplane_opening_sdot_0(instance) = config_phase(p)%getFloat('anisoductile_sdot0')
kinematics_slipplane_opening_N(instance) = config_phase(p)%getFloat('anisoductile_ratesensitivity')
tempInt = config_phase(p)%getInts('ncleavage')
kinematics_slipplane_opening_Nslip(1:size(tempInt),instance) = tempInt
case ('anisoductile_sdot0')
kinematics_slipplane_opening_sdot_0(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('anisoductile_criticalplasticstrain')
do j = 1_pInt, Nchunks_SlipFamilies
kinematics_slipplane_opening_critPlasticStrain(j,instance) = IO_floatValue(line,chunkPos,1_pInt+j)
enddo
case ('anisoductile_ratesensitivity')
kinematics_slipplane_opening_N(instance) = IO_floatValue(line,chunkPos,2_pInt)
tempFloat = config_phase(p)%getFloats('anisoductile_criticalplasticstrain',requiredSize=size(tempInt))
kinematics_slipplane_opening_critPlasticStrain(1:size(tempInt),instance) = tempFloat
case ('anisoductile_criticalload')
do j = 1_pInt, Nchunks_SlipFamilies
kinematics_slipplane_opening_critLoad(j,instance) = IO_floatValue(line,chunkPos,1_pInt+j)
enddo
end select
endif; endif
enddo parsingFile
tempFloat = config_phase(p)%getFloats('anisoductile_criticalload',requiredSize=size(tempInt))
kinematics_slipplane_opening_critLoad(1:size(tempInt),instance) = tempFloat
!--------------------------------------------------------------------------------------------------
! sanity checks
sanityChecks: do phase = 1_pInt, material_Nphase
myPhase: if (any(phase_kinematics(:,phase) == KINEMATICS_slipplane_opening_ID)) then
instance = kinematics_slipplane_opening_instance(phase)
kinematics_slipplane_opening_Nslip(1:lattice_maxNslipFamily,instance) = &
min(lattice_NslipSystem(1:lattice_maxNslipFamily,phase),& ! limit active cleavage systems per family to min of available and requested
min(lattice_NslipSystem(1:lattice_maxNslipFamily,p),& ! limit active cleavage systems per family to min of available and requested
kinematics_slipplane_opening_Nslip(1:lattice_maxNslipFamily,instance))
kinematics_slipplane_opening_totalNslip(instance) = sum(kinematics_slipplane_opening_Nslip(:,instance))
if (kinematics_slipplane_opening_sdot_0(instance) <= 0.0_pReal) &
@ -191,18 +129,18 @@ subroutine kinematics_slipplane_opening_init(fileUnit)
call IO_error(211_pInt,el=instance,ext_msg='criticaPlasticStrain ('//KINEMATICS_slipplane_opening_LABEL//')')
if (kinematics_slipplane_opening_N(instance) <= 0.0_pReal) &
call IO_error(211_pInt,el=instance,ext_msg='rate_sensitivity ('//KINEMATICS_slipplane_opening_LABEL//')')
endif myPhase
enddo sanityChecks
enddo
end subroutine kinematics_slipplane_opening_init
!--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the velocity gradient
!--------------------------------------------------------------------------------------------------
subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tstar_v, ipc, ip, el)
subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
use prec, only: &
tol_math_check
use math, only: &
math_mul33xx33
use lattice, only: &
lattice_maxNslipFamily, &
lattice_NslipSystem, &
@ -210,53 +148,41 @@ subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tsta
lattice_st, &
lattice_sn
use material, only: &
phaseAt, phasememberAt, &
material_phase, &
material_homog, &
damage, &
damageMapping
use math, only: &
math_Plain3333to99, &
math_I3, &
math_identity4th, &
math_symmetric33, &
math_Mandel33to6, &
math_tensorproduct33, &
math_det33, &
math_mul33x33
math_tensorproduct33
implicit none
integer(pInt), intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), intent(in), dimension(6) :: &
Tstar_v !< 2nd Piola-Kirchhoff stress
real(pReal), intent(in), dimension(3,3) :: &
S
real(pReal), intent(out), dimension(3,3) :: &
Ld !< damage velocity gradient
real(pReal), intent(out), dimension(3,3,3,3) :: &
dLd_dTstar3333 !< derivative of Ld with respect to Tstar (4th-order tensor)
dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
real(pReal), dimension(3,3) :: &
projection_d, projection_t, projection_n !< projection modes 3x3 tensor
real(pReal), dimension(6) :: &
projection_d_v, projection_t_v, projection_n_v !< projection modes 3x3 vector
integer(pInt) :: &
phase, &
constituent, &
instance, &
instance, phase, &
homog, damageOffset, &
f, i, index_myFamily, k, l, m, n
real(pReal) :: &
traction_d, traction_t, traction_n, traction_crit, &
udotd, dudotd_dt, udott, dudott_dt, udotn, dudotn_dt
phase = phaseAt(ipc,ip,el)
constituent = phasememberAt(ipc,ip,el)
phase = material_phase(ipc,ip,el)
instance = kinematics_slipplane_opening_instance(phase)
homog = material_homog(ip,el)
damageOffset = damageMapping(homog)%p(ip,el)
Ld = 0.0_pReal
dLd_dTstar3333 = 0.0_pReal
dLd_dTstar = 0.0_pReal
do f = 1_pInt,lattice_maxNslipFamily
index_myFamily = sum(lattice_NslipSystem(1:f-1_pInt,phase)) ! at which index starts my family
do i = 1_pInt,kinematics_slipplane_opening_Nslip(f,instance) ! process each (active) slip system in family
@ -267,13 +193,10 @@ subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tsta
projection_n = math_tensorproduct33(lattice_sn(1:3,index_myFamily+i,phase),&
lattice_sn(1:3,index_myFamily+i,phase))
projection_d_v(1:6) = math_Mandel33to6(math_symmetric33(projection_d(1:3,1:3)))
projection_t_v(1:6) = math_Mandel33to6(math_symmetric33(projection_t(1:3,1:3)))
projection_n_v(1:6) = math_Mandel33to6(math_symmetric33(projection_n(1:3,1:3)))
traction_d = dot_product(Tstar_v,projection_d_v(1:6))
traction_t = dot_product(Tstar_v,projection_t_v(1:6))
traction_n = dot_product(Tstar_v,projection_n_v(1:6))
traction_d = math_mul33xx33(S,projection_d)
traction_t = math_mul33xx33(S,projection_t)
traction_n = math_mul33xx33(S,projection_n)
traction_crit = kinematics_slipplane_opening_critLoad(f,instance)* &
damage(homog)%p(damageOffset) ! degrading critical load carrying capacity by damage
@ -287,7 +210,7 @@ subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tsta
Ld = Ld + udotd*projection_d
dudotd_dt = udotd*kinematics_slipplane_opening_N(instance)/traction_d
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
dLd_dTstar3333(k,l,m,n) = dLd_dTstar3333(k,l,m,n) + &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotd_dt*projection_d(k,l)*projection_d(m,n)
endif
@ -300,9 +223,10 @@ subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tsta
Ld = Ld + udott*projection_t
dudott_dt = udott*kinematics_slipplane_opening_N(instance)/traction_t
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
dLd_dTstar3333(k,l,m,n) = dLd_dTstar3333(k,l,m,n) + &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudott_dt*projection_t(k,l)*projection_t(m,n)
endif
udotn = &
kinematics_slipplane_opening_sdot_0(instance)* &
(max(0.0_pReal,traction_n)/traction_crit - &
@ -311,7 +235,7 @@ subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar3333, Tsta
Ld = Ld + udotn*projection_n
dudotn_dt = udotn*kinematics_slipplane_opening_N(instance)/traction_n
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
dLd_dTstar3333(k,l,m,n) = dLd_dTstar3333(k,l,m,n) + &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) + &
dudotn_dt*projection_n(k,l)*projection_n(m,n)
endif
enddo

328
src/kinematics_thermal_expansion.f90
View File

@ -4,34 +4,24 @@
!> @details to be done
!--------------------------------------------------------------------------------------------------
module kinematics_thermal_expansion
use prec, only: &
pReal, &
pInt
use prec, only: &
pReal, &
pInt
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
kinematics_thermal_expansion_sizePostResults, & !< cumulative size of post results
kinematics_thermal_expansion_offset, & !< which kinematics is my current damage mechanism?
kinematics_thermal_expansion_instance !< instance of damage kinematics mechanism
integer(pInt), dimension(:,:), allocatable, target, public :: &
kinematics_thermal_expansion_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
kinematics_thermal_expansion_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
kinematics_thermal_expansion_Noutput !< number of outputs per instance of this damage
! enum, bind(c) ! ToDo kinematics need state machinery to deal with sizePostResult
! enumerator :: undefined_ID, & ! possible remedy is to decouple having state vars from having output
! thermalexpansionrate_ID ! which means to separate user-defined types tState + tOutput...
! end enum
public :: &
kinematics_thermal_expansion_init, &
kinematics_thermal_expansion_initialStrain, &
kinematics_thermal_expansion_LiAndItsTangent
implicit none
private
type, private :: tParameters
real(pReal), allocatable, dimension(:,:,:) :: &
expansion
end type tParameters
type(tParameters), dimension(:), allocatable :: param
public :: &
kinematics_thermal_expansion_init, &
kinematics_thermal_expansion_initialStrain, &
kinematics_thermal_expansion_LiAndItsTangent
contains
@ -40,197 +30,129 @@ contains
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine kinematics_thermal_expansion_init(fileUnit)
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
compiler_options
#endif
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_warning, &
IO_error, &
IO_timeStamp, &
IO_EOF
use material, only: &
phase_kinematics, &
phase_Nkinematics, &
phase_Noutput, &
KINEMATICS_thermal_expansion_label, &
KINEMATICS_thermal_expansion_ID
use config, only: &
material_Nphase, &
MATERIAL_partPhase
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: maxNinstance,phase,instance,kinematics
character(len=65536) :: &
tag = '', &
line = ''
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_thermal_expansion_LABEL//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
maxNinstance = int(count(phase_kinematics == KINEMATICS_thermal_expansion_ID),pInt)
if (maxNinstance == 0_pInt) return
subroutine kinematics_thermal_expansion_init()
use debug, only: &
debug_level,&
debug_constitutive,&
debug_levelBasic
use material, only: &
phase_kinematics, &
KINEMATICS_thermal_expansion_label, &
KINEMATICS_thermal_expansion_ID
use config, only: &
config_phase
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
implicit none
integer(pInt) :: &
Ninstance, &
p, i
real(pReal), dimension(:), allocatable :: &
temp
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_thermal_expansion_LABEL//' init -+>>>'
allocate(kinematics_thermal_expansion_offset(material_Nphase), source=0_pInt)
allocate(kinematics_thermal_expansion_instance(material_Nphase), source=0_pInt)
do phase = 1, material_Nphase
kinematics_thermal_expansion_instance(phase) = count(phase_kinematics(:,1:phase) == kinematics_thermal_expansion_ID)
do kinematics = 1, phase_Nkinematics(phase)
if (phase_kinematics(kinematics,phase) == kinematics_thermal_expansion_ID) &
kinematics_thermal_expansion_offset(phase) = kinematics
enddo
enddo
allocate(kinematics_thermal_expansion_sizePostResults(maxNinstance), source=0_pInt)
allocate(kinematics_thermal_expansion_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
allocate(kinematics_thermal_expansion_output(maxval(phase_Noutput),maxNinstance))
kinematics_thermal_expansion_output = ''
allocate(kinematics_thermal_expansion_Noutput(maxNinstance), source=0_pInt)
rewind(fileUnit)
phase = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase) ! wind forward to <phase>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next phase section
phase = phase + 1_pInt ! advance phase section counter
cycle ! skip to next line
endif
if (phase > 0_pInt ) then; if (any(phase_kinematics(:,phase) == KINEMATICS_thermal_expansion_ID)) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
instance = kinematics_thermal_expansion_instance(phase) ! which instance of my damage is present phase
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key...
select case(tag)
! case ('(output)')
! output = IO_lc(IO_stringValue(line,chunkPos,2_pInt)) ! ...and corresponding output
! select case(output)
! case ('thermalexpansionrate')
! kinematics_thermal_expansion_Noutput(instance) = kinematics_thermal_expansion_Noutput(instance) + 1_pInt
! kinematics_thermal_expansion_outputID(kinematics_thermal_expansion_Noutput(instance),instance) = &
! thermalexpansionrate_ID
! kinematics_thermal_expansion_output(kinematics_thermal_expansion_Noutput(instance),instance) = output
! ToDo add sizePostResult loop afterwards...
end select
endif; endif
enddo parsingFile
Ninstance = int(count(phase_kinematics == KINEMATICS_thermal_expansion_ID),pInt)
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(param(Ninstance))
do p = 1_pInt, size(phase_kinematics)
if (all(phase_kinematics(:,p) /= KINEMATICS_thermal_expansion_ID)) cycle
! ToDo: Here we need to decide how to extend the concept of instances to
! kinetics and sources. I would suggest that the same mechanism exists at maximum once per phase
! read up to three parameters (constant, linear, quadratic with T)
temp = config_phase(p)%getFloats('thermal_expansion11')
!lattice_thermalExpansion33(1,1,1:size(temp),p) = temp
temp = config_phase(p)%getFloats('thermal_expansion22', &
defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp))
!lattice_thermalExpansion33(2,2,1:size(temp),p) = temp
temp = config_phase(p)%getFloats('thermal_expansion33', &
defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp))
enddo
end subroutine kinematics_thermal_expansion_init
!--------------------------------------------------------------------------------------------------
!> @brief report initial thermal strain based on current temperature deviation from reference
!--------------------------------------------------------------------------------------------------
pure function kinematics_thermal_expansion_initialStrain(ipc, ip, el)
use material, only: &
material_phase, &
material_homog, &
temperature, &
thermalMapping
use lattice, only: &
lattice_thermalExpansion33, &
lattice_referenceTemperature
pure function kinematics_thermal_expansion_initialStrain(homog,phase,offset)
use material, only: &
temperature
use lattice, only: &
lattice_thermalExpansion33, &
lattice_referenceTemperature
implicit none
integer(pInt), intent(in) :: &
phase, &
homog, offset
real(pReal), dimension(3,3) :: &
kinematics_thermal_expansion_initialStrain !< initial thermal strain (should be small strain, though)
implicit none
integer(pInt), intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), dimension(3,3) :: &
kinematics_thermal_expansion_initialStrain !< initial thermal strain (should be small strain, though)
integer(pInt) :: &
phase, &
homog, offset
phase = material_phase(ipc,ip,el)
homog = material_homog(ip,el)
offset = thermalMapping(homog)%p(ip,el)
kinematics_thermal_expansion_initialStrain = &
(temperature(homog)%p(offset) - lattice_referenceTemperature(phase))**1 / 1. * &
lattice_thermalExpansion33(1:3,1:3,1,phase) + & ! constant coefficient
(temperature(homog)%p(offset) - lattice_referenceTemperature(phase))**2 / 2. * &
lattice_thermalExpansion33(1:3,1:3,2,phase) + & ! linear coefficient
(temperature(homog)%p(offset) - lattice_referenceTemperature(phase))**3 / 3. * &
lattice_thermalExpansion33(1:3,1:3,3,phase) ! quadratic coefficient
kinematics_thermal_expansion_initialStrain = &
(temperature(homog)%p(offset) - lattice_referenceTemperature(phase))**1 / 1. * &
lattice_thermalExpansion33(1:3,1:3,1,phase) + & ! constant coefficient
(temperature(homog)%p(offset) - lattice_referenceTemperature(phase))**2 / 2. * &
lattice_thermalExpansion33(1:3,1:3,2,phase) + & ! linear coefficient
(temperature(homog)%p(offset) - lattice_referenceTemperature(phase))**3 / 3. * &
lattice_thermalExpansion33(1:3,1:3,3,phase) ! quadratic coefficient
end function kinematics_thermal_expansion_initialStrain
!--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the velocity gradient
!--------------------------------------------------------------------------------------------------
subroutine kinematics_thermal_expansion_LiAndItsTangent(Li, dLi_dTstar3333, ipc, ip, el)
use material, only: &
material_phase, &
material_homog, &
temperature, &
temperatureRate, &
thermalMapping
use lattice, only: &
lattice_thermalExpansion33, &
lattice_referenceTemperature
implicit none
integer(pInt), intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), intent(out), dimension(3,3) :: &
Li !< thermal velocity gradient
real(pReal), intent(out), dimension(3,3,3,3) :: &
dLi_dTstar3333 !< derivative of Li with respect to Tstar (4th-order tensor defined to be zero)
integer(pInt) :: &
phase, &
homog, offset
real(pReal) :: &
T, TRef, TDot
phase = material_phase(ipc,ip,el)
homog = material_homog(ip,el)
offset = thermalMapping(homog)%p(ip,el)
T = temperature(homog)%p(offset)
TDot = temperatureRate(homog)%p(offset)
TRef = lattice_referenceTemperature(phase)
Li = TDot * ( &
lattice_thermalExpansion33(1:3,1:3,1,phase)*(T - TRef)**0 & ! constant coefficient
+ lattice_thermalExpansion33(1:3,1:3,2,phase)*(T - TRef)**1 & ! linear coefficient
+ lattice_thermalExpansion33(1:3,1:3,3,phase)*(T - TRef)**2 & ! quadratic coefficient
) / &
(1.0_pReal &
+ lattice_thermalExpansion33(1:3,1:3,1,phase)*(T - TRef)**1 / 1. &
+ lattice_thermalExpansion33(1:3,1:3,2,phase)*(T - TRef)**2 / 2. &
+ lattice_thermalExpansion33(1:3,1:3,3,phase)*(T - TRef)**3 / 3. &
)
dLi_dTstar3333 = 0.0_pReal
subroutine kinematics_thermal_expansion_LiAndItsTangent(Li, dLi_dTstar, ipc, ip, el)
use material, only: &
material_phase, &
material_homog, &
temperature, &
temperatureRate, &
thermalMapping
use lattice, only: &
lattice_thermalExpansion33, &
lattice_referenceTemperature
implicit none
integer(pInt), intent(in) :: &
ipc, & !< grain number
ip, & !< integration point number
el !< element number
real(pReal), intent(out), dimension(3,3) :: &
Li !< thermal velocity gradient
real(pReal), intent(out), dimension(3,3,3,3) :: &
dLi_dTstar !< derivative of Li with respect to Tstar (4th-order tensor defined to be zero)
integer(pInt) :: &
phase, &
homog, offset
real(pReal) :: &
T, TRef, TDot
phase = material_phase(ipc,ip,el)
homog = material_homog(ip,el)
offset = thermalMapping(homog)%p(ip,el)
T = temperature(homog)%p(offset)
TDot = temperatureRate(homog)%p(offset)
TRef = lattice_referenceTemperature(phase)
Li = TDot * ( &
lattice_thermalExpansion33(1:3,1:3,1,phase)*(T - TRef)**0 & ! constant coefficient
+ lattice_thermalExpansion33(1:3,1:3,2,phase)*(T - TRef)**1 & ! linear coefficient
+ lattice_thermalExpansion33(1:3,1:3,3,phase)*(T - TRef)**2 & ! quadratic coefficient
) / &
(1.0_pReal &
+ lattice_thermalExpansion33(1:3,1:3,1,phase)*(T - TRef)**1 / 1. &
+ lattice_thermalExpansion33(1:3,1:3,2,phase)*(T - TRef)**2 / 2. &
+ lattice_thermalExpansion33(1:3,1:3,3,phase)*(T - TRef)**3 / 3. &
)
dLi_dTstar = 0.0_pReal
end subroutine kinematics_thermal_expansion_LiAndItsTangent

725
src/lattice.f90
View File

File diff suppressed because it is too large Load Diff

106
src/material.f90
View File

@ -235,6 +235,7 @@ module material
public :: &
material_init, &
material_allocatePlasticState, &
material_allocateSourceState, &
ELASTICITY_hooke_ID ,&
PLASTICITY_none_ID, &
PLASTICITY_isotropic_ID, &
@ -305,9 +306,7 @@ subroutine material_init()
texture_name
use mesh, only: &
mesh_homogenizationAt, &
mesh_NipsPerElem, &
mesh_NcpElems, &
FE_geomtype
theMesh
implicit none
integer(pInt), parameter :: FILEUNIT = 210_pInt
@ -399,10 +398,10 @@ subroutine material_init()
call material_populateGrains
! BEGIN DEPRECATED
allocate(phaseAt ( homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems),source=0_pInt)
allocate(phasememberAt ( homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems),source=0_pInt)
allocate(mappingHomogenization (2, mesh_nIPsPerElem,mesh_NcpElems),source=0_pInt)
allocate(mappingHomogenizationConst( mesh_nIPsPerElem,mesh_NcpElems),source=1_pInt)
allocate(phaseAt ( homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt)
allocate(phasememberAt ( homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt)
allocate(mappingHomogenization (2, theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt)
allocate(mappingHomogenizationConst( theMesh%elem%nIPs,theMesh%Nelems),source=1_pInt)
! END DEPRECATED
allocate(material_homogenizationAt,source=mesh_homogenizationAt)
@ -410,9 +409,9 @@ subroutine material_init()
allocate(CounterHomogenization(size(config_homogenization)),source=0_pInt)
! BEGIN DEPRECATED
do e = 1_pInt,mesh_NcpElems
do e = 1_pInt,theMesh%Nelems
myHomog = mesh_homogenizationAt(e)
do i = 1_pInt, mesh_NipsPerElem
do i = 1_pInt, theMesh%elem%nIPs
CounterHomogenization(myHomog) = CounterHomogenization(myHomog) + 1_pInt
mappingHomogenization(1:2,i,e) = [CounterHomogenization(myHomog),myHomog]
do g = 1_pInt,homogenization_Ngrains(myHomog)
@ -553,7 +552,7 @@ subroutine material_parseMicrostructure
microstructure_name
use mesh, only: &
mesh_microstructureAt, &
mesh_NcpElems
theMesh
implicit none
character(len=65536), dimension(:), allocatable :: &
@ -571,7 +570,7 @@ subroutine material_parseMicrostructure
if(any(mesh_microstructureAt > size(config_microstructure))) &
call IO_error(155_pInt,ext_msg='More microstructures in geometry than sections in material.config')
forall (e = 1_pInt:mesh_NcpElems) &
forall (e = 1_pInt:theMesh%Nelems) &
microstructure_active(mesh_microstructureAt(e)) = .true. ! current microstructure used in model? Elementwise view, maximum N operations for N elements
do m=1_pInt, size(config_microstructure)
@ -922,7 +921,7 @@ subroutine material_allocatePlasticState(phase,NofMyPhase,&
sizeState,sizeDotState,sizeDeltaState,&
Nslip,Ntwin,Ntrans)
use numerics, only: &
numerics_integrator2 => numerics_integrator ! compatibility hack
numerics_integrator
implicit none
integer(pInt), intent(in) :: &
@ -934,8 +933,6 @@ subroutine material_allocatePlasticState(phase,NofMyPhase,&
Nslip, &
Ntwin, &
Ntrans
integer(pInt) :: numerics_integrator ! compatibility hack
numerics_integrator = numerics_integrator2(1) ! compatibility hack
plasticState(phase)%sizeState = sizeState
plasticState(phase)%sizeDotState = sizeDotState
@ -966,6 +963,47 @@ subroutine material_allocatePlasticState(phase,NofMyPhase,&
end subroutine material_allocatePlasticState
!--------------------------------------------------------------------------------------------------
!> @brief allocates the source state of a phase
!--------------------------------------------------------------------------------------------------
subroutine material_allocateSourceState(phase,of,NofMyPhase,&
sizeState,sizeDotState,sizeDeltaState)
use numerics, only: &
numerics_integrator
implicit none
integer(pInt), intent(in) :: &
phase, &
of, &
NofMyPhase, &
sizeState, sizeDotState,sizeDeltaState
sourceState(phase)%p(of)%sizeState = sizeState
sourceState(phase)%p(of)%sizeDotState = sizeDotState
sourceState(phase)%p(of)%sizeDeltaState = sizeDeltaState
plasticState(phase)%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition
allocate(sourceState(phase)%p(of)%aTolState (sizeState), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%state0 (sizeState,NofMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%partionedState0 (sizeState,NofMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%subState0 (sizeState,NofMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%state (sizeState,NofMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%dotState (sizeDotState,NofMyPhase), source=0.0_pReal)
if (numerics_integrator == 1_pInt) then
allocate(sourceState(phase)%p(of)%previousDotState (sizeDotState,NofMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%previousDotState2 (sizeDotState,NofMyPhase), source=0.0_pReal)
endif
if (numerics_integrator == 4_pInt) &
allocate(sourceState(phase)%p(of)%RK4dotState (sizeDotState,NofMyPhase), source=0.0_pReal)
if (numerics_integrator == 5_pInt) &
allocate(sourceState(phase)%p(of)%RKCK45dotState (6,sizeDotState,NofMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%deltaState (sizeDeltaState,NofMyPhase), source=0.0_pReal)
end subroutine material_allocateSourceState
!--------------------------------------------------------------------------------------------------
!> @brief populates the grains
!> @details populates the grains by identifying active microstructure/homogenization pairs,
@ -984,13 +1022,10 @@ subroutine material_populateGrains
math_sampleFiberOri, &
math_symmetricEulers
use mesh, only: &
mesh_NipsPerElem, &
mesh_elemType, &
mesh_homogenizationAt, &
mesh_microstructureAt, &
mesh_NcpElems, &
mesh_ipVolume, &
FE_geomtype
theMesh, &
mesh_ipVolume
use config, only: &
config_homogenization, &
config_microstructure, &
@ -1026,24 +1061,24 @@ subroutine material_populateGrains
myDebug = debug_level(debug_material)
allocate(material_volume(homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems), source=0.0_pReal)
allocate(material_phase(homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems), source=0_pInt)
allocate(material_homog(mesh_nIPsPerElem,mesh_NcpElems), source=0_pInt)
allocate(material_texture(homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems), source=0_pInt)
allocate(material_EulerAngles(3,homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems),source=0.0_pReal)
allocate(material_volume(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems), source=0.0_pReal)
allocate(material_phase(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems), source=0_pInt)
allocate(material_homog(theMesh%elem%nIPs,theMesh%Nelems), source=0_pInt)
allocate(material_texture(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems), source=0_pInt)
allocate(material_EulerAngles(3,homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0.0_pReal)
allocate(Ngrains(size(config_homogenization),size(config_microstructure)), source=0_pInt)
allocate(Nelems (size(config_homogenization),size(config_microstructure)), source=0_pInt)
! populating homogenization schemes in each
!--------------------------------------------------------------------------------------------------
do e = 1_pInt, mesh_NcpElems
material_homog(1_pInt:mesh_NipsPerElem,e) = mesh_homogenizationAt(e)
do e = 1_pInt, theMesh%Nelems
material_homog(1_pInt:theMesh%elem%nIPs,e) = mesh_homogenizationAt(e)
enddo
!--------------------------------------------------------------------------------------------------
! precounting of elements for each homog/micro pair
do e = 1_pInt, mesh_NcpElems
do e = 1_pInt, theMesh%Nelems
homog = mesh_homogenizationAt(e)
micro = mesh_microstructureAt(e)
Nelems(homog,micro) = Nelems(homog,micro) + 1_pInt
@ -1061,8 +1096,7 @@ subroutine material_populateGrains
!--------------------------------------------------------------------------------------------------
! identify maximum grain count per IP (from element) and find grains per homog/micro pair
Nelems = 0_pInt ! reuse as counter
elementLooping: do e = 1_pInt,mesh_NcpElems
t = mesh_elemType
elementLooping: do e = 1_pInt,theMesh%Nelems
homog = mesh_homogenizationAt(e)
micro = mesh_microstructureAt(e)
if (homog < 1_pInt .or. homog > size(config_homogenization)) & ! out of bounds
@ -1072,7 +1106,7 @@ subroutine material_populateGrains
if (microstructure_elemhomo(micro)) then ! how many grains are needed at this element?
dGrains = homogenization_Ngrains(homog) ! only one set of Ngrains (other IPs are plain copies)
else
dGrains = homogenization_Ngrains(homog) * mesh_NipsPerElem ! each IP has Ngrains
dGrains = homogenization_Ngrains(homog) * theMesh%elem%nIPs ! each IP has Ngrains
endif
Ngrains(homog,micro) = Ngrains(homog,micro) + dGrains ! total grain count
Nelems(homog,micro) = Nelems(homog,micro) + 1_pInt ! total element count
@ -1106,16 +1140,15 @@ subroutine material_populateGrains
do hme = 1_pInt, Nelems(homog,micro)
e = elemsOfHomogMicro(homog,micro)%p(hme) ! my combination of homog and micro, only perform calculations for elements with homog, micro combinations which is indexed in cpElemsindex
t = mesh_elemType
if (microstructure_elemhomo(micro)) then ! homogeneous distribution of grains over each element's IPs
volumeOfGrain(grain+1_pInt:grain+dGrains) = sum(mesh_ipVolume(1:mesh_NipsPerElem,e))/&
volumeOfGrain(grain+1_pInt:grain+dGrains) = sum(mesh_ipVolume(1:theMesh%elem%nIPs,e))/&
real(dGrains,pReal) ! each grain combines size of all IPs in that element
grain = grain + dGrains ! wind forward by Ngrains@IP
else
forall (i = 1_pInt:mesh_NipsPerElem) & ! loop over IPs
forall (i = 1_pInt:theMesh%elem%nIPs) & ! loop over IPs
volumeOfGrain(grain+(i-1)*dGrains+1_pInt:grain+i*dGrains) = &
mesh_ipVolume(i,e)/real(dGrains,pReal) ! assign IPvolume/Ngrains@IP to all grains of IP
grain = grain + mesh_NipsPerElem * dGrains ! wind forward by Nips*Ngrains@IP
grain = grain + theMesh%elem%nIPs * dGrains ! wind forward by Nips*Ngrains@IP
endif
enddo
@ -1261,11 +1294,10 @@ subroutine material_populateGrains
do hme = 1_pInt, Nelems(homog,micro)
e = elemsOfHomogMicro(homog,micro)%p(hme) ! only perform calculations for elements with homog, micro combinations which is indexed in cpElemsindex
t = mesh_elemType
if (microstructure_elemhomo(micro)) then ! homogeneous distribution of grains over each element's IPs
m = 1_pInt ! process only first IP
else
m = mesh_NipsPerElem
m = theMesh%elem%nIPs
endif
do i = 1_pInt, m ! loop over necessary IPs
@ -1303,7 +1335,7 @@ subroutine material_populateGrains
enddo
do i = i, mesh_NipsPerElem ! loop over IPs to (possibly) distribute copies from first IP
do i = i, theMesh%elem%nIPs ! loop over IPs to (possibly) distribute copies from first IP
material_volume (1_pInt:dGrains,i,e) = material_volume (1_pInt:dGrains,1,e)
material_phase (1_pInt:dGrains,i,e) = material_phase (1_pInt:dGrains,1,e)
material_texture(1_pInt:dGrains,i,e) = material_texture(1_pInt:dGrains,1,e)

121
src/math.f90
View File

@ -70,6 +70,10 @@ module math
!--------------------------------------------------------------------------------------------------
! Provide deprecated names for compatibility
interface math_cross
module procedure math_crossproduct
end interface math_cross
! ToDo MD: Our naming scheme was a little bit odd: We use essentially the re-ordering according to Nye
! (convenient because Abaqus and Marc want to have 12 on position 4)
! but weight the shear components according to Mandel (convenient for matrix multiplications)
@ -98,26 +102,19 @@ module math
module procedure math_99to3333
end interface math_Plain99to3333
interface math_Mandel3333to66
module procedure math_sym3333to66
end interface math_Mandel3333to66
interface math_Mandel66to3333
module procedure math_66toSym3333
end interface math_Mandel66to3333
public :: &
math_Plain33to9, &
math_Plain9to33, &
math_Mandel33to6, &
math_Mandel6to33, &
math_Plain3333to99, &
math_Plain99to3333, &
math_Mandel3333to66, &
math_Mandel66to3333
math_Plain99to3333
!---------------------------------------------------------------------------------------------------
public :: &
#if defined(__PGI)
norm2, &
#endif
math_init, &
math_qsort, &
math_expand, &
@ -126,6 +123,7 @@ module math
math_identity4th, &
math_civita, &
math_delta, &
math_cross, &
math_crossproduct, &
math_tensorproduct33, &
math_mul3x3, &
@ -351,20 +349,38 @@ end subroutine math_check
!--------------------------------------------------------------------------------------------------
!> @brief Quicksort algorithm for two-dimensional integer arrays
! Sorting is done with respect to array(1,:)
! and keeps array(2:N,:) linked to it.
! Sorting is done with respect to array(sort,:) and keeps array(/=sort,:) linked to it.
! default: sort=1
!--------------------------------------------------------------------------------------------------
recursive subroutine math_qsort(a, istart, iend)
recursive subroutine math_qsort(a, istart, iend, sortDim)
implicit none
integer(pInt), dimension(:,:), intent(inout) :: a
integer(pInt), intent(in) :: istart,iend
integer(pInt) :: ipivot
if (istart < iend) then
ipivot = qsort_partition(a,istart, iend)
call math_qsort(a, istart, ipivot-1_pInt)
call math_qsort(a, ipivot+1_pInt, iend)
integer(pInt), intent(in),optional :: istart,iend, sortDim
integer(pInt) :: ipivot,s,e,d
if(present(istart)) then
s = istart
else
s = lbound(a,2)
endif
if(present(iend)) then
e = iend
else
e = ubound(a,2)
endif
if(present(sortDim)) then
d = sortDim
else
d = 1
endif
if (s < e) then
ipivot = qsort_partition(a,s, e, d)
call math_qsort(a, s, ipivot-1_pInt, d)
call math_qsort(a, ipivot+1_pInt, e, d)
endif
!--------------------------------------------------------------------------------------------------
@ -373,37 +389,34 @@ recursive subroutine math_qsort(a, istart, iend)
!-------------------------------------------------------------------------------------------------
!> @brief Partitioning required for quicksort
!-------------------------------------------------------------------------------------------------
integer(pInt) function qsort_partition(a, istart, iend)
integer(pInt) function qsort_partition(a, istart, iend, sort)
implicit none
integer(pInt), dimension(:,:), intent(inout) :: a
integer(pInt), intent(in) :: istart,iend
integer(pInt) :: i,j,k,tmp
integer(pInt), intent(in) :: istart,iend,sort
integer(pInt), dimension(size(a,1)) :: tmp
integer(pInt) :: i,j
do
! find the first element on the right side less than or equal to the pivot point
! find the first element on the right side less than or equal to the pivot point
do j = iend, istart, -1_pInt
if (a(1,j) <= a(1,istart)) exit
if (a(sort,j) <= a(sort,istart)) exit
enddo
! find the first element on the left side greater than the pivot point
! find the first element on the left side greater than the pivot point
do i = istart, iend
if (a(1,i) > a(1,istart)) exit
if (a(sort,i) > a(sort,istart)) exit
enddo
if (i < j) then ! if the indexes do not cross, exchange values
do k = 1_pInt, int(size(a,1_pInt), pInt)
tmp = a(k,i)
a(k,i) = a(k,j)
a(k,j) = tmp
enddo
else ! if they do cross, exchange left value with pivot and return with the partition index
do k = 1_pInt, int(size(a,1_pInt), pInt)
tmp = a(k,istart)
a(k,istart) = a(k,j)
a(k,j) = tmp
enddo
cross: if (i >= j) then ! if the indices cross, exchange left value with pivot and return with the partition index
tmp = a(:,istart)
a(:,istart) = a(:,j)
a(:,j) = tmp
qsort_partition = j
return
endif
else cross ! if they do not cross, exchange values
tmp = a(:,i)
a(:,i) = a(:,j)
a(:,j) = tmp
endif cross
enddo
end function qsort_partition
@ -1869,7 +1882,6 @@ function math_sampleGaussOri(center,FWHM)
math_sampleGaussOri = math_RtoEuler(math_mul33x33(R,math_EulerToR(center)))
endif
end function math_sampleGaussOri
@ -1942,11 +1954,11 @@ real(pReal) function math_sampleGaussVar(meanvalue, stddev, width)
tol_math_check
implicit none
real(pReal), intent(in) :: meanvalue, & ! meanvalue of gauss distribution
stddev ! standard deviation of gauss distribution
real(pReal), intent(in), optional :: width ! width of considered values as multiples of standard deviation
real(pReal), dimension(2) :: rnd ! random numbers
real(pReal) :: scatter, & ! normalized scatter around meanvalue
real(pReal), intent(in) :: meanvalue, & ! meanvalue of gauss distribution
stddev ! standard deviation of gauss distribution
real(pReal), intent(in), optional :: width ! width of considered values as multiples of standard deviation
real(pReal), dimension(2) :: rnd ! random numbers
real(pReal) :: scatter, & ! normalized scatter around meanvalue
myWidth
if (abs(stddev) < tol_math_check) then
@ -2707,4 +2719,19 @@ real(pReal) pure elemental function math_clip(a, left, right)
end function math_clip
#if defined(__PGI)
!--------------------------------------------------------------------------------------------------
!> @brief substitute for the norm2 intrinsic which is not available in PGI 18.10
!--------------------------------------------------------------------------------------------------
real(pReal) pure function norm2(v)
implicit none
real(pReal), intent(in), dimension(3) :: v
norm2 = sqrt(sum(v**2))
end function norm2
#endif
end module math

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