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DAMASK_EICMD
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Merge branch 'simplify-cmake' into fix-thermalexpansion

This commit is contained in:
Martin Diehl 2021-05-23 21:59:15 +02:00
parent 1eb1e54f78 62c9761a05
commit b0f4ea45a4
55 changed files with 705 additions and 671 deletions
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106
CMakeLists.txt
View File

@ -1,6 +1,12 @@
cmake_minimum_required (VERSION 3.10.0) cmake_minimum_required (VERSION 3.10.0)
include (FindPkgConfig REQUIRED) include (FindPkgConfig REQUIRED)
if (DEFINED ENV{PETSC_DIR})
message ("PETSC_DIR:\n$ENV{PETSC_DIR}\n")
else ()
message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
endif ()
# Dummy project to determine compiler names and version # Dummy project to determine compiler names and version
project (Prerequisites LANGUAGES) project (Prerequisites LANGUAGES)
set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig") set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig")
@ -8,81 +14,8 @@ pkg_check_modules (PETSC REQUIRED PETSc>=3.12.0 PETSc<3.16.0)
pkg_get_variable (CMAKE_Fortran_COMPILER PETSc fcompiler) pkg_get_variable (CMAKE_Fortran_COMPILER PETSc fcompiler)
pkg_get_variable (CMAKE_C_COMPILER PETSc ccompiler) pkg_get_variable (CMAKE_C_COMPILER PETSc ccompiler)
find_program (CAT_EXECUTABLE NAMES cat) # Solver determines name of project
execute_process (COMMAND ${CAT_EXECUTABLE} ${PROJECT_SOURCE_DIR}/VERSION string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER)
RESULT_VARIABLE DAMASK_VERSION_RETURN
OUTPUT_VARIABLE DAMASK_VERSION
OUTPUT_STRIP_TRAILING_WHITESPACE)
#---------------------------------------------------------------------------------------
# Find PETSc from system environment
set(PETSC_DIR $ENV{PETSC_DIR})
if (PETSC_DIR STREQUAL "")
message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
endif ()
set (petsc_conf_variables "${PETSC_DIR}/lib/petsc/conf/variables")
set (petsc_conf_rules "${PETSC_DIR}/lib/petsc/conf/rules" )
# Use existing variables from PETSc
# https://github.com/jedbrown/cmake-modules/blob/master/FindPETSc.cmake
# Generate a temporary makefile to probe the PETSc configuration
# This file will be deleted once the settings from PETSc are parsed into CMake
exec_program (mktemp ARGS -d OUTPUT_VARIABLE TEMPDIR)
set (petsc_config_makefile "${TEMPDIR}/Makefile.petsc")
file (WRITE
"${petsc_config_makefile}"
"## This file was auto generated by CMake
# PETSC_DIR = ${PETSC_DIR}
SHELL = /bin/sh
include ${petsc_conf_rules}
include ${petsc_conf_variables}
INCLUDE_DIRS := \${PETSC_FC_INCLUDES}
LIBRARIES := \${PETSC_WITH_EXTERNAL_LIB}
includes:
\t@echo \${INCLUDE_DIRS}
extlibs:
\t@echo \${LIBRARIES}
")
# CMake will execute each target in the ${petsc_config_makefile}
# to acquire corresponding PETSc Variables.
find_program (MAKE_EXECUTABLE NAMES gmake make)
# Find the PETSc includes directory settings
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "includes"
RESULT_VARIABLE PETSC_INCLUDES_RETURN
OUTPUT_VARIABLE petsc_includes
OUTPUT_STRIP_TRAILING_WHITESPACE)
# Find the PETSc external linking directory settings
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "extlibs"
RESULT_VARIABLE PETSC_EXTERNAL_LIB_RETURN
OUTPUT_VARIABLE petsc_external_lib
OUTPUT_STRIP_TRAILING_WHITESPACE)
# Remove temporary makefile, no need to keep it anymore.
file (REMOVE_RECURSE ${TEMPDIR})
# Remove duplicate compiler and linker flags
string (REGEX MATCHALL "-I([^\" ]+)" TMP_LIST "${petsc_includes}")
list (REMOVE_DUPLICATES TMP_LIST)
foreach (dir ${TMP_LIST})
set (PETSC_INCLUDES "${PETSC_INCLUDES} ${dir}")
endforeach (dir)
string (REGEX MATCHALL "-[lLW]([^\" ]+)" TMP_LIST "${petsc_external_lib}")
list (REMOVE_DUPLICATES TMP_LIST)
foreach (exlib ${TMP_LIST})
set (PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB} ${exlib}")
endforeach (exlib)
message ("Found PETSC_DIR:\n${PETSC_DIR}\n" )
message ("Found PETSC_INCLUDES:\n${PETSC_INCLUDES}\n" )
message ("Found PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
#---------------------------------------------------------------------------------------
# Now start to care about DAMASK
# DAMASK solver defines project to build
string(TOLOWER ${DAMASK_SOLVER} DAMASK_SOLVER)
if (DAMASK_SOLVER STREQUAL "grid") if (DAMASK_SOLVER STREQUAL "grid")
project (damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C) project (damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
add_definitions (-DGrid) add_definitions (-DGrid)
@ -92,10 +25,13 @@ elseif (DAMASK_SOLVER STREQUAL "mesh")
else () else ()
message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined") message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined")
endif () endif ()
add_definitions (-DDAMASKVERSION="${DAMASK_VERSION}")
add_definitions (-DPETSc)
message ("\nBuilding ${CMAKE_PROJECT_NAME}\n") file (STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
message ("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
add_definitions (-DPETSc)
add_definitions (-DDAMASKVERSION="${DAMASK_VERSION}")
if (CMAKE_BUILD_TYPE STREQUAL "") if (CMAKE_BUILD_TYPE STREQUAL "")
set (CMAKE_BUILD_TYPE "RELEASE") set (CMAKE_BUILD_TYPE "RELEASE")
@ -139,12 +75,22 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
include (Compiler-Intel) include (Compiler-Intel)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
include (Compiler-GNU) include (Compiler-GNU)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
include (Compiler-PGI)
else () else ()
message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized") message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
endif () endif ()
file (STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_WITH_EXTERNAL_LIB = .*$?")
string (REGEX MATCHALL "-[lLW]([^\" ]+)" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
list (REMOVE_DUPLICATES PETSC_EXTERNAL_LIB)
string (REPLACE ";" " " PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
message ("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
file (STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_INCLUDES REGEX "PETSC_FC_INCLUDES = .*$?")
string (REGEX MATCHALL "-I([^\" ]+)" PETSC_INCLUDES "${PETSC_INCLUDES}")
list (REMOVE_DUPLICATES PETSC_INCLUDES)
string (REPLACE ";" " " PETSC_INCLUDES "${PETSC_INCLUDES}")
message ("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}") set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
set (CMAKE_Fortran_LINK_EXECUTABLE "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}") set (CMAKE_Fortran_LINK_EXECUTABLE "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")

2
PRIVATE

@ -1 +1 @@
Subproject commit 95f7faea920dd6956884e4a55f72e5d5b1ffcdc8 Subproject commit 0744cf7f93dbd06423baaae97a67959f11c3e6a5

2
VERSION
View File

@ -1 +1 @@
v3.0.0-alpha3-51-g38ca85b58 v3.0.0-alpha3-137-g0b80252d9

52
cmake/Compiler-PGI.cmake
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@ -1,52 +0,0 @@
###################################################################################################
# PGI Compiler
###################################################################################################
if (OPENMP)
set (OPENMP_FLAGS "-mp")
else ()
set (OPENMP_FLAGS "-nomp")
endif ()
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0" )
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2 -fast")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O4 -fast -Mvect=sse")
endif ()
set (STANDARD_CHECK "-Mallocatable=03 -Mstandard")
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minfo=all")
# instructs the compiler to produce information on standard error
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minform=warn")
# instructs the compiler to display error messages at the specified and higher levels
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mdclchk")
# instructs the compiler to require that all program variables be declared
#------------------------------------------------------------------------------------------------O
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Includes debugging information in the object module; sets the optimization level to zero unless a -⁠O option is present on the command line
set (DEBUG_FLAGS "${DEBUG_FLAGS} -C")
# Generates code to check array bounds
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkptr")
# Check for NULL pointers (pgf95, pgfortran only)
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkstk")
# Check the stack for available space upon entry to and before the start of a parallel region. Useful when many private variables are declared
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mbounds")
# Specifies whether array bounds checking is enabled or disabled
#------------------------------------------------------------------------------------------------
# precision settings
set (PRECISION_FLAGS "${PRECISION_FLAGS} -r8")
# Determines whether the compiler promotes REAL variables and constants to DOUBLE PRECISION

2
examples/Marc/material.yaml
View File

@ -17,7 +17,7 @@ phase:
atol_xi: 1.0 atol_xi: 1.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
xi_0_sl: [31e6] xi_0_sl: [31e6]

2
examples/config/Phase_DisloUCLA_Tungsten.config
View File

@ -51,5 +51,5 @@ D0 4.0e-5 # Vacancy diffusion prefactor [m**2/
Qsd 4.5e-19 # Activation energy for climb [J] Qsd 4.5e-19 # Activation energy for climb [J]
Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b] Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b]
Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b] Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b]
interaction_slipslip 0.009 0.009 0.72 0.05 0.09 0.06 interaction_slipslip 0.009 0.72 0.009 0.05 0.05 0.06 0.09
nonschmid_coefficients 0.938 0.71 4.43 0.0 0.0 0.0 nonschmid_coefficients 0.938 0.71 4.43 0.0 0.0 0.0

2
examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
View File

@ -19,7 +19,7 @@ TWIP_Steel_FeMnC:
D_0: 4.0e-5 # Vacancy diffusion prefactor / m^2/s D_0: 4.0e-5 # Vacancy diffusion prefactor / m^2/s
D_a: 1.0 # minimum dipole distance / b D_a: 1.0 # minimum dipole distance / b
Q_cl: 4.5e-19 # Activation energy for climb / J Q_cl: 4.5e-19 # Activation energy for climb / J
h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.122] # Interaction coefficients (Kubin et al. 2008) h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122] # Interaction coefficients (Kubin et al. 2008)
# shear band parameters # shear band parameters
xi_sb: 180.0e6 xi_sb: 180.0e6
Q_sb: 3.7e-19 Q_sb: 3.7e-19

2
examples/config/Phase_Dislotwin_Tungsten.yaml
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@ -18,4 +18,4 @@ Tungsten:
D_0: 4.0e-5 # Vacancy diffusion prefactor / m^2/s D_0: 4.0e-5 # Vacancy diffusion prefactor / m^2/s
D_a: 1.0 # minimum dipole distance / b D_a: 1.0 # minimum dipole distance / b
Q_cl: 4.5e-19 # Activation energy for climb / J Q_cl: 4.5e-19 # Activation energy for climb / J
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]

2
examples/config/Phase_Nonlocal_Aluminum.config
View File

@ -52,7 +52,7 @@ q 1 # exponent for thermal barrier
attackFrequency 50e9 # attack frequency in Hz attackFrequency 50e9 # attack frequency in Hz
surfaceTransmissivity 1.0 # transmissivity of free surfaces for dislocation flux surfaceTransmissivity 1.0 # transmissivity of free surfaces for dislocation flux
grainboundaryTransmissivity 0.0 # transmissivity of grain boundaries for dislocation flux (grain bundaries are identified as interfaces with different textures on both sides); if not set or set to negative number, the subroutine automatically determines the transmissivity at the grain boundary grainboundaryTransmissivity 0.0 # transmissivity of grain boundaries for dislocation flux (grain bundaries are identified as interfaces with different textures on both sides); if not set or set to negative number, the subroutine automatically determines the transmissivity at the grain boundary
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.122 # Dislocation interaction coefficient interaction_SlipSlip 0 0 0.625 0.07 0.137 0.137 0.122 # Dislocation interaction coefficient
linetension 0.8 # constant indicating the effect of the line tension on the hardening coefficients (0 to 1) linetension 0.8 # constant indicating the effect of the line tension on the hardening coefficients (0 to 1)
edgejog 1.0 # fraction of annihilated screw dipoles that forms edge jogs (0 to 1) edgejog 1.0 # fraction of annihilated screw dipoles that forms edge jogs (0 to 1)
shortRangeStressCorrection 0 # switch for use of short range correction stress shortRangeStressCorrection 0 # switch for use of short range correction stress

2
examples/config/Phase_Nonlocal_Nickel.config
View File

@ -57,6 +57,6 @@ significantN 1
shortRangeStressCorrection 0 shortRangeStressCorrection 0
CFLfactor 1.1 # safety factor for CFL flux check (numerical parameter) CFLfactor 1.1 # safety factor for CFL flux check (numerical parameter)
r 1 r 1
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.122 # Dislocation interaction coefficient interaction_SlipSlip 0 0 0.625 0.07 0.137 0.137 0.122 # Dislocation interaction coefficient
linetension 0.8 linetension 0.8
edgejog 0.01 # 0.2 edgejog 0.01 # 0.2

2
examples/config/Phase_Phenopowerlaw_Aluminum.yaml
View File

@ -8,7 +8,7 @@ Aluminum:
a_sl: 2.25 a_sl: 2.25
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
type: phenopowerlaw type: phenopowerlaw

2
examples/config/Phase_Phenopowerlaw_BCC-Ferrite.yaml
View File

@ -10,7 +10,7 @@ Ferrite:
a_sl: 2.0 a_sl: 2.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 1000.0e6 h_0_sl_sl: 1000.0e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
type: phenopowerlaw type: phenopowerlaw
xi_0_sl: [95.e6, 96.e6] xi_0_sl: [95.e6, 96.e6]

2
examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml
View File

@ -10,7 +10,7 @@ Martensite:
a_sl: 2.0 a_sl: 2.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 563.0e9 h_0_sl_sl: 563.0e9
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
type: phenopowerlaw type: phenopowerlaw
xi_0_sl: [405.8e6, 456.7e6] xi_0_sl: [405.8e6, 456.7e6]

13
examples/config/phase/damage/anisobrittle_cubic.yaml
View File

@ -1,8 +1,11 @@
N_cl: [3]
dot_o: 1e-3
g_crit: [0.50e7]
q: 20
s_crit: [0.006666]
type: anisobrittle type: anisobrittle
N_cl: [3]
g_crit: [0.50e7]
s_crit: [0.006666]
dot_o: 1e-3
q: 20
output: [f_phi]
D_11: 1.0 D_11: 1.0
M: 0.001 M: 0.001

9
examples/config/phase/damage/isobrittle_generic.yaml Normal file
View File

@ -0,0 +1,9 @@
type: isobrittle
W_crit: 1400000.0
m: 1.0
isoBrittle_atol: 0.01
output: [f_phi]
D_11: 1.0
M: 0.001

2
examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml
View File

@ -18,7 +18,7 @@ q_sl: [1.55, 1.55]
i_sl: [23.3, 23.3] i_sl: [23.3, 23.3]
D_a: 7.4 # C_anni D_a: 7.4 # C_anni
B: [0.001, 0.001] B: [0.001, 0.001]
h_sl_sl: [0.1, 0.1, 0.72, 0.053, 0.137, 0.073] h_sl_sl: [0.1, 0.72, 0.1, 0.053, 0.053, 0.073, 0.137, 0.72, 0.72, 0.053, 0.053, 0.053, 0.053, 0.073, 0.073, 0.073, 0.073, 0.073, 0.073, 0.137, 0.073, 0.073, 0.137, 0.073]
D_0: 4.000E-05 D_0: 4.000E-05
Q_cl: 5.400E-19 # no recovery! Q_cl: 5.400E-19 # no recovery!
D: 40e-6 # estimated D: 40e-6 # estimated

2
examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml
View File

@ -8,7 +8,7 @@ N_sl: [12]
n_sl: 83 n_sl: 83
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
a_sl: 1.0 a_sl: 1.0
xi_0_sl: [26e6] xi_0_sl: [26e6]
xi_inf_sl: [53e6] xi_inf_sl: [53e6]

2
examples/grid/material.yaml
View File

@ -17,7 +17,7 @@ phase:
atol_xi: 1.0 atol_xi: 1.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
xi_0_sl: [31e6] xi_0_sl: [31e6]

10
examples/mesh/material.yaml
View File

@ -1,22 +1,22 @@
homogenization: homogenization:
SX: SX:
N_constituents: 1 N_constituents: 1
mechanics: {type: pass} mechanical: {type: pass}
phase: phase:
Aluminum: Aluminum:
lattice: cF lattice: cF
mechanics: mechanical:
output: [F, P, F_e, F_p, L_p] output: [F, P, F_e, F_p, L_p]
elasticity: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9} elastic: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
plasticity: plastic:
type: phenopowerlaw type: phenopowerlaw
N_sl: [12] N_sl: [12]
a_sl: 2.25 a_sl: 2.25
atol_xi: 1.0 atol_xi: 1.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
xi_0_sl: [31e6] xi_0_sl: [31e6]

8
installation/mods_MarcMentat/2020/Marc_tools/include_linux64 vendored
View File

@ -503,7 +503,7 @@ then
PROFILE=" $PROFILE -pg" PROFILE=" $PROFILE -pg"
fi fi
FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source" FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
if test "$MTHREAD" = "OPENMP" if test "$MTHREAD" = "OPENMP"
then then
FORT_OPT=" $FORT_OPT -qopenmp" FORT_OPT=" $FORT_OPT -qopenmp"
@ -541,15 +541,15 @@ fi
# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3 # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \ DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
-qopenmp -qopenmp-threadprivate=compat\ -qopenmp -qopenmp-threadprivate=compat\
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD" $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \ DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
-qopenmp -qopenmp-threadprivate=compat\ -qopenmp -qopenmp-threadprivate=compat\
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD" $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \ DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
-qopenmp -qopenmp-threadprivate=compat\ -qopenmp -qopenmp-threadprivate=compat\
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD" $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"

1
python/damask/__init__.py
View File

@ -14,7 +14,6 @@ from . import tensor # noqa
from . import mechanics # noqa from . import mechanics # noqa
from . import solver # noqa from . import solver # noqa
from . import grid_filters # noqa from . import grid_filters # noqa
from . import lattice # noqa
#Modules that contain only one class (of the same name), are prefixed by a '_'. #Modules that contain only one class (of the same name), are prefixed by a '_'.
#For example, '_colormap' containsa class called 'Colormap' which is imported as 'damask.Colormap'. #For example, '_colormap' containsa class called 'Colormap' which is imported as 'damask.Colormap'.
from ._rotation import Rotation # noqa from ._rotation import Rotation # noqa

4
python/damask/_colormap.py
View File

@ -110,13 +110,13 @@ class Colormap(mpl.colors.ListedColormap):
low_,high_ = map(Colormap._rgb2msh,low_high) low_,high_ = map(Colormap._rgb2msh,low_high)
elif model.lower() == 'hsv': elif model.lower() == 'hsv':
if np.any(low_high<0) or np.any(low_high[:,1:3]>1) or np.any(low_high[:,0]>360): if np.any(low_high<0) or np.any(low_high>[360,1,1]):
raise ValueError(f'HSV color {low} | {high} are out of range.') raise ValueError(f'HSV color {low} | {high} are out of range.')
low_,high_ = map(Colormap._hsv2msh,low_high) low_,high_ = map(Colormap._hsv2msh,low_high)
elif model.lower() == 'hsl': elif model.lower() == 'hsl':
if np.any(low_high<0) or np.any(low_high[:,1:3]>1) or np.any(low_high[:,0]>360): if np.any(low_high<0) or np.any(low_high>[360,1,1]):
raise ValueError(f'HSL color {low} | {high} are out of range.') raise ValueError(f'HSL color {low} | {high} are out of range.')
low_,high_ = map(Colormap._hsl2msh,low_high) low_,high_ = map(Colormap._hsl2msh,low_high)

24
python/damask/lattice.py → python/damask/_lattice.py
View File

@ -63,6 +63,30 @@ kinematics = {
[+1,-1,+1 , -1,+1,+2], [+1,-1,+1 , -1,+1,+2],
[-1,+1,+1 , +1,-1,+2], [-1,+1,+1 , +1,-1,+2],
[+1,+1,+1 , +1,+1,-2], [+1,+1,+1 , +1,+1,-2],
[+1,+1,-1 , +1,+2,+3],
[+1,-1,+1 , -1,+2,+3],
[-1,+1,+1 , +1,-2,+3],
[+1,+1,+1 , +1,+2,-3],
[+1,-1,+1 , +1,+3,+2],
[+1,+1,-1 , -1,+3,+2],
[+1,+1,+1 , +1,-3,+2],
[-1,+1,+1 , +1,+3,-2],
[+1,+1,-1 , +2,+1,+3],
[+1,-1,+1 , -2,+1,+3],
[-1,+1,+1 , +2,-1,+3],
[+1,+1,+1 , +2,+1,-3],
[+1,-1,+1 , +2,+3,+1],
[+1,+1,-1 , -2,+3,+1],
[+1,+1,+1 , +2,-3,+1],
[-1,+1,+1 , +2,+3,-1],
[-1,+1,+1 , +3,+1,+2],
[+1,+1,+1 , -3,+1,+2],
[+1,+1,-1 , +3,-1,+2],
[+1,-1,+1 , +3,+1,-2],
[-1,+1,+1 , +3,+2,+1],
[+1,+1,+1 , -3,+2,+1],
[+1,+1,-1 , +3,-2,+1],
[+1,-1,+1 , +3,+2,-1],
],'d'), ],'d'),
'twin' : _np.array([ 'twin' : _np.array([
[-1, 1, 1, 2, 1, 1], [-1, 1, 1, 2, 1, 1],

113
python/damask/_orientation.py
View File

@ -5,6 +5,35 @@ import numpy as np
from . import Rotation from . import Rotation
from . import util from . import util
from . import tensor from . import tensor
from . import _lattice
_crystal_families = ['triclinic',
'monoclinic',
'orthorhombic',
'tetragonal',
'hexagonal',
'cubic']
_lattice_symmetries = {
'aP': 'triclinic',
'mP': 'monoclinic',
'mS': 'monoclinic',
'oP': 'orthorhombic',
'oS': 'orthorhombic',
'oI': 'orthorhombic',
'oF': 'orthorhombic',
'tP': 'tetragonal',
'tI': 'tetragonal',
'hP': 'hexagonal',
'cP': 'cubic',
'cI': 'cubic',
'cF': 'cubic',
}
_parameter_doc = \ _parameter_doc = \
"""lattice : str """lattice : str
@ -33,7 +62,7 @@ class Orientation(Rotation):
""" """
Representation of crystallographic orientation as combination of rotation and either crystal family or Bravais lattice. Representation of crystallographic orientation as combination of rotation and either crystal family or Bravais lattice.
The crystal family is one of Orientation.crystal_families: The crystal family is one of:
- triclinic - triclinic
- monoclinic - monoclinic
@ -45,7 +74,7 @@ class Orientation(Rotation):
and enables symmetry-related operations such as and enables symmetry-related operations such as
"equivalent", "reduced", "disorientation", "IPF_color", or "to_SST". "equivalent", "reduced", "disorientation", "IPF_color", or "to_SST".
The Bravais lattice is one of Orientation.lattice_symmetries: The Bravais lattice is given in the Pearson notation:
- triclinic - triclinic
- aP : primitive - aP : primitive
@ -85,35 +114,6 @@ class Orientation(Rotation):
""" """
crystal_families = ['triclinic',
'monoclinic',
'orthorhombic',
'tetragonal',
'hexagonal',
'cubic']
lattice_symmetries = {
'aP': 'triclinic',
'mP': 'monoclinic',
'mS': 'monoclinic',
'oP': 'orthorhombic',
'oS': 'orthorhombic',
'oI': 'orthorhombic',
'oF': 'orthorhombic',
'tP': 'tetragonal',
'tI': 'tetragonal',
'hP': 'hexagonal',
'cP': 'cubic',
'cI': 'cubic',
'cF': 'cubic',
}
@util.extend_docstring(_parameter_doc) @util.extend_docstring(_parameter_doc)
def __init__(self, def __init__(self,
rotation = None, rotation = None,
@ -132,34 +132,17 @@ class Orientation(Rotation):
Defaults to no rotation. Defaults to no rotation.
""" """
from damask.lattice import kinematics
Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation) Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
if ( lattice not in self.lattice_symmetries
and lattice not in self.crystal_families):
raise KeyError(f'Lattice "{lattice}" is unknown')
self.family = None
self.lattice = None
self.a = None
self.b = None
self.c = None
self.alpha = None
self.beta = None
self.gamma = None
self.kinematics = None self.kinematics = None
if lattice in self.lattice_symmetries: if lattice in _lattice_symmetries:
self.family = self.lattice_symmetries[lattice] self.family = _lattice_symmetries[lattice]
self.lattice = lattice self.lattice = lattice
self.a = 1 if a is None else a self.a = 1 if a is None else a
self.b = b self.b = b
self.c = c self.c = c
self.alpha = (np.radians(alpha) if degrees else alpha) if alpha is not None else None
self.beta = (np.radians(beta) if degrees else beta) if beta is not None else None
self.gamma = (np.radians(gamma) if degrees else gamma) if gamma is not None else None
self.a = float(self.a) if self.a is not None else \ self.a = float(self.a) if self.a is not None else \
(self.b / self.ratio['b'] if self.b is not None and self.ratio['b'] is not None else (self.b / self.ratio['b'] if self.b is not None and self.ratio['b'] is not None else
self.c / self.ratio['c'] if self.c is not None and self.ratio['c'] is not None else None) self.c / self.ratio['c'] if self.c is not None and self.ratio['c'] is not None else None)
@ -171,9 +154,13 @@ class Orientation(Rotation):
(self.a * self.ratio['c'] if self.a is not None and self.ratio['c'] is not None else (self.a * self.ratio['c'] if self.a is not None and self.ratio['c'] is not None else
self.b / self.ratio['b'] * self.ratio['c'] self.b / self.ratio['b'] * self.ratio['c']
if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None) if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None)
self.alpha = self.alpha if self.alpha is not None else self.immutable['alpha'] if 'alpha' in self.immutable else None
self.beta = self.beta if self.beta is not None else self.immutable['beta'] if 'beta' in self.immutable else None self.alpha = np.radians(alpha) if degrees and alpha is not None else alpha
self.gamma = self.gamma if self.gamma is not None else self.immutable['gamma'] if 'gamma' in self.immutable else None self.beta = np.radians(beta) if degrees and beta is not None else beta
self.gamma = np.radians(gamma) if degrees and gamma is not None else gamma
if self.alpha is None and 'alpha' in self.immutable: self.alpha = self.immutable['alpha']
if self.beta is None and 'beta' in self.immutable: self.beta = self.immutable['beta']
if self.gamma is None and 'gamma' in self.immutable: self.gamma = self.immutable['gamma']
if \ if \
(self.a is None) \ (self.a is None) \
@ -190,16 +177,22 @@ class Orientation(Rotation):
> np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]): > np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]):
raise ValueError ('Each lattice angle must be less than sum of others') raise ValueError ('Each lattice angle must be less than sum of others')
if self.lattice in kinematics: if self.lattice in _lattice.kinematics:
master = kinematics[self.lattice] master = _lattice.kinematics[self.lattice]
self.kinematics = {} self.kinematics = {}
for m in master: for m in master:
self.kinematics[m] = {'direction':master[m][:,0:3],'plane':master[m][:,3:6]} \ self.kinematics[m] = {'direction':master[m][:,0:3],'plane':master[m][:,3:6]} \
if master[m].shape[-1] == 6 else \ if master[m].shape[-1] == 6 else \
{'direction':self.Bravais_to_Miller(uvtw=master[m][:,0:4]), {'direction':self.Bravais_to_Miller(uvtw=master[m][:,0:4]),
'plane': self.Bravais_to_Miller(hkil=master[m][:,4:8])} 'plane': self.Bravais_to_Miller(hkil=master[m][:,4:8])}
elif lattice in self.crystal_families: elif lattice in _crystal_families:
self.family = lattice self.family = lattice
self.lattice = None
self.a = self.b = self.c = None
self.alpha = self.beta = self.gamma = None
else:
raise KeyError(f'Lattice "{lattice}" is unknown')
def __repr__(self): def __repr__(self):
@ -676,11 +669,9 @@ class Orientation(Rotation):
https://doi.org/10.1016/j.actamat.2004.11.021 https://doi.org/10.1016/j.actamat.2004.11.021
""" """
from damask.lattice import relations if model not in _lattice.relations:
if model not in relations:
raise KeyError(f'Orientation relationship "{model}" is unknown') raise KeyError(f'Orientation relationship "{model}" is unknown')
r = relations[model] r = _lattice.relations[model]
if self.lattice not in r: if self.lattice not in r:
raise KeyError(f'Relationship "{model}" not supported for lattice "{self.lattice}"') raise KeyError(f'Relationship "{model}" not supported for lattice "{self.lattice}"')

2
python/damask/_rotation.py
View File

@ -629,7 +629,7 @@ class Rotation:
else: else:
if np.any(qu[...,0] < 0.0): if np.any(qu[...,0] < 0.0):
raise ValueError('Quaternion with negative first (real) component.') raise ValueError('Quaternion with negative first (real) component.')
if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0)): if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=0.0)):
raise ValueError('Quaternion is not of unit length.') raise ValueError('Quaternion is not of unit length.')
return Rotation(qu) return Rotation(qu)

12
python/damask/_table.py
View File

@ -384,7 +384,7 @@ class Table:
Returns Returns
------- -------
udated : damask.Table updated : damask.Table
Updated table. Updated table.
""" """
@ -412,7 +412,7 @@ class Table:
Returns Returns
------- -------
udated : damask.Table updated : damask.Table
Updated table. Updated table.
""" """
@ -435,7 +435,7 @@ class Table:
Returns Returns
------- -------
udated : damask.Table updated : damask.Table
Updated table. Updated table.
""" """
@ -461,7 +461,7 @@ class Table:
Returns Returns
------- -------
udated : damask.Table updated : damask.Table
Updated table. Updated table.
""" """
@ -494,7 +494,7 @@ class Table:
Returns Returns
------- -------
udated : damask.Table updated : damask.Table
Updated table. Updated table.
""" """
@ -519,7 +519,7 @@ class Table:
Returns Returns
------- -------
udated : damask.Table updated : damask.Table
Updated table. Updated table.
""" """

3
python/damask/_vtk.py
View File

@ -150,9 +150,8 @@ class VTK:
---------- ----------
fname : str or pathlib.Path fname : str or pathlib.Path
Filename for reading. Valid extensions are .vtr, .vtu, .vtp, and .vtk. Filename for reading. Valid extensions are .vtr, .vtu, .vtp, and .vtk.
dataset_type : str, optional dataset_type : {'vtkRectilinearGrid', 'vtkUnstructuredGrid', 'vtkPolyData'}, optional
Name of the vtk.vtkDataSet subclass when opening a .vtk file. Name of the vtk.vtkDataSet subclass when opening a .vtk file.
Valid types are vtkRectilinearGrid, vtkUnstructuredGrid, and vtkPolyData.
Returns Returns
------- -------

9
python/damask/mechanics.py
View File

@ -124,9 +124,6 @@ def strain(F,t,m):
""" """
Calculate strain tensor (Seth–Hill family). Calculate strain tensor (Seth–Hill family).
For details refer to https://en.wikipedia.org/wiki/Finite_strain_theory and
https://de.wikipedia.org/wiki/Verzerrungstensor
Parameters Parameters
---------- ----------
F : numpy.ndarray of shape (...,3,3) F : numpy.ndarray of shape (...,3,3)
@ -142,6 +139,11 @@ def strain(F,t,m):
epsilon : numpy.ndarray of shape (...,3,3) epsilon : numpy.ndarray of shape (...,3,3)
Strain of F. Strain of F.
References
----------
https://en.wikipedia.org/wiki/Finite_strain_theory
https://de.wikipedia.org/wiki/Verzerrungstensor
""" """
if t == 'V': if t == 'V':
w,n = _np.linalg.eigh(deformation_Cauchy_Green_left(F)) w,n = _np.linalg.eigh(deformation_Cauchy_Green_left(F))
@ -150,7 +152,6 @@ def strain(F,t,m):
if m > 0.0: if m > 0.0:
eps = 1.0/(2.0*abs(m)) * (+ _np.einsum('...j,...kj,...lj',w**m,n,n) - _np.eye(3)) eps = 1.0/(2.0*abs(m)) * (+ _np.einsum('...j,...kj,...lj',w**m,n,n) - _np.eye(3))
elif m < 0.0: elif m < 0.0:
eps = 1.0/(2.0*abs(m)) * (- _np.einsum('...j,...kj,...lj',w**m,n,n) + _np.eye(3)) eps = 1.0/(2.0*abs(m)) * (- _np.einsum('...j,...kj,...lj',w**m,n,n) + _np.eye(3))
else: else:

10
python/damask/seeds.py
View File

@ -3,8 +3,8 @@
from scipy import spatial as _spatial from scipy import spatial as _spatial
import numpy as _np import numpy as _np
from . import util from . import util as _util
from . import grid_filters from . import grid_filters as _grid_filters
def from_random(size,N_seeds,cells=None,rng_seed=None): def from_random(size,N_seeds,cells=None,rng_seed=None):
@ -34,7 +34,7 @@ def from_random(size,N_seeds,cells=None,rng_seed=None):
if cells is None: if cells is None:
coords = rng.random((N_seeds,3)) * size coords = rng.random((N_seeds,3)) * size
else: else:
grid_coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F') grid_coords = _grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F')
coords = grid_coords[rng.choice(_np.prod(cells),N_seeds, replace=False)] \ coords = grid_coords[rng.choice(_np.prod(cells),N_seeds, replace=False)] \
+ _np.broadcast_to(size/cells,(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble without leaving cells + _np.broadcast_to(size/cells,(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble without leaving cells
@ -73,7 +73,7 @@ def from_Poisson_disc(size,N_seeds,N_candidates,distance,periodic=True,rng_seed=
s = 1 s = 1
i = 0 i = 0
progress = util._ProgressBar(N_seeds+1,'',50) progress = _util._ProgressBar(N_seeds+1,'',50)
while s < N_seeds: while s < N_seeds:
candidates = rng.random((N_candidates,3))*_np.broadcast_to(size,(N_candidates,3)) candidates = rng.random((N_candidates,3))*_np.broadcast_to(size,(N_candidates,3))
tree = _spatial.cKDTree(coords[:s],boxsize=size) if periodic else \ tree = _spatial.cKDTree(coords[:s],boxsize=size) if periodic else \
@ -120,7 +120,7 @@ def from_grid(grid,selection=None,invert=False,average=False,periodic=True):
material = grid.material.reshape((-1,1),order='F') material = grid.material.reshape((-1,1),order='F')
mask = _np.full(grid.cells.prod(),True,dtype=bool) if selection is None else \ mask = _np.full(grid.cells.prod(),True,dtype=bool) if selection is None else \
_np.isin(material,selection,invert=invert).flatten() _np.isin(material,selection,invert=invert).flatten()
coords = grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F') coords = _grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F')
if not average: if not average:
return (coords[mask],material[mask]) return (coords[mask],material[mask])

25
python/damask/util.py
View File

@ -1,3 +1,5 @@
"""Miscellaneous helper functionality."""
import sys import sys
import datetime import datetime
import os import os
@ -177,26 +179,36 @@ def execute(cmd,wd='./',env=None):
def natural_sort(key): def natural_sort(key):
"""
Natural sort.
For use in python's 'sorted'.
References
----------
https://en.wikipedia.org/wiki/Natural_sort_order
"""
convert = lambda text: int(text) if text.isdigit() else text convert = lambda text: int(text) if text.isdigit() else text
return [ convert(c) for c in re.split('([0-9]+)', key) ] return [ convert(c) for c in re.split('([0-9]+)', key) ]
def show_progress(iterable,N_iter=None,prefix='',bar_length=50): def show_progress(iterable,N_iter=None,prefix='',bar_length=50):
""" """
Decorate a loop with a status bar. Decorate a loop with a progress bar.
Use similar like enumerate. Use similar like enumerate.
Parameters Parameters
---------- ----------
iterable : iterable/function with yield statement iterable : iterable or function with yield statement
Iterable (or function with yield statement) to be decorated. Iterable (or function with yield statement) to be decorated.
N_iter : int N_iter : int, optional
Total # of iterations. Needed if number of iterations can not be obtained as len(iterable). Total number of iterations. Required unless obtainable as len(iterable).
prefix : str, optional. prefix : str, optional
Prefix string. Prefix string.
bar_length : int, optional bar_length : int, optional
Character length of bar. Defaults to 50. Length of progress bar in characters. Defaults to 50.
""" """
if N_iter in [0,1] or (hasattr(iterable,'__len__') and len(iterable) <= 1): if N_iter in [0,1] or (hasattr(iterable,'__len__') and len(iterable) <= 1):
@ -509,6 +521,7 @@ def dict_prune(d):
v = dict_prune(v) v = dict_prune(v)
if not isinstance(v,dict) or v != {}: if not isinstance(v,dict) or v != {}:
new[k] = v new[k] = v
return new return new

2
python/setup.py
View File

@ -12,7 +12,7 @@ setuptools.setup(
author='The DAMASK team', author='The DAMASK team',
author_email='damask@mpie.de', author_email='damask@mpie.de',
description='DAMASK library', description='DAMASK library',
long_description='Python library for pre and post processing of DAMASK simulations', long_description='Python library for managing DAMASK simulations',
url='https://damask.mpie.de', url='https://damask.mpie.de',
packages=setuptools.find_packages(), packages=setuptools.find_packages(),
include_package_data=True, include_package_data=True,

24
python/tests/reference/Orientation/cI_slip.txt vendored
View File

@ -23,3 +23,27 @@
-0.2357022603955159 0.2357022603955159 0.4714045207910318 0.23570226039551587 -0.23570226039551587 -0.47140452079103173 -0.2357022603955159 0.2357022603955159 0.4714045207910318 -0.2357022603955159 0.2357022603955159 0.4714045207910318 0.23570226039551587 -0.23570226039551587 -0.47140452079103173 -0.2357022603955159 0.2357022603955159 0.4714045207910318
-0.2357022603955158 0.2357022603955158 -0.4714045207910316 0.2357022603955159 -0.2357022603955159 0.4714045207910318 0.2357022603955159 -0.2357022603955159 0.4714045207910318 -0.2357022603955158 0.2357022603955158 -0.4714045207910316 0.2357022603955159 -0.2357022603955159 0.4714045207910318 0.2357022603955159 -0.2357022603955159 0.4714045207910318
0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.2357022603955159 0.23570226039551587 -0.4714045207910318
0.1543033499620919 0.3086066999241838 0.4629100498862757 0.1543033499620919 0.3086066999241838 0.4629100498862757 -0.15430334996209194 -0.3086066999241839 -0.4629100498862758
-0.15430334996209194 0.3086066999241839 0.4629100498862758 0.1543033499620919 -0.3086066999241838 -0.4629100498862757 -0.15430334996209194 0.3086066999241839 0.4629100498862758
-0.15430334996209188 0.30860669992418377 -0.46291004988627565 0.15430334996209194 -0.3086066999241839 0.4629100498862758 0.15430334996209194 -0.3086066999241839 0.4629100498862758
0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758
0.15430334996209194 0.4629100498862758 0.3086066999241838 -0.1543033499620919 -0.4629100498862757 -0.30860669992418377 0.15430334996209194 0.4629100498862758 0.3086066999241838
-0.1543033499620919 0.4629100498862757 0.30860669992418377 -0.1543033499620919 0.4629100498862757 0.30860669992418377 0.15430334996209194 -0.4629100498862758 -0.3086066999241838
0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839
-0.15430334996209188 -0.46291004988627565 0.30860669992418377 0.15430334996209194 0.4629100498862758 -0.3086066999241839 0.15430334996209194 0.4629100498862758 -0.3086066999241839
0.3086066999241838 0.15430334996209188 0.4629100498862757 0.3086066999241838 0.15430334996209188 0.4629100498862757 -0.3086066999241839 -0.1543033499620919 -0.4629100498862758
-0.3086066999241839 0.15430334996209197 0.4629100498862758 0.3086066999241838 -0.15430334996209194 -0.4629100498862757 -0.3086066999241839 0.15430334996209197 0.4629100498862758
-0.30860669992418377 0.1543033499620919 -0.46291004988627565 0.3086066999241839 -0.15430334996209197 0.4629100498862758 0.3086066999241839 -0.15430334996209197 0.4629100498862758
0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758
0.3086066999241839 0.4629100498862758 0.15430334996209188 -0.3086066999241838 -0.4629100498862757 -0.15430334996209186 0.3086066999241839 0.4629100498862758 0.15430334996209188
-0.3086066999241838 0.4629100498862757 0.15430334996209188 -0.3086066999241838 0.4629100498862757 0.15430334996209188 0.3086066999241839 -0.4629100498862758 -0.1543033499620919
0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194
-0.30860669992418377 -0.46291004988627565 0.15430334996209194 0.3086066999241839 0.4629100498862758 -0.154303349962092 0.3086066999241839 0.4629100498862758 -0.154303349962092
-0.46291004988627565 -0.15430334996209186 -0.3086066999241837 0.4629100498862758 0.1543033499620919 0.3086066999241838 0.4629100498862758 0.1543033499620919 0.3086066999241838
-0.4629100498862758 0.15430334996209197 0.3086066999241839 -0.4629100498862758 0.15430334996209197 0.3086066999241839 -0.4629100498862758 0.15430334996209197 0.3086066999241839
0.4629100498862757 -0.15430334996209194 0.30860669992418377 0.4629100498862757 -0.15430334996209194 0.30860669992418377 -0.4629100498862758 0.15430334996209197 -0.3086066999241838
0.4629100498862758 0.1543033499620919 -0.3086066999241839 -0.4629100498862757 -0.15430334996209188 0.3086066999241838 0.4629100498862758 0.1543033499620919 -0.3086066999241839
-0.46291004988627565 -0.3086066999241837 -0.1543033499620918 0.4629100498862758 0.3086066999241838 0.15430334996209188 0.4629100498862758 0.3086066999241838 0.15430334996209188
-0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194
0.4629100498862757 -0.3086066999241838 0.1543033499620919 0.4629100498862757 -0.3086066999241838 0.1543033499620919 -0.4629100498862758 0.3086066999241839 -0.15430334996209194
0.4629100498862758 0.3086066999241838 -0.154303349962092 -0.4629100498862757 -0.30860669992418377 0.15430334996209197 0.4629100498862758 0.3086066999241838 -0.154303349962092

4
python/tests/reference/Result/12grains6x7x8.material.yaml vendored
View File

@ -16,7 +16,7 @@ phase:
atol_xi: 1.0 atol_xi: 1.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
type: phenopowerlaw type: phenopowerlaw
@ -33,7 +33,7 @@ phase:
atol_xi: 1.0 atol_xi: 1.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
type: phenopowerlaw type: phenopowerlaw

2
python/tests/reference/Result/4grains2x4x3.material.yaml vendored
View File

@ -665,7 +665,7 @@ phase:
atol_xi: 1.0 atol_xi: 1.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
type: phenopowerlaw type: phenopowerlaw

2
python/tests/reference/Result/6grains6x7x8_single_phase.material.yaml vendored
View File

@ -16,7 +16,7 @@ phase:
atol_xi: 1.0 atol_xi: 1.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6 h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
type: phenopowerlaw type: phenopowerlaw

39
python/tests/test_Orientation.py
View File

@ -5,9 +5,10 @@ from itertools import permutations
from damask import Rotation from damask import Rotation
from damask import Orientation from damask import Orientation
from damask import Table from damask import Table
from damask import lattice
from damask import util from damask import util
from damask import grid_filters from damask import grid_filters
from damask import _lattice as lattice
from damask._orientation import _crystal_families as crystal_families
@pytest.fixture @pytest.fixture
@ -22,7 +23,7 @@ def set_of_rodrigues(set_of_quaternions):
class TestOrientation: class TestOrientation:
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('shape',[None,5,(4,6)]) @pytest.mark.parametrize('shape',[None,5,(4,6)])
def test_equal(self,lattice,shape): def test_equal(self,lattice,shape):
R = Rotation.from_random(shape) R = Rotation.from_random(shape)
@ -30,14 +31,14 @@ class TestOrientation:
(Orientation(R,lattice) == Orientation(R,lattice)).all() (Orientation(R,lattice) == Orientation(R,lattice)).all()
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('shape',[None,5,(4,6)]) @pytest.mark.parametrize('shape',[None,5,(4,6)])
def test_unequal(self,lattice,shape): def test_unequal(self,lattice,shape):
R = Rotation.from_random(shape) R = Rotation.from_random(shape)
assert not ( Orientation(R,lattice) != Orientation(R,lattice) if shape is None else \ assert not ( Orientation(R,lattice) != Orientation(R,lattice) if shape is None else \
(Orientation(R,lattice) != Orientation(R,lattice)).any()) (Orientation(R,lattice) != Orientation(R,lattice)).any())
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('shape',[None,5,(4,6)]) @pytest.mark.parametrize('shape',[None,5,(4,6)])
def test_close(self,lattice,shape): def test_close(self,lattice,shape):
R = Orientation.from_random(lattice=lattice,shape=shape) R = Orientation.from_random(lattice=lattice,shape=shape)
@ -182,14 +183,14 @@ class TestOrientation:
with pytest.raises(ValueError): with pytest.raises(ValueError):
Orientation(lattice='aP',a=1,b=2,c=3,alpha=45,beta=45,gamma=90.0001,degrees=True) # noqa Orientation(lattice='aP',a=1,b=2,c=3,alpha=45,beta=45,gamma=90.0001,degrees=True) # noqa
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('angle',[10,20,30,40]) @pytest.mark.parametrize('angle',[10,20,30,40])
def test_average(self,angle,lattice): def test_average(self,angle,lattice):
o = Orientation.from_axis_angle(lattice=lattice,axis_angle=[[0,0,1,10],[0,0,1,angle]],degrees=True) o = Orientation.from_axis_angle(lattice=lattice,axis_angle=[[0,0,1,10],[0,0,1,angle]],degrees=True)
avg_angle = o.average().as_axis_angle(degrees=True,pair=True)[1] avg_angle = o.average().as_axis_angle(degrees=True,pair=True)[1]
assert np.isclose(avg_angle,10+(angle-10)/2.) assert np.isclose(avg_angle,10+(angle-10)/2.)
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
def test_reduced_equivalent(self,lattice): def test_reduced_equivalent(self,lattice):
i = Orientation(lattice=lattice) i = Orientation(lattice=lattice)
o = Orientation.from_random(lattice=lattice) o = Orientation.from_random(lattice=lattice)
@ -197,7 +198,7 @@ class TestOrientation:
FZ = np.argmin(abs(eq.misorientation(i.broadcast_to(len(eq))).as_axis_angle(pair=True)[1])) FZ = np.argmin(abs(eq.misorientation(i.broadcast_to(len(eq))).as_axis_angle(pair=True)[1]))
assert o.reduced == eq[FZ] assert o.reduced == eq[FZ]
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('N',[1,8,32]) @pytest.mark.parametrize('N',[1,8,32])
def test_disorientation(self,lattice,N): def test_disorientation(self,lattice,N):
o = Orientation.from_random(lattice=lattice,shape=N) o = Orientation.from_random(lattice=lattice,shape=N)
@ -215,7 +216,7 @@ class TestOrientation:
.misorientation(p[n].equivalent[ops[n][1]]) .misorientation(p[n].equivalent[ops[n][1]])
.as_quaternion()) .as_quaternion())
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('a,b',[ @pytest.mark.parametrize('a,b',[
((2,3,2),(2,3,2)), ((2,3,2),(2,3,2)),
((2,2),(4,4)), ((2,2),(4,4)),
@ -230,20 +231,20 @@ class TestOrientation:
assert o[tuple(loc[:len(o.shape)])].disorientation(p[tuple(loc[-len(p.shape):])]) \ assert o[tuple(loc[:len(o.shape)])].disorientation(p[tuple(loc[-len(p.shape):])]) \
.isclose(o.disorientation(p)[tuple(loc)]) .isclose(o.disorientation(p)[tuple(loc)])
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
def test_disorientation360(self,lattice): def test_disorientation360(self,lattice):
o_1 = Orientation(Rotation(),lattice) o_1 = Orientation(Rotation(),lattice)
o_2 = Orientation.from_Euler_angles(lattice=lattice,phi=[360,0,0],degrees=True) o_2 = Orientation.from_Euler_angles(lattice=lattice,phi=[360,0,0],degrees=True)
assert np.allclose((o_1.disorientation(o_2)).as_matrix(),np.eye(3)) assert np.allclose((o_1.disorientation(o_2)).as_matrix(),np.eye(3))
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)]) @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
def test_reduced_vectorization(self,lattice,shape): def test_reduced_vectorization(self,lattice,shape):
o = Orientation.from_random(lattice=lattice,shape=shape) o = Orientation.from_random(lattice=lattice,shape=shape)
for r, theO in zip(o.reduced.flatten(),o.flatten()): for r, theO in zip(o.reduced.flatten(),o.flatten()):
assert r == theO.reduced assert r == theO.reduced
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
def test_reduced_corner_cases(self,lattice): def test_reduced_corner_cases(self,lattice):
# test whether there is always a sym-eq rotation that falls into the FZ # test whether there is always a sym-eq rotation that falls into the FZ
N = np.random.randint(10,40) N = np.random.randint(10,40)
@ -253,7 +254,7 @@ class TestOrientation:
assert evenly_distributed.shape == evenly_distributed.reduced.shape assert evenly_distributed.shape == evenly_distributed.reduced.shape
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)]) @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
@pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]])) @pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
@pytest.mark.parametrize('proper',[True,False]) @pytest.mark.parametrize('proper',[True,False])
@ -262,7 +263,7 @@ class TestOrientation:
for r, theO in zip(o.to_SST(vector=vector,proper=proper).reshape((-1,3)),o.flatten()): for r, theO in zip(o.to_SST(vector=vector,proper=proper).reshape((-1,3)),o.flatten()):
assert np.allclose(r,theO.to_SST(vector=vector,proper=proper)) assert np.allclose(r,theO.to_SST(vector=vector,proper=proper))
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)]) @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
@pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]])) @pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
@pytest.mark.parametrize('proper',[True,False]) @pytest.mark.parametrize('proper',[True,False])
@ -272,7 +273,7 @@ class TestOrientation:
for r, theO in zip(o.IPF_color(vector,in_SST=in_SST,proper=proper).reshape((-1,3)),o.flatten()): for r, theO in zip(o.IPF_color(vector,in_SST=in_SST,proper=proper).reshape((-1,3)),o.flatten()):
assert np.allclose(r,theO.IPF_color(vector,in_SST=in_SST,proper=proper)) assert np.allclose(r,theO.IPF_color(vector,in_SST=in_SST,proper=proper))
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('a,b',[ @pytest.mark.parametrize('a,b',[
((2,3,2),(2,3,2)), ((2,3,2),(2,3,2)),
((2,2),(4,4)), ((2,2),(4,4)),
@ -300,7 +301,7 @@ class TestOrientation:
assert np.allclose(np.array(color['RGB']), assert np.allclose(np.array(color['RGB']),
cube.IPF_color(vector=np.array(direction),proper=proper)) cube.IPF_color(vector=np.array(direction),proper=proper))
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('proper',[True,False]) @pytest.mark.parametrize('proper',[True,False])
def test_IPF_equivalent(self,set_of_quaternions,lattice,proper): def test_IPF_equivalent(self,set_of_quaternions,lattice,proper):
direction = np.random.random(3)*2.0-1.0 direction = np.random.random(3)*2.0-1.0
@ -308,13 +309,13 @@ class TestOrientation:
color = o.IPF_color(vector=direction,proper=proper) color = o.IPF_color(vector=direction,proper=proper)
assert np.allclose(np.broadcast_to(color[0,...],color.shape),color) assert np.allclose(np.broadcast_to(color[0,...],color.shape),color)
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
def test_in_FZ_vectorization(self,set_of_rodrigues,lattice): def test_in_FZ_vectorization(self,set_of_rodrigues,lattice):
result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)),lattice=lattice).in_FZ.reshape(-1) result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)),lattice=lattice).in_FZ.reshape(-1)
for r,rho in zip(result,set_of_rodrigues[:len(result)]): for r,rho in zip(result,set_of_rodrigues[:len(result)]):
assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_FZ assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_FZ
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
def test_in_disorientation_FZ_vectorization(self,set_of_rodrigues,lattice): def test_in_disorientation_FZ_vectorization(self,set_of_rodrigues,lattice):
result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)), result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)),
lattice=lattice).in_disorientation_FZ.reshape(-1) lattice=lattice).in_disorientation_FZ.reshape(-1)
@ -322,7 +323,7 @@ class TestOrientation:
assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_disorientation_FZ assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_disorientation_FZ
@pytest.mark.parametrize('proper',[True,False]) @pytest.mark.parametrize('proper',[True,False])
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
def test_in_SST_vectorization(self,lattice,proper): def test_in_SST_vectorization(self,lattice,proper):
vecs = np.random.rand(20,4,3) vecs = np.random.rand(20,4,3)
result = Orientation(lattice=lattice).in_SST(vecs,proper).flatten() result = Orientation(lattice=lattice).in_SST(vecs,proper).flatten()
@ -393,7 +394,7 @@ class TestOrientation:
a=a,b=b,c=c, a=a,b=b,c=c,
alpha=alpha,beta=beta,gamma=gamma).related(relation) # noqa alpha=alpha,beta=beta,gamma=gamma).related(relation) # noqa
@pytest.mark.parametrize('lattice',Orientation.crystal_families) @pytest.mark.parametrize('lattice',crystal_families)
@pytest.mark.parametrize('proper',[True,False]) @pytest.mark.parametrize('proper',[True,False])
def test_in_SST(self,lattice,proper): def test_in_SST(self,lattice,proper):
assert Orientation(lattice=lattice).in_SST(np.zeros(3),proper) assert Orientation(lattice=lattice).in_SST(np.zeros(3),proper)

8
src/CMakeLists.txt
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@ -16,15 +16,15 @@ if (PROJECT_NAME STREQUAL "damask-grid")
file(GLOB grid-sources grid/*.f90) file(GLOB grid-sources grid/*.f90)
if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY") if (NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
add_executable(DAMASK_grid ${damask-sources} ${grid-sources}) add_executable(DAMASK_grid ${damask-sources} ${grid-sources})
install (TARGETS DAMASK_grid RUNTIME DESTINATION bin) install (TARGETS DAMASK_grid RUNTIME DESTINATION bin)
else() else ()
add_library(DAMASK_grid OBJECT ${damask-sources} ${grid-sources}) add_library(DAMASK_grid OBJECT ${damask-sources} ${grid-sources})
exec_program (mktemp OUTPUT_VARIABLE nothing) exec_program (mktemp OUTPUT_VARIABLE nothing)
exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole) exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole)
install (PROGRAMS ${nothing} DESTINATION ${black_hole}) install (PROGRAMS ${nothing} DESTINATION ${black_hole})
endif() endif ()
elseif (PROJECT_NAME STREQUAL "damask-mesh") elseif (PROJECT_NAME STREQUAL "damask-mesh")
@ -33,4 +33,4 @@ elseif (PROJECT_NAME STREQUAL "damask-mesh")
add_executable(DAMASK_mesh ${damask-sources} ${mesh-sources}) add_executable(DAMASK_mesh ${damask-sources} ${mesh-sources})
install (TARGETS DAMASK_mesh RUNTIME DESTINATION bin) install (TARGETS DAMASK_mesh RUNTIME DESTINATION bin)
endif() endif ()

7
src/DAMASK_interface.f90
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@ -96,15 +96,10 @@ subroutine DAMASK_interface_init
print'(/,a)', ' Version: '//DAMASKVERSION print'(/,a)', ' Version: '//DAMASKVERSION
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
#if defined(__PGI)
print'(/,a,i4.4,a,i8.8)', ' Compiled with PGI fortran version :', __PGIC__,&
'.', __PGIC_MINOR__
#else
print'(/,a)', ' Compiled with: '//compiler_version() print'(/,a)', ' Compiled with: '//compiler_version()
print'(a)', ' Compiler options: '//compiler_options() print'(a)', ' Compiler options: '//compiler_options()
#endif
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
print'(/,a)', ' Compiled on: '//__DATE__//' at '//__TIME__ print'(/,a)', ' Compiled on: '//__DATE__//' at '//__TIME__
print'(/,a,i0,a,i0,a,i0)', & print'(/,a,i0,a,i0,a,i0)', &

25
src/IO.f90
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@ -113,8 +113,7 @@ end function IO_readlines
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Read whole file. !> @brief Read whole file.
!> @details ensures that the string ends with a new line (expected UNIX behavior) and rejects !> @details ensures that the string ends with a new line (expected UNIX behavior)
! windows (CRLF) line endings
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function IO_read(fileName) result(fileContent) function IO_read(fileName) result(fileContent)
@ -124,8 +123,7 @@ function IO_read(fileName) result(fileContent)
integer :: & integer :: &
fileLength, & fileLength, &
fileUnit, & fileUnit, &
myStat, & myStat
firstEOL
character, parameter :: CR = achar(13) character, parameter :: CR = achar(13)
@ -143,12 +141,17 @@ function IO_read(fileName) result(fileContent)
if(myStat /= 0) call IO_error(102,ext_msg=trim(fileName)) if(myStat /= 0) call IO_error(102,ext_msg=trim(fileName))
close(fileUnit) close(fileUnit)
foundCRLF: if (scan(fileContent(:index(fileContent,IO_EOL)),CR) /= 0) then
CRLF2LF: block
integer :: c
do c=1, len(fileContent)
if (fileContent(c:c) == CR) fileContent(c:c) = ' '
enddo
end block CRLF2LF
endif foundCRLF
if(fileContent(fileLength:fileLength) /= IO_EOL) fileContent = fileContent//IO_EOL ! ensure EOL@EOF if(fileContent(fileLength:fileLength) /= IO_EOL) fileContent = fileContent//IO_EOL ! ensure EOL@EOF
firstEOL = index(fileContent,IO_EOL)
if(scan(fileContent(firstEOL:firstEOL),CR) /= 0) call IO_error(115)
end function IO_read end function IO_read
@ -400,9 +403,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'invalid character for logical:' msg = 'invalid character for logical:'
case (114) case (114)
msg = 'cannot decode base64 string:' msg = 'cannot decode base64 string:'
case (115)
msg = 'found CR. Windows file endings (CRLF) are not supported.'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! lattice error messages ! lattice error messages
@ -644,11 +644,16 @@ subroutine selfTest
if(dNeq(1.0_pReal, IO_stringAsFloat('1.0'))) error stop 'IO_stringAsFloat' if(dNeq(1.0_pReal, IO_stringAsFloat('1.0'))) error stop 'IO_stringAsFloat'
if(dNeq(1.0_pReal, IO_stringAsFloat('1e0'))) error stop 'IO_stringAsFloat' if(dNeq(1.0_pReal, IO_stringAsFloat('1e0'))) error stop 'IO_stringAsFloat'
if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1'))) error stop 'IO_stringAsFloat' if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1'))) error stop 'IO_stringAsFloat'
if(dNeq(0.1_pReal, IO_stringAsFloat('1.0e-1'))) error stop 'IO_stringAsFloat'
if(dNeq(0.1_pReal, IO_stringAsFloat('1.00e-1'))) error stop 'IO_stringAsFloat'
if(dNeq(10._pReal, IO_stringAsFloat(' 1.0e+1 '))) error stop 'IO_stringAsFloat'
if(3112019 /= IO_stringAsInt( '3112019')) error stop 'IO_stringAsInt' if(3112019 /= IO_stringAsInt( '3112019')) error stop 'IO_stringAsInt'
if(3112019 /= IO_stringAsInt(' 3112019')) error stop 'IO_stringAsInt' if(3112019 /= IO_stringAsInt(' 3112019')) error stop 'IO_stringAsInt'
if(-3112019 /= IO_stringAsInt('-3112019')) error stop 'IO_stringAsInt' if(-3112019 /= IO_stringAsInt('-3112019')) error stop 'IO_stringAsInt'
if(3112019 /= IO_stringAsInt('+3112019 ')) error stop 'IO_stringAsInt' if(3112019 /= IO_stringAsInt('+3112019 ')) error stop 'IO_stringAsInt'
if(3112019 /= IO_stringAsInt('03112019 ')) error stop 'IO_stringAsInt'
if(3112019 /= IO_stringAsInt('+03112019')) error stop 'IO_stringAsInt'
if(.not. IO_stringAsBool(' true')) error stop 'IO_stringAsBool' if(.not. IO_stringAsBool(' true')) error stop 'IO_stringAsBool'
if(.not. IO_stringAsBool(' True ')) error stop 'IO_stringAsBool' if(.not. IO_stringAsBool(' True ')) error stop 'IO_stringAsBool'

1
src/commercialFEM_fileList.f90
View File

@ -21,6 +21,7 @@
#include "lattice.f90" #include "lattice.f90"
#include "phase.f90" #include "phase.f90"
#include "phase_mechanical.f90" #include "phase_mechanical.f90"
#include "phase_mechanical_elastic.f90"
#include "phase_mechanical_plastic.f90" #include "phase_mechanical_plastic.f90"
#include "phase_mechanical_plastic_none.f90" #include "phase_mechanical_plastic_none.f90"
#include "phase_mechanical_plastic_isotropic.f90" #include "phase_mechanical_plastic_isotropic.f90"

402
src/lattice.f90
View File

@ -31,21 +31,14 @@ module lattice
FCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for fcc FCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for fcc
integer, parameter :: & integer, parameter :: &
#ifndef __PGI
FCC_NSLIP = sum(FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc FCC_NSLIP = sum(FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc
FCC_NTWIN = sum(FCC_NTWINSYSTEM), & !< total # of twin systems for fcc FCC_NTWIN = sum(FCC_NTWINSYSTEM), & !< total # of twin systems for fcc
FCC_NTRANS = sum(FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc FCC_NTRANS = sum(FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc
FCC_NCLEAVAGE = sum(FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc FCC_NCLEAVAGE = sum(FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
#else
FCC_NSLIP = 18, &
FCC_NTWIN = 12, &
FCC_NTRANS = 12, &
FCC_NCLEAVAGE = 3
#endif
real(pReal), dimension(3+3,FCC_NSLIP), parameter :: & real(pReal), dimension(3+3,FCC_NSLIP), parameter :: &
FCC_SYSTEMSLIP = reshape(real([& FCC_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal ! SCHMID-BOAS notation ! <110>{111} systems
0, 1,-1, 1, 1, 1, & ! B2 0, 1,-1, 1, 1, 1, & ! B2
-1, 0, 1, 1, 1, 1, & ! B4 -1, 0, 1, 1, 1, 1, & ! B4
1,-1, 0, 1, 1, 1, & ! B5 1,-1, 0, 1, 1, 1, & ! B5
@ -58,17 +51,18 @@ module lattice
0, 1, 1, -1, 1,-1, & ! D1 0, 1, 1, -1, 1,-1, & ! D1
1, 0,-1, -1, 1,-1, & ! D4 1, 0,-1, -1, 1,-1, & ! D4
-1,-1, 0, -1, 1,-1, & ! D6 -1,-1, 0, -1, 1,-1, & ! D6
! Slip system <110>{110} ! <110>{110}/non-octahedral systems
1, 1, 0, 1,-1, 0, & 1, 1, 0, 1,-1, 0, &
1,-1, 0, 1, 1, 0, & 1,-1, 0, 1, 1, 0, &
1, 0, 1, 1, 0,-1, & 1, 0, 1, 1, 0,-1, &
1, 0,-1, 1, 0, 1, & 1, 0,-1, 1, 0, 1, &
0, 1, 1, 0, 1,-1, & 0, 1, 1, 0, 1,-1, &
0, 1,-1, 0, 1, 1 & 0, 1,-1, 0, 1, 1 &
],pReal),shape(FCC_SYSTEMSLIP)) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli ],pReal),shape(FCC_SYSTEMSLIP)) !< fcc slip systems
real(pReal), dimension(3+3,FCC_NTWIN), parameter :: & real(pReal), dimension(3+3,FCC_NTWIN), parameter :: &
FCC_SYSTEMTWIN = reshape(real( [& FCC_SYSTEMTWIN = reshape(real( [&
! <112>{111} systems
-2, 1, 1, 1, 1, 1, & -2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, & 1,-2, 1, 1, 1, 1, &
1, 1,-2, 1, 1, 1, & 1, 1,-2, 1, 1, 1, &
@ -81,7 +75,7 @@ module lattice
2, 1,-1, -1, 1,-1, & 2, 1,-1, -1, 1,-1, &
-1,-2,-1, -1, 1,-1, & -1,-2,-1, -1, 1,-1, &
-1, 1, 2, -1, 1,-1 & -1, 1, 2, -1, 1,-1 &
],pReal),shape(FCC_SYSTEMTWIN)) !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli ],pReal),shape(FCC_SYSTEMTWIN)) !< fcc twin systems
integer, dimension(2,FCC_NTWIN), parameter, public :: & integer, dimension(2,FCC_NTWIN), parameter, public :: &
lattice_FCC_TWINNUCLEATIONSLIPPAIR = reshape( [& lattice_FCC_TWINNUCLEATIONSLIPPAIR = reshape( [&
@ -101,16 +95,16 @@ module lattice
real(pReal), dimension(3+3,FCC_NCLEAVAGE), parameter :: & real(pReal), dimension(3+3,FCC_NCLEAVAGE), parameter :: &
FCC_SYSTEMCLEAVAGE = reshape(real([& FCC_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal ! <001>{001} systems
0, 1, 0, 1, 0, 0, & 0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, & 0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 & 1, 0, 0, 0, 0, 1 &
],pReal),shape(FCC_SYSTEMCLEAVAGE)) ],pReal),shape(FCC_SYSTEMCLEAVAGE)) !< fcc cleavage systems
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! body centered cubic (cI) ! body centered cubic (cI)
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
BCC_NSLIPSYSTEM = [12, 12] !< # of slip systems per family for bcc BCC_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for bcc
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
BCC_NTWINSYSTEM = [12] !< # of twin systems per family for bcc BCC_NTWINSYSTEM = [12] !< # of twin systems per family for bcc
@ -119,50 +113,68 @@ module lattice
BCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for bcc BCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for bcc
integer, parameter :: & integer, parameter :: &
#ifndef __PGI
BCC_NSLIP = sum(BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc BCC_NSLIP = sum(BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc
BCC_NTWIN = sum(BCC_NTWINSYSTEM), & !< total # of twin systems for bcc BCC_NTWIN = sum(BCC_NTWINSYSTEM), & !< total # of twin systems for bcc
BCC_NCLEAVAGE = sum(BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc BCC_NCLEAVAGE = sum(BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc
#else
BCC_NSLIP = 24, &
BCC_NTWIN = 12, &
BCC_NCLEAVAGE = 3
#endif
real(pReal), dimension(3+3,BCC_NSLIP), parameter :: & real(pReal), dimension(3+3,BCC_NSLIP), parameter :: &
BCC_SYSTEMSLIP = reshape(real([& BCC_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal ! <111>{110} systems
! Slip system <111>{110} 1,-1, 1, 0, 1, 1, & ! D1
1,-1, 1, 0, 1, 1, & -1,-1, 1, 0, 1, 1, & ! C1
-1,-1, 1, 0, 1, 1, & 1, 1, 1, 0,-1, 1, & ! B2
1, 1, 1, 0,-1, 1, & -1, 1, 1, 0,-1, 1, & ! A2
-1, 1, 1, 0,-1, 1, & -1, 1, 1, 1, 0, 1, & ! A3
-1, 1, 1, 1, 0, 1, & -1,-1, 1, 1, 0, 1, & ! C3
-1,-1, 1, 1, 0, 1, & 1, 1, 1, -1, 0, 1, & ! B4
1, 1, 1, -1, 0, 1, & 1,-1, 1, -1, 0, 1, & ! D4
1,-1, 1, -1, 0, 1, & -1, 1, 1, 1, 1, 0, & ! A6
-1, 1, 1, 1, 1, 0, & -1, 1,-1, 1, 1, 0, & ! D6
-1, 1,-1, 1, 1, 0, & 1, 1, 1, -1, 1, 0, & ! B5
1, 1, 1, -1, 1, 0, & 1, 1,-1, -1, 1, 0, & ! C5
1, 1,-1, -1, 1, 0, & ! <111>{112} systems
! Slip system <111>{112} -1, 1, 1, 2, 1, 1, & ! A-4
-1, 1, 1, 2, 1, 1, & 1, 1, 1, -2, 1, 1, & ! B-3
1, 1, 1, -2, 1, 1, & 1, 1,-1, 2,-1, 1, & ! C-10
1, 1,-1, 2,-1, 1, & 1,-1, 1, 2, 1,-1, & ! D-9
1,-1, 1, 2, 1,-1, & 1,-1, 1, 1, 2, 1, & ! D-6
1,-1, 1, 1, 2, 1, & 1, 1,-1, -1, 2, 1, & ! C-5
1, 1,-1, -1, 2, 1, & 1, 1, 1, 1,-2, 1, & ! B-12
1, 1, 1, 1,-2, 1, & -1, 1, 1, 1, 2,-1, & ! A-11
-1, 1, 1, 1, 2,-1, & 1, 1,-1, 1, 1, 2, & ! C-2
1, 1,-1, 1, 1, 2, & 1,-1, 1, -1, 1, 2, & ! D-1
1,-1, 1, -1, 1, 2, & -1, 1, 1, 1,-1, 2, & ! A-8
-1, 1, 1, 1,-1, 2, & 1, 1, 1, 1, 1,-2, & ! B-7
1, 1, 1, 1, 1,-2 & ! Slip system <111>{123}
],pReal),shape(BCC_SYSTEMSLIP)) 1, 1,-1, 1, 2, 3, &
1,-1, 1, -1, 2, 3, &
-1, 1, 1, 1,-2, 3, &
1, 1, 1, 1, 2,-3, &
1,-1, 1, 1, 3, 2, &
1, 1,-1, -1, 3, 2, &
1, 1, 1, 1,-3, 2, &
-1, 1, 1, 1, 3,-2, &
1, 1,-1, 2, 1, 3, &
1,-1, 1, -2, 1, 3, &
-1, 1, 1, 2,-1, 3, &
1, 1, 1, 2, 1,-3, &
1,-1, 1, 2, 3, 1, &
1, 1,-1, -2, 3, 1, &
1, 1, 1, 2,-3, 1, &
-1, 1, 1, 2, 3,-1, &
-1, 1, 1, 3, 1, 2, &
1, 1, 1, -3, 1, 2, &
1, 1,-1, 3,-1, 2, &
1,-1, 1, 3, 1,-2, &
-1, 1, 1, 3, 2, 1, &
1, 1, 1, -3, 2, 1, &
1, 1,-1, 3,-2, 1, &
1,-1, 1, 3, 2,-1 &
],pReal),shape(BCC_SYSTEMSLIP)) !< bcc slip systems
real(pReal), dimension(3+3,BCC_NTWIN), parameter :: & real(pReal), dimension(3+3,BCC_NTWIN), parameter :: &
BCC_SYSTEMTWIN = reshape(real([& BCC_SYSTEMTWIN = reshape(real([&
! Twin system <111>{112} ! <111>{112} systems
-1, 1, 1, 2, 1, 1, & -1, 1, 1, 2, 1, 1, &
1, 1, 1, -2, 1, 1, & 1, 1, 1, -2, 1, 1, &
1, 1,-1, 2,-1, 1, & 1, 1,-1, 2,-1, 1, &
@ -175,15 +187,15 @@ module lattice
1,-1, 1, -1, 1, 2, & 1,-1, 1, -1, 1, 2, &
-1, 1, 1, 1,-1, 2, & -1, 1, 1, 1,-1, 2, &
1, 1, 1, 1, 1,-2 & 1, 1, 1, 1, 1,-2 &
],pReal),shape(BCC_SYSTEMTWIN)) ],pReal),shape(BCC_SYSTEMTWIN)) !< bcc twin systems
real(pReal), dimension(3+3,BCC_NCLEAVAGE), parameter :: & real(pReal), dimension(3+3,BCC_NCLEAVAGE), parameter :: &
BCC_SYSTEMCLEAVAGE = reshape(real([& BCC_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal ! <001>{001} systems
0, 1, 0, 1, 0, 0, & 0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, & 0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 & 1, 0, 0, 0, 0, 1 &
],pReal),shape(BCC_SYSTEMCLEAVAGE)) ],pReal),shape(BCC_SYSTEMCLEAVAGE)) !< bcc cleavage systems
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! hexagonal (hP) ! hexagonal (hP)
@ -194,37 +206,31 @@ module lattice
HEX_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hex HEX_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hex
integer, parameter :: & integer, parameter :: &
#ifndef __PGI
HEX_NSLIP = sum(HEX_NSLIPSYSTEM), & !< total # of slip systems for hex HEX_NSLIP = sum(HEX_NSLIPSYSTEM), & !< total # of slip systems for hex
HEX_NTWIN = sum(HEX_NTWINSYSTEM) !< total # of twin systems for hex HEX_NTWIN = sum(HEX_NTWINSYSTEM) !< total # of twin systems for hex
#else
HEX_NSLIP = 33, &
HEX_NTWIN = 24
#endif
real(pReal), dimension(4+4,HEX_NSLIP), parameter :: & real(pReal), dimension(4+4,HEX_NSLIP), parameter :: &
HEX_SYSTEMSLIP = reshape(real([& HEX_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal ! <-1-1.0>{00.1}/basal systems (independent of c/a-ratio)
! Basal systems <-1-1.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
2, -1, -1, 0, 0, 0, 0, 1, & 2, -1, -1, 0, 0, 0, 0, 1, &
-1, 2, -1, 0, 0, 0, 0, 1, & -1, 2, -1, 0, 0, 0, 0, 1, &
-1, -1, 2, 0, 0, 0, 0, 1, & -1, -1, 2, 0, 0, 0, 0, 1, &
! 1st type prismatic systems <-1-1.0>{1-1.0} (independent of c/a-ratio) ! <-1-1.0>{1-1.0}/prismatic systems (independent of c/a-ratio)
2, -1, -1, 0, 0, 1, -1, 0, & 2, -1, -1, 0, 0, 1, -1, 0, &
-1, 2, -1, 0, -1, 0, 1, 0, & -1, 2, -1, 0, -1, 0, 1, 0, &
-1, -1, 2, 0, 1, -1, 0, 0, & -1, -1, 2, 0, 1, -1, 0, 0, &
! 2nd type prismatic systems <-11.0>{11.0} -- a slip; plane normals independent of c/a-ratio ! <-11.0>{11.0}/2nd order prismatic compound systems (plane normal independent of c/a-ratio)
-1, 1, 0, 0, 1, 1, -2, 0, & -1, 1, 0, 0, 1, 1, -2, 0, &
0, -1, 1, 0, -2, 1, 1, 0, & 0, -1, 1, 0, -2, 1, 1, 0, &
1, 0, -1, 0, 1, -2, 1, 0, & 1, 0, -1, 0, 1, -2, 1, 0, &
! 1st type 1st order pyramidal systems <-1-1.0>{-11.1} -- plane normals depend on the c/a-ratio ! <-1-1.0>{-11.1}/1st order pyramidal <a> systems (direction independent of c/a-ratio)
-1, 2, -1, 0, 1, 0, -1, 1, & -1, 2, -1, 0, 1, 0, -1, 1, &
-2, 1, 1, 0, 0, 1, -1, 1, & -2, 1, 1, 0, 0, 1, -1, 1, &
-1, -1, 2, 0, -1, 1, 0, 1, & -1, -1, 2, 0, -1, 1, 0, 1, &
1, -2, 1, 0, -1, 0, 1, 1, & 1, -2, 1, 0, -1, 0, 1, 1, &
2, -1, -1, 0, 0, -1, 1, 1, & 2, -1, -1, 0, 0, -1, 1, 1, &
1, 1, -2, 0, 1, -1, 0, 1, & 1, 1, -2, 0, 1, -1, 0, 1, &
! pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio ! <11.3>{-10.1}/1st order pyramidal <c+a> systems (direction independent of c/a-ratio)
-2, 1, 1, 3, 1, 0, -1, 1, & -2, 1, 1, 3, 1, 0, -1, 1, &
-1, -1, 2, 3, 1, 0, -1, 1, & -1, -1, 2, 3, 1, 0, -1, 1, &
-1, -1, 2, 3, 0, 1, -1, 1, & -1, -1, 2, 3, 0, 1, -1, 1, &
@ -237,96 +243,96 @@ module lattice
-1, 2, -1, 3, 0, -1, 1, 1, & -1, 2, -1, 3, 0, -1, 1, 1, &
-1, 2, -1, 3, 1, -1, 0, 1, & -1, 2, -1, 3, 1, -1, 0, 1, &
-2, 1, 1, 3, 1, -1, 0, 1, & -2, 1, 1, 3, 1, -1, 0, 1, &
! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below) ! <11.3>{-1-1.2}/2nd order pyramidal <c+a> systems
-1, -1, 2, 3, 1, 1, -2, 2, & ! <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a) -1, -1, 2, 3, 1, 1, -2, 2, &
1, -2, 1, 3, -1, 2, -1, 2, & 1, -2, 1, 3, -1, 2, -1, 2, &
2, -1, -1, 3, -2, 1, 1, 2, & 2, -1, -1, 3, -2, 1, 1, 2, &
1, 1, -2, 3, -1, -1, 2, 2, & 1, 1, -2, 3, -1, -1, 2, 2, &
-1, 2, -1, 3, 1, -2, 1, 2, & -1, 2, -1, 3, 1, -2, 1, 2, &
-2, 1, 1, 3, 2, -1, -1, 2 & -2, 1, 1, 3, 2, -1, -1, 2 &
],pReal),shape(HEX_SYSTEMSLIP)) !< slip systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis ],pReal),shape(HEX_SYSTEMSLIP)) !< hex slip systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
real(pReal), dimension(4+4,HEX_NTWIN), parameter :: & real(pReal), dimension(4+4,HEX_NTWIN), parameter :: &
HEX_SYSTEMTWIN = reshape(real([& HEX_SYSTEMTWIN = reshape(real([&
! Compression or Tension = f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981) ! <-10.1>{10.2} systems, shear = (3-(c/a)^2)/(sqrt(3) c/a)
-1, 0, 1, 1, 1, 0, -1, 2, & ! <-10.1>{10.2} shear = (3-(c/a)^2)/(sqrt(3) c/a) ! tension in Co, Mg, Zr, Ti, and Be; compression in Cd and Zn
-1, 0, 1, 1, 1, 0, -1, 2, & !
0, -1, 1, 1, 0, 1, -1, 2, & 0, -1, 1, 1, 0, 1, -1, 2, &
1, -1, 0, 1, -1, 1, 0, 2, & 1, -1, 0, 1, -1, 1, 0, 2, &
1, 0, -1, 1, -1, 0, 1, 2, & 1, 0, -1, 1, -1, 0, 1, 2, &
0, 1, -1, 1, 0, -1, 1, 2, & 0, 1, -1, 1, 0, -1, 1, 2, &
-1, 1, 0, 1, 1, -1, 0, 2, & -1, 1, 0, 1, 1, -1, 0, 2, &
! ! <11.6>{-1-1.1} systems, shear = 1/(c/a)
-1, -1, 2, 6, 1, 1, -2, 1, & ! <11.6>{-1-1.1} shear = 1/(c/a) ! tension in Co, Re, and Zr
-1, -1, 2, 6, 1, 1, -2, 1, &
1, -2, 1, 6, -1, 2, -1, 1, & 1, -2, 1, 6, -1, 2, -1, 1, &
2, -1, -1, 6, -2, 1, 1, 1, & 2, -1, -1, 6, -2, 1, 1, 1, &
1, 1, -2, 6, -1, -1, 2, 1, & 1, 1, -2, 6, -1, -1, 2, 1, &
-1, 2, -1, 6, 1, -2, 1, 1, & -1, 2, -1, 6, 1, -2, 1, 1, &
-2, 1, 1, 6, 2, -1, -1, 1, & -2, 1, 1, 6, 2, -1, -1, 1, &
! ! <10.-2>{10.1} systems, shear = (4(c/a)^2-9)/(4 sqrt(3) c/a)
1, 0, -1, -2, 1, 0, -1, 1, & ! <10.-2>{10.1} shear = (4(c/a)^2-9)/(4 sqrt(3) c/a) ! compression in Mg
1, 0, -1, -2, 1, 0, -1, 1, &
0, 1, -1, -2, 0, 1, -1, 1, & 0, 1, -1, -2, 0, 1, -1, 1, &
-1, 1, 0, -2, -1, 1, 0, 1, & -1, 1, 0, -2, -1, 1, 0, 1, &
-1, 0, 1, -2, -1, 0, 1, 1, & -1, 0, 1, -2, -1, 0, 1, 1, &
0, -1, 1, -2, 0, -1, 1, 1, & 0, -1, 1, -2, 0, -1, 1, 1, &
1, -1, 0, -2, 1, -1, 0, 1, & 1, -1, 0, -2, 1, -1, 0, 1, &
! ! <11.-3>{11.2} systems, shear = 2((c/a)^2-2)/(3 c/a)
1, 1, -2, -3, 1, 1, -2, 2, & ! <11.-3>{11.2} shear = 2((c/a)^2-2)/(3 c/a) ! compression in Ti and Zr
1, 1, -2, -3, 1, 1, -2, 2, &
-1, 2, -1, -3, -1, 2, -1, 2, & -1, 2, -1, -3, -1, 2, -1, 2, &
-2, 1, 1, -3, -2, 1, 1, 2, & -2, 1, 1, -3, -2, 1, 1, 2, &
-1, -1, 2, -3, -1, -1, 2, 2, & -1, -1, 2, -3, -1, -1, 2, 2, &
1, -2, 1, -3, 1, -2, 1, 2, & 1, -2, 1, -3, 1, -2, 1, 2, &
2, -1, -1, -3, 2, -1, -1, 2 & 2, -1, -1, -3, 2, -1, -1, 2 &
],pReal),shape(HEX_SYSTEMTWIN)) !< twin systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis ],pReal),shape(HEX_SYSTEMTWIN)) !< hex twin systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! body centered tetragonal (tI) ! body centered tetragonal (tI)
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009 BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct
integer, parameter :: & integer, parameter :: &
#ifndef __PGI
BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct
#else
BCT_NSLIP = 52
#endif
real(pReal), dimension(3+3,BCT_NSLIP), parameter :: & real(pReal), dimension(3+3,BCT_NSLIP), parameter :: &
BCT_SYSTEMSLIP = reshape(real([& BCT_SYSTEMSLIP = reshape(real([&
! Slip direction Plane normal ! {100)<001] systems
! Slip family 1 {100)<001] (Bravais notation {hkl)<uvw] for bct c/a = 0.5456)
0, 0, 1, 1, 0, 0, & 0, 0, 1, 1, 0, 0, &
0, 0, 1, 0, 1, 0, & 0, 0, 1, 0, 1, 0, &
! Slip family 2 {110)<001] ! {110)<001] systems
0, 0, 1, 1, 1, 0, & 0, 0, 1, 1, 1, 0, &
0, 0, 1, -1, 1, 0, & 0, 0, 1, -1, 1, 0, &
! slip family 3 {100)<010] ! {100)<010] systems
0, 1, 0, 1, 0, 0, & 0, 1, 0, 1, 0, 0, &
1, 0, 0, 0, 1, 0, & 1, 0, 0, 0, 1, 0, &
! Slip family 4 {110)<1-11]/2 ! {110)<1-11]/2 systems
1,-1, 1, 1, 1, 0, & 1,-1, 1, 1, 1, 0, &
1,-1,-1, 1, 1, 0, & 1,-1,-1, 1, 1, 0, &
-1,-1,-1, -1, 1, 0, & -1,-1,-1, -1, 1, 0, &
-1,-1, 1, -1, 1, 0, & -1,-1, 1, -1, 1, 0, &
! Slip family 5 {110)<1-10] ! {110)<1-10] systems
1, -1, 0, 1, 1, 0, & 1, -1, 0, 1, 1, 0, &
1, 1, 0, 1,-1, 0, & 1, 1, 0, 1,-1, 0, &
! Slip family 6 {100)<011] ! {100)<011] systems
0, 1, 1, 1, 0, 0, & 0, 1, 1, 1, 0, 0, &
0,-1, 1, 1, 0, 0, & 0,-1, 1, 1, 0, 0, &
-1, 0, 1, 0, 1, 0, & -1, 0, 1, 0, 1, 0, &
1, 0, 1, 0, 1, 0, & 1, 0, 1, 0, 1, 0, &
! Slip family 7 {001)<010] ! {001)<010] systems
0, 1, 0, 0, 0, 1, & 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 0, 1, & 1, 0, 0, 0, 0, 1, &
! Slip family 8 {001)<110] ! {001)<110] systems
1, 1, 0, 0, 0, 1, & 1, 1, 0, 0, 0, 1, &
-1, 1, 0, 0, 0, 1, & -1, 1, 0, 0, 0, 1, &
! Slip family 9 {011)<01-1] ! {011)<01-1] systems
0, 1,-1, 0, 1, 1, & 0, 1,-1, 0, 1, 1, &
0,-1,-1, 0,-1, 1, & 0,-1,-1, 0,-1, 1, &
-1, 0,-1, -1, 0, 1, & -1, 0,-1, -1, 0, 1, &
1, 0,-1, 1, 0, 1, & 1, 0,-1, 1, 0, 1, &
! Slip family 10 {011)<1-11]/2 ! {011)<1-11]/2 systems
1,-1, 1, 0, 1, 1, & 1,-1, 1, 0, 1, 1, &
1, 1,-1, 0, 1, 1, & 1, 1,-1, 0, 1, 1, &
1, 1, 1, 0, 1,-1, & 1, 1, 1, 0, 1,-1, &
@ -335,12 +341,12 @@ module lattice
-1,-1, 1, 1, 0, 1, & -1,-1, 1, 1, 0, 1, &
1, 1, 1, 1, 0,-1, & 1, 1, 1, 1, 0,-1, &
1,-1, 1, 1, 0,-1, & 1,-1, 1, 1, 0,-1, &
! Slip family 11 {011)<100] ! {011)<100] systems
1, 0, 0, 0, 1, 1, & 1, 0, 0, 0, 1, 1, &
1, 0, 0, 0, 1,-1, & 1, 0, 0, 0, 1,-1, &
0, 1, 0, 1, 0, 1, & 0, 1, 0, 1, 0, 1, &
0, 1, 0, 1, 0,-1, & 0, 1, 0, 1, 0,-1, &
! Slip family 12 {211)<01-1] ! {211)<01-1] systems
0, 1,-1, 2, 1, 1, & 0, 1,-1, 2, 1, 1, &
0,-1,-1, 2,-1, 1, & 0,-1,-1, 2,-1, 1, &
1, 0,-1, 1, 2, 1, & 1, 0,-1, 1, 2, 1, &
@ -349,7 +355,7 @@ module lattice
0,-1,-1, -2,-1, 1, & 0,-1,-1, -2,-1, 1, &
-1, 0,-1, -1,-2, 1, & -1, 0,-1, -1,-2, 1, &
1, 0,-1, 1,-2, 1, & 1, 0,-1, 1,-2, 1, &
! Slip family 13 {211)<-111]/2 ! {211)<-111]/2 systems
-1, 1, 1, 2, 1, 1, & -1, 1, 1, 2, 1, 1, &
-1,-1, 1, 2,-1, 1, & -1,-1, 1, 2,-1, 1, &
1,-1, 1, 1, 2, 1, & 1,-1, 1, 1, 2, 1, &
@ -358,27 +364,22 @@ module lattice
1,-1, 1, -2,-1, 1, & 1,-1, 1, -2,-1, 1, &
-1, 1, 1, -1,-2, 1, & -1, 1, 1, -1,-2, 1, &
1, 1, 1, 1,-2, 1 & 1, 1, 1, 1,-2, 1 &
],pReal),shape(BCT_SYSTEMSLIP)) !< slip systems for bct sorted by Bieler ],pReal),shape(BCT_SYSTEMSLIP)) !< bct slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! orthorhombic primitive (oP) ! orthorhombic primitive (oP)
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for ortho ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for orthorhombic primitive
integer, parameter :: & integer, parameter :: &
#ifndef __PGI ORT_NCLEAVAGE = sum(ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for orthorhombic primitive
ORT_NCLEAVAGE = sum(ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for ortho
#else
ORT_NCLEAVAGE = 3
#endif
real(pReal), dimension(3+3,ORT_NCLEAVAGE), parameter :: & real(pReal), dimension(3+3,ORT_NCLEAVAGE), parameter :: &
ORT_SYSTEMCLEAVAGE = reshape(real([& ORT_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal
0, 1, 0, 1, 0, 0, & 0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, & 0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 & 1, 0, 0, 0, 0, 1 &
],pReal),shape(ORT_SYSTEMCLEAVAGE)) ],pReal),shape(ORT_SYSTEMCLEAVAGE)) !< orthorhombic primitive cleavage systems
enum, bind(c); enumerator :: & enum, bind(c); enumerator :: &
@ -714,8 +715,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix' if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,& coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,'cI',0.0_pReal)
'cI',0.0_pReal)
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal) ! convert unidirectional coordinate system coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal) ! convert unidirectional coordinate system
nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal) ! Schmid contribution nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal) ! Schmid contribution
@ -759,81 +759,112 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
integer, dimension(FCC_NSLIP,FCC_NSLIP), parameter :: & integer, dimension(FCC_NSLIP,FCC_NSLIP), parameter :: &
FCC_INTERACTIONSLIPSLIP = reshape( [& FCC_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 4, 6, 5, 3, 5, 5, 4, 5, 6, 9,10, 9,10,11,12, & ! -----> acting 1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest)
2, 1, 2, 6, 4, 5, 5, 4, 6, 5, 3, 5, 9,10,11,12, 9,10, & ! | 2, 1, 2, 7, 4, 5, 6, 4, 7, 5, 3, 5, 10,11,12,13,10,11, & ! |
2, 2, 1, 5, 5, 3, 5, 6, 4, 6, 5, 4, 11,12, 9,10, 9,10, & ! | 2, 2, 1, 5, 5, 3, 6, 7, 4, 7, 6, 4, 12,13,10,11,10,11, & ! |
4, 6, 5, 1, 2, 2, 4, 5, 6, 3, 5, 5, 9,10,10, 9,12,11, & ! v 4, 7, 6, 1, 2, 2, 4, 6, 7, 3, 5, 5, 10,11,11,10,13,12, & ! v
6, 4, 5, 2, 1, 2, 5, 3, 5, 5, 4, 6, 9,10,12,11,10, 9, & ! reacting 7, 4, 6, 2, 1, 2, 5, 3, 5, 6, 4, 7, 10,11,13,12,11,10, & ! reacting (primary)
5, 5, 3, 2, 2, 1, 6, 5, 4, 5, 6, 4, 11,12,10, 9,10, 9, & 5, 5, 3, 2, 2, 1, 7, 6, 4, 6, 7, 4, 12,13,11,10,11,10, &
3, 5, 5, 4, 5, 6, 1, 2, 2, 4, 6, 5, 10, 9,10, 9,11,12, & 3, 5, 5, 4, 6, 7, 1, 2, 2, 4, 7, 6, 11,10,11,10,12,13, &
5, 4, 6, 5, 3, 5, 2, 1, 2, 6, 4, 5, 10, 9,12,11, 9,10, & 6, 4, 7, 5, 3, 5, 2, 1, 2, 7, 4, 6, 11,10,13,12,10,11, &
5, 6, 4, 6, 5, 4, 2, 2, 1, 5, 5, 3, 12,11,10, 9, 9,10, & 6, 7, 4, 7, 6, 4, 2, 2, 1, 5, 5, 3, 13,12,11,10,10,11, &
4, 5, 6, 3, 5, 5, 4, 6, 5, 1, 2, 2, 10, 9, 9,10,12,11, & 4, 6, 7, 3, 5, 5, 4, 7, 6, 1, 2, 2, 11,10,10,11,13,12, &
5, 3, 5, 5, 4, 6, 6, 4, 5, 2, 1, 2, 10, 9,11,12,10, 9, & 5, 3, 5, 6, 4, 7, 7, 4, 6, 2, 1, 2, 11,10,12,13,11,10, &
6, 5, 4, 5, 6, 4, 5, 5, 3, 2, 2, 1, 12,11, 9,10,10, 9, & 7, 6, 4, 6, 7, 4, 5, 5, 3, 2, 2, 1, 13,12,10,11,11,10, &
9, 9,11, 9, 9,11,10,10,12,10,10,12, 1, 7, 8, 8, 8, 8, & 10,10,12,10,10,12,11,11,13,11,11,13, 1, 8, 9, 9, 9, 9, &
10,10,12,10,10,12, 9, 9,11, 9, 9,11, 7, 1, 8, 8, 8, 8, & 11,11,13,11,11,13,10,10,12,10,10,12, 8, 1, 9, 9, 9, 9, &
9,11, 9,10,12,10,10,12,10, 9,11, 9, 8, 8, 1, 7, 8, 8, & 10,12,10,11,13,11,11,13,11,10,12,10, 9, 9, 1, 8, 9, 9, &
10,12,10, 9,11, 9, 9,11, 9,10,12,10, 8, 8, 7, 1, 8, 8, & 11,13,11,10,12,10,10,12,10,11,13,11, 9, 9, 8, 1, 9, 9, &
11, 9, 9,12,10,10,11, 9, 9,12,10,10, 8, 8, 8, 8, 1, 7, & 12,10,10,13,11,11,12,10,10,13,11,11, 9, 9, 9, 9, 1, 8, &
12,10,10,11, 9, 9,12,10,10,11, 9, 9, 8, 8, 8, 8, 7, 1 & 13,11,11,12,10,10,13,11,11,12,10,10, 9, 9, 9, 9, 8, 1 &
],shape(FCC_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for fcc ],shape(FCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for fcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
!< 1: self interaction !< 1: self interaction --> alpha 0
!< 2: coplanar interaction !< 2: coplanar interaction --> alpha copla
!< 3: collinear interaction !< 3: collinear interaction --> alpha coli
!< 4: Hirth locks !< 4: Hirth locks --> alpha 1
!< 5: glissile junctions !< 5: glissile junctions I --> alpha 2
!< 6: Lomer locks !< 6: glissile junctions II --> alpha 2*
!< 7: crossing (similar to Hirth locks in <110>{111} for two {110} planes) !< 7: Lomer locks --> alpha 3
!< 8: similar to Lomer locks in <110>{111} for two {110} planes !< 8: crossing (similar to Hirth locks in <110>{111} for two {110} planes)
!< 9: similar to Lomer locks in <110>{111} btw one {110} and one {111} plane !< 9: similar to Lomer locks in <110>{111} for two {110} planes
!<10: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane !<10: similar to Lomer locks in <110>{111} btw one {110} and one {111} plane
!<11: crossing btw one {110} and one {111} plane !<11: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane
!<12: collinear btw one {110} and one {111} plane !<12: crossing btw one {110} and one {111} plane
!<13: collinear btw one {110} and one {111} plane
integer, dimension(BCC_NSLIP,BCC_NSLIP), parameter :: & integer, dimension(BCC_NSLIP,BCC_NSLIP), parameter :: &
BCC_INTERACTIONSLIPSLIP = reshape( [& BCC_INTERACTIONSLIPSLIP = reshape( [&
1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! -----> acting 1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18, 18, 11, 8, 9, 13, 17, 14, 13, 9, 17, 14, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &! -----> acting (forest)
2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! | 3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18, 18, 8, 11, 13, 9, 14, 17, 9, 13, 14, 17, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &! |
6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! | 6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8, 18, 18, 17, 14, 9, 13, 17, 14, 13, 9, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &! |
6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v 6, 6, 3, 1, 2, 4, 5, 7, 2, 4, 5, 7, 8, 11, 18, 18, 14, 17, 13, 9, 14, 17, 9, 13, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &! v
5,4,4,3,1,2,6,6,3,4,5,4, 3,6,4,6,6,4,6,3,4,6,3,6, & ! reacting 7, 5, 4, 2, 1, 3, 6, 6, 2, 4, 7, 5, 9, 17, 13, 14, 18, 11, 18, 8, 13, 17, 9, 14, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &! reacting (primary)
4,3,5,4,2,1,6,6,4,5,4,3, 4,6,3,6,6,3,6,4,3,6,4,6, & 4, 2, 7, 5, 3, 1, 6, 6, 5, 7, 4, 2, 13, 14, 9, 17, 18, 8, 18, 11, 9, 14, 13, 17, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &
4,5,3,4,6,6,1,2,5,4,3,4, 6,3,6,4,4,6,3,6,6,4,6,3, & 5, 7, 2, 4, 6, 6, 1, 3, 7, 5, 2, 4, 17, 9, 14, 13, 11, 18, 8, 18, 17, 13, 14, 9, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &
3,4,4,5,6,6,2,1,4,3,4,5, 6,4,6,3,3,6,4,6,6,3,6,4, & 2, 4, 5, 7, 6, 6, 3, 1, 4, 2, 5, 7, 14, 13, 17, 9, 8, 18, 11, 18, 14, 9, 17, 13, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &
4,5,4,3,3,4,5,4,1,2,6,6, 3,6,6,4,4,6,6,3,6,4,3,6, & 5, 7, 4, 2, 2, 4, 7, 5, 1, 3, 6, 6, 9, 17, 14, 13, 13, 17, 14, 9, 18, 11, 8, 18, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &
3,4,5,4,4,5,4,3,2,1,6,6, 4,6,6,3,3,6,6,4,6,3,4,6, & 2, 4, 7, 5, 5, 7, 4, 2, 3, 1, 6, 6, 13, 14, 17, 9, 9, 14, 17, 13, 18, 8, 11, 18, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &
5,4,3,4,5,4,3,4,6,6,1,2, 6,3,4,6,6,4,3,6,4,6,6,3, & 7, 5, 2, 4, 7, 5, 2, 4, 6, 6, 1, 3, 17, 9, 13, 14, 17, 13, 9, 14, 11, 18, 18, 8, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &
4,3,4,5,4,3,4,5,6,6,2,1, 6,4,3,6,6,3,4,6,3,6,6,4, & 4, 2, 5, 7, 4, 2, 5, 7, 6, 6, 3, 1, 14, 13, 9, 17, 14, 9, 13, 17, 8, 18, 18, 11, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &
! !
6,6,4,3,3,4,6,6,3,4,6,6, 1,5,6,6,5,6,6,3,5,6,3,6, & 19, 19, 10, 8, 9, 12, 16, 15, 9, 12, 16, 15, 1, 20, 24, 24, 23, 22, 21, 2, 23, 22, 2, 21, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
6,6,3,4,6,6,3,4,6,6,3,4, 5,1,6,6,6,5,3,6,6,5,6,3, & 19, 19, 8, 10, 16, 15, 9, 12, 16, 15, 9, 12, 20, 1, 24, 24, 22, 23, 2, 21, 22, 23, 21, 2, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
4,3,6,6,4,3,6,6,6,6,4,3, 6,6,1,5,6,3,5,6,3,6,5,6, & 10, 8, 19, 19, 12, 9, 15, 16, 15, 16, 12, 9, 24, 24, 1, 20, 21, 2, 23, 22, 2, 21, 23, 22, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
3,4,6,6,6,6,4,3,4,3,6,6, 6,6,5,1,3,6,6,5,6,3,6,5, & 8, 10, 19, 19, 15, 16, 12, 9, 12, 9, 15, 16, 24, 24, 20, 1, 2, 21, 22, 23, 21, 2, 22, 23, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
3,4,6,6,6,6,4,3,4,3,6,6, 5,6,6,3,1,6,5,6,5,3,6,6, & 9, 12, 16, 15, 19, 19, 10, 8, 12, 9, 16, 15, 23, 21, 22, 2, 1, 24, 20, 24, 23, 2, 22, 21, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
4,3,6,6,4,3,6,6,6,6,4,3, 6,5,3,6,6,1,6,5,3,5,6,6, & 12, 9, 15, 16, 10, 8, 19, 19, 16, 15, 12, 9, 21, 23, 2, 21, 24, 1, 24, 20, 2, 23, 21, 22, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,5,6,5,6,1,6,6,6,5,3, & 16, 15, 9, 12, 19, 19, 8, 10, 15, 16, 9, 12, 22, 2, 23, 22, 20, 24, 1, 24, 22, 21, 23, 2, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,6,5,6,5,6,1,6,6,3,5, & 15, 16, 12, 9, 8, 10, 19, 19, 9, 12, 15, 16, 2, 22, 21, 23, 24, 20, 24, 1, 21, 22, 2, 23, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
4,3,6,6,4,3,6,6,6,6,4,3, 5,6,3,6,5,3,6,6,1,6,6,5, & 12, 9, 16, 15, 12, 9, 16, 15, 19, 19, 10, 8, 23, 21, 2, 22, 23, 2, 21, 22, 1, 24, 24, 20, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
3,4,6,6,6,6,4,3,4,3,6,6, 6,5,6,3,3,5,6,6,6,1,5,6, & 9, 12, 15, 16, 16, 15, 12, 9, 10, 8, 19, 19, 21, 23, 22, 2, 2, 23, 22, 21, 24, 1, 20, 24, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,5,6,6,6,5,3,6,5,1,6, & 16, 15, 12, 9, 9, 12, 15, 16, 8, 10, 19, 19, 2, 22, 23, 21, 21, 22, 23, 2, 24, 20, 1, 24, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,6,5,6,6,3,5,5,6,6,1 & 15, 16, 9, 12, 15, 16, 9, 12, 19, 19, 8, 10, 22, 2, 21, 23, 22, 21, 2, 23, 20, 24, 24, 1, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for bcc from Queyreau et al. Int J Plast 25 (2009) 361–377 !
!< 1: self interaction 28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
!< 2: coplanar interaction 25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
!< 3: collinear interaction 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
!< 4: mixed-asymmetrical junction 28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
!< 5: mixed-symmetrical junction 25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
!< 6: edge junction 28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 27, 28, 28, 28, 27, 28, 28, 28, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 1, 28, 28, 28, 27, 28, 28, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 1, 28, 28, 28, 27, 28, 28, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 28, 27, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 1, 28, 28, 28, 27, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 1, 28, 28, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 1, 28, 28, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 1, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 1 &
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for bcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
!< 1: self interaction --> alpha 0
!< 2: collinear interaction --> alpha 1
!< 3: coplanar interaction --> alpha 2
!< 4-7: other coefficients
!< 8: {110}-{112}, collinear and perpendicular planes --> alpha 6
!< 9: {110}-{112}, just collinear --> alpha 7
!< 10-24: other coefficients
!< 25: {110}-{123}, just collinear
!< 26: {112}-{123}, just collinear
!< 27: {123}-{123}, just collinear
!< 28: other interaction
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: & integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: &
HEX_INTERACTIONSLIPSLIP = reshape( [& HEX_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting 1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting (forest)
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! | 2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! | 2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
! ! v ! ! v
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting 6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting (primary)
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & 6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & 6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
! !
@ -867,7 +898,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 &
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for hex (onion peel naming scheme) ],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hex (onion peel naming scheme)
integer, dimension(BCT_NSLIP,BCT_NSLIP), parameter :: & integer, dimension(BCT_NSLIP,BCT_NSLIP), parameter :: &
BCT_INTERACTIONSLIPSLIP = reshape( [& BCT_INTERACTIONSLIPSLIP = reshape( [&
@ -1167,11 +1198,38 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
3,3,2,3,3,2,3,3,1,3,3,3, & 3,3,2,3,3,2,3,3,1,3,3,3, &
3,3,3,2,2,3,3,3,3,1,3,3, & 3,3,3,2,2,3,3,3,3,1,3,3, &
2,3,3,3,3,3,3,2,3,3,1,3, & 2,3,3,3,3,3,3,2,3,3,1,3, &
3,2,3,3,3,3,2,3,3,3,3,1 & 3,2,3,3,3,3,2,3,3,3,3,1, &
!
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4 &
],shape(BCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for bcc ],shape(BCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for bcc
!< 1: coplanar interaction !< 1: coplanar interaction
!< 2: screw trace between slip system and twin habit plane (easy cross slip) !< 2: screw trace between slip system and twin habit plane (easy cross slip)
!< 3: other interaction !< 3: other interaction
!< 4: other interaction with slip family {123}
integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: & integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: &
HEX_INTERACTIONSLIPTWIN = reshape( [& HEX_INTERACTIONSLIPTWIN = reshape( [&
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting) 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting)
@ -1574,7 +1632,7 @@ end function lattice_slip_normal
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Transverse direction of slip systems ( || t = b x n) !> @brief Transverse direction of slip systems (|| t = b x n)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_slip_transverse(Nslip,structure,cOverA) result(t) function lattice_slip_transverse(Nslip,structure,cOverA) result(t)

32
src/phase.f90
View File

@ -58,10 +58,6 @@ module phase
grain grain
end type tDebugOptions end type tDebugOptions
integer, dimension(:), allocatable, public :: & !< ToDo: should be protected (bug in Intel compiler)
phase_elasticityInstance, &
phase_NstiffnessDegradations
logical, dimension(:), allocatable, public :: & ! ToDo: should be protected (bug in Intel Compiler) logical, dimension(:), allocatable, public :: & ! ToDo: should be protected (bug in Intel Compiler)
phase_localPlasticity !< flags phases with local constitutive law phase_localPlasticity !< flags phases with local constitutive law
@ -71,10 +67,6 @@ module phase
damageState damageState
integer, public, protected :: &
phase_plasticity_maxSizeDotState, &
phase_source_maxSizeDotState
interface interface
! == cleaned:begin ================================================================================= ! == cleaned:begin =================================================================================
@ -239,11 +231,16 @@ module phase
logical :: converged_ logical :: converged_
end function crystallite_stress end function crystallite_stress
!ToDo: Try to merge the all stiffness functions
module function phase_homogenizedC(ph,en) result(C) module function phase_homogenizedC(ph,en) result(C)
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
real(pReal), dimension(6,6) :: C real(pReal), dimension(6,6) :: C
end function phase_homogenizedC end function phase_homogenizedC
module function phase_damage_C(C_homogenized,ph,en) result(C)
real(pReal), dimension(3,3,3,3), intent(in) :: C_homogenized
integer, intent(in) :: ph,en
real(pReal), dimension(3,3,3,3) :: C
end function phase_damage_C
module function phase_f_phi(phi,co,ce) result(f) module function phase_f_phi(phi,co,ce) result(f)
integer, intent(in) :: ce,co integer, intent(in) :: ce,co
@ -298,7 +295,6 @@ module phase
end interface end interface
type(tDebugOptions) :: debugConstitutive type(tDebugOptions) :: debugConstitutive
#if __INTEL_COMPILER >= 1900 #if __INTEL_COMPILER >= 1900
public :: & public :: &
@ -377,19 +373,6 @@ subroutine phase_init
call damage_init call damage_init
call thermal_init(phases) call thermal_init(phases)
phase_source_maxSizeDotState = 0
PhaseLoop2:do ph = 1,phases%length
!--------------------------------------------------------------------------------------------------
! partition and initialize state
plasticState(ph)%state = plasticState(ph)%state0
if(damageState(ph)%sizeState > 0) &
damageState(ph)%state = damageState(ph)%state0
enddo PhaseLoop2
phase_source_maxSizeDotState = maxval(damageState%sizeDotState)
phase_plasticity_maxSizeDotState = maxval(plasticState%sizeDotState)
end subroutine phase_init end subroutine phase_init
@ -545,8 +528,7 @@ subroutine crystallite_init()
phases => config_material%get('phase') phases => config_material%get('phase')
do ph = 1, phases%length do ph = 1, phases%length
if (damageState(ph)%sizeState > 0) & if (damageState(ph)%sizeState > 0) allocate(damageState(ph)%subState0,source=damageState(ph)%state0) ! ToDo: hack
allocate(damageState(ph)%subState0,source=damageState(ph)%state0) ! ToDo: hack
enddo enddo
print'(a42,1x,i10)', ' # of elements: ', eMax print'(a42,1x,i10)', ' # of elements: ', eMax

47
src/phase_damage.f90
View File

@ -15,13 +15,15 @@ submodule(phase) damage
DAMAGE_ANISOBRITTLE_ID DAMAGE_ANISOBRITTLE_ID
end enum end enum
integer :: phase_damage_maxSizeDotState
type :: tDataContainer type :: tDataContainer
real(pReal), dimension(:), allocatable :: phi, d_phi_d_dot_phi real(pReal), dimension(:), allocatable :: phi, d_phi_d_dot_phi
end type tDataContainer end type tDataContainer
integer(kind(DAMAGE_UNDEFINED_ID)), dimension(:), allocatable :: & integer(kind(DAMAGE_UNDEFINED_ID)), dimension(:), allocatable :: &
phase_source !< active sources mechanisms of each phase phase_damage !< active sources mechanisms of each phase
type(tDataContainer), dimension(:), allocatable :: current type(tDataContainer), dimension(:), allocatable :: current
@ -126,17 +128,38 @@ module subroutine damage_init
enddo enddo
allocate(phase_source(phases%length), source = DAMAGE_UNDEFINED_ID) allocate(phase_damage(phases%length), source = DAMAGE_UNDEFINED_ID)
if (damage_active) then if (damage_active) then
where(isobrittle_init() ) phase_source = DAMAGE_ISOBRITTLE_ID where(isobrittle_init() ) phase_damage = DAMAGE_ISOBRITTLE_ID
where(isoductile_init() ) phase_source = DAMAGE_ISODUCTILE_ID where(isoductile_init() ) phase_damage = DAMAGE_ISODUCTILE_ID
where(anisobrittle_init()) phase_source = DAMAGE_ANISOBRITTLE_ID where(anisobrittle_init()) phase_damage = DAMAGE_ANISOBRITTLE_ID
endif endif
phase_damage_maxSizeDotState = maxval(damageState%sizeDotState)
end subroutine damage_init end subroutine damage_init
!--------------------------------------------------------------------------------------------------
!> @brief returns the degraded/modified elasticity matrix
!--------------------------------------------------------------------------------------------------
module function phase_damage_C(C_homogenized,ph,en) result(C)
real(pReal), dimension(3,3,3,3), intent(in) :: C_homogenized
integer, intent(in) :: ph,en
real(pReal), dimension(3,3,3,3) :: C
damageType: select case (phase_damage(ph))
case (DAMAGE_ISOBRITTLE_ID) damageType
C = C_homogenized * damage_phi(ph,en)**2
case default damageType
C = C_homogenized
end select damageType
end function phase_damage_C
!---------------------------------------------------------------------------------------------- !----------------------------------------------------------------------------------------------
!< @brief returns local part of nonlocal damage driving force !< @brief returns local part of nonlocal damage driving force
!---------------------------------------------------------------------------------------------- !----------------------------------------------------------------------------------------------
@ -155,7 +178,7 @@ module function phase_f_phi(phi,co,ce) result(f)
ph = material_phaseID(co,ce) ph = material_phaseID(co,ce)
en = material_phaseEntry(co,ce) en = material_phaseEntry(co,ce)
select case(phase_source(ph)) select case(phase_damage(ph))
case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ISODUCTILE_ID,DAMAGE_ANISOBRITTLE_ID) case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ISODUCTILE_ID,DAMAGE_ANISOBRITTLE_ID)
f = 1.0_pReal & f = 1.0_pReal &
- phi*damageState(ph)%state(1,en) - phi*damageState(ph)%state(1,en)
@ -187,9 +210,9 @@ module function integrateDamageState(dt,co,ip,el) result(broken)
size_so size_so
real(pReal) :: & real(pReal) :: &
zeta zeta
real(pReal), dimension(phase_source_maxSizeDotState) :: & real(pReal), dimension(phase_damage_maxSizeDotState) :: &
r ! state residuum r ! state residuum
real(pReal), dimension(phase_source_maxSizeDotState,2) :: source_dotState real(pReal), dimension(phase_damage_maxSizeDotState,2) :: source_dotState
logical :: & logical :: &
converged_ converged_
@ -275,10 +298,10 @@ module subroutine damage_results(group,ph)
integer, intent(in) :: ph integer, intent(in) :: ph
if (phase_source(ph) /= DAMAGE_UNDEFINED_ID) & if (phase_damage(ph) /= DAMAGE_UNDEFINED_ID) &
call results_closeGroup(results_addGroup(group//'damage')) call results_closeGroup(results_addGroup(group//'damage'))
sourceType: select case (phase_source(ph)) sourceType: select case (phase_damage(ph))
case (DAMAGE_ISOBRITTLE_ID) sourceType case (DAMAGE_ISOBRITTLE_ID) sourceType
call isobrittle_results(ph,group//'damage/') call isobrittle_results(ph,group//'damage/')
@ -309,7 +332,7 @@ function phase_damage_collectDotState(ph,me) result(broken)
if (damageState(ph)%sizeState > 0) then if (damageState(ph)%sizeState > 0) then
sourceType: select case (phase_source(ph)) sourceType: select case (phase_damage(ph))
case (DAMAGE_ISODUCTILE_ID) sourceType case (DAMAGE_ISODUCTILE_ID) sourceType
call isoductile_dotState(ph,me) call isoductile_dotState(ph,me)
@ -376,7 +399,7 @@ function phase_damage_deltaState(Fe, ph, me) result(broken)
if (damageState(ph)%sizeState == 0) return if (damageState(ph)%sizeState == 0) return
sourceType: select case (phase_source(ph)) sourceType: select case (phase_damage(ph))
case (DAMAGE_ISOBRITTLE_ID) sourceType case (DAMAGE_ISOBRITTLE_ID) sourceType
call isobrittle_deltaState(phase_homogenizedC(ph,me), Fe, ph,me) call isobrittle_deltaState(phase_homogenizedC(ph,me), Fe, ph,me)

4
src/phase_damage_isobrittle.f90
View File

@ -66,14 +66,14 @@ module function isobrittle_init() result(mySources)
Nmembers = count(material_phaseID==ph) Nmembers = count(material_phaseID==ph)
call phase_allocateState(damageState(ph),Nmembers,1,1,1) call phase_allocateState(damageState(ph),Nmembers,1,1,1)
damageState(ph)%atol = src%get_asFloat('isoBrittle_atol',defaultVal=1.0e-3_pReal) damageState(ph)%atol = src%get_asFloat('isobrittle_atol',defaultVal=1.0e-3_pReal)
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol' if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol'
end associate end associate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range ! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isoBrittle)') if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isobrittle)')
endif endif
enddo enddo

4
src/phase_damage_isoductile.f90
View File

@ -70,14 +70,14 @@ module function isoductile_init() result(mySources)
Nmembers=count(material_phaseID==ph) Nmembers=count(material_phaseID==ph)
call phase_allocateState(damageState(ph),Nmembers,1,1,0) call phase_allocateState(damageState(ph),Nmembers,1,1,0)
damageState(ph)%atol = src%get_asFloat('isoDuctile_atol',defaultVal=1.0e-3_pReal) damageState(ph)%atol = src%get_asFloat('isoductile_atol',defaultVal=1.0e-3_pReal)
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol' if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol'
end associate end associate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range ! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isoDuctile)') if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isoductile)')
endif endif
enddo enddo

135
src/phase_mechanical.f90
View File

@ -5,10 +5,6 @@ submodule(phase) mechanical
enum, bind(c); enumerator :: & enum, bind(c); enumerator :: &
ELASTICITY_UNDEFINED_ID, &
ELASTICITY_HOOKE_ID, &
STIFFNESS_DEGRADATION_UNDEFINED_ID, &
STIFFNESS_DEGRADATION_DAMAGE_ID, &
PLASTICITY_UNDEFINED_ID, & PLASTICITY_UNDEFINED_ID, &
PLASTICITY_NONE_ID, & PLASTICITY_NONE_ID, &
PLASTICITY_ISOTROPIC_ID, & PLASTICITY_ISOTROPIC_ID, &
@ -23,11 +19,6 @@ submodule(phase) mechanical
KINEMATICS_THERMAL_EXPANSION_ID KINEMATICS_THERMAL_EXPANSION_ID
end enum end enum
integer(kind(ELASTICITY_UNDEFINED_ID)), dimension(:), allocatable :: &
phase_elasticity !< elasticity of each phase
integer(kind(STIFFNESS_DEGRADATION_UNDEFINED_ID)), dimension(:,:), allocatable :: &
phase_stiffnessDegradation !< active stiffness degradation mechanisms of each phase
type(tTensorContainer), dimension(:), allocatable :: & type(tTensorContainer), dimension(:), allocatable :: &
! current value ! current value
phase_mechanical_Fe, & phase_mechanical_Fe, &
@ -50,6 +41,7 @@ submodule(phase) mechanical
integer(kind(PLASTICITY_undefined_ID)), dimension(:), allocatable :: & integer(kind(PLASTICITY_undefined_ID)), dimension(:), allocatable :: &
phase_plasticity !< plasticity of each phase phase_plasticity !< plasticity of each phase
integer :: phase_plasticity_maxSizeDotState
interface interface
@ -57,9 +49,27 @@ submodule(phase) mechanical
class(tNode), pointer :: phases class(tNode), pointer :: phases
end subroutine eigendeformation_init end subroutine eigendeformation_init
module subroutine elastic_init(phases)
class(tNode), pointer :: phases
end subroutine elastic_init
module subroutine plastic_init module subroutine plastic_init
end subroutine plastic_init end subroutine plastic_init
module subroutine phase_hooke_SandItsTangents(S,dS_dFe,dS_dFi,Fe,Fi,ph,en)
integer, intent(in) :: &
ph, &
en
real(pReal), intent(in), dimension(3,3) :: &
Fe, & !< elastic deformation gradient
Fi !< intermediate deformation gradient
real(pReal), intent(out), dimension(3,3) :: &
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
real(pReal), intent(out), dimension(3,3,3,3) :: &
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
end subroutine phase_hooke_SandItsTangents
module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en) module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en)
real(pReal), dimension(3,3), intent(out) :: & real(pReal), dimension(3,3), intent(out) :: &
Li !< inleastic velocity gradient Li !< inleastic velocity gradient
@ -73,7 +83,6 @@ submodule(phase) mechanical
end subroutine plastic_isotropic_LiAndItsTangent end subroutine plastic_isotropic_LiAndItsTangent
module function plastic_dotState(subdt,co,ip,el,ph,en) result(broken) module function plastic_dotState(subdt,co,ip,el,ph,en) result(broken)
integer, intent(in) :: & integer, intent(in) :: &
co, & !< component-ID of integration point co, & !< component-ID of integration point
ip, & !< integration point ip, & !< integration point
@ -198,17 +207,11 @@ module subroutine mechanical_init(materials,phases)
constituents, & constituents, &
constituent, & constituent, &
phase, & phase, &
mech, & mech
elastic, &
stiffDegradation
print'(/,a)', ' <<<+- phase:mechanical init -+>>>' print'(/,a)', ' <<<+- phase:mechanical init -+>>>'
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! initialize elasticity (hooke) !ToDO: Maybe move to elastic submodule along with function homogenizedC?
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
allocate(phase_elasticityInstance(phases%length), source = 0)
allocate(phase_NstiffnessDegradations(phases%length),source=0)
allocate(output_constituent(phases%length)) allocate(output_constituent(phases%length))
allocate(phase_mechanical_Fe(phases%length)) allocate(phase_mechanical_Fe(phases%length))
@ -253,32 +256,8 @@ module subroutine mechanical_init(materials,phases)
#else #else
output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray) output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
#endif #endif
elastic => mech%get('elastic')
if (IO_lc(elastic%get_asString('type')) == 'hooke') then ! accept small letter h for the moment
phase_elasticity(ph) = ELASTICITY_HOOKE_ID
else
call IO_error(200,ext_msg=elastic%get_asString('type'))
endif
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList) ! check for stiffness degradation mechanisms
phase_NstiffnessDegradations(ph) = stiffDegradation%length
enddo enddo
allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),phases%length), &
source=STIFFNESS_DEGRADATION_undefined_ID)
if(maxVal(phase_NstiffnessDegradations)/=0) then
do ph = 1, phases%length
phase => phases%get(ph)
mech => phase%get('mechanical')
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList)
do stiffDegradationCtr = 1, stiffDegradation%length
if(stiffDegradation%get_asString(stiffDegradationCtr) == 'damage') &
phase_stiffnessDegradation(stiffDegradationCtr,ph) = STIFFNESS_DEGRADATION_damage_ID
enddo
enddo
endif
do el = 1, size(material_phaseMemberAt,3); do ip = 1, size(material_phaseMemberAt,2) do el = 1, size(material_phaseMemberAt,3); do ip = 1, size(material_phaseMemberAt,2)
do co = 1, homogenization_Nconstituents(material_homogenizationAt(el)) do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
material => materials%get(discretization_materialAt(el)) material => materials%get(discretization_materialAt(el))
@ -306,6 +285,9 @@ module subroutine mechanical_init(materials,phases)
enddo; enddo enddo; enddo
! initialize elasticity
call elastic_init(phases)
! initialize plasticity ! initialize plasticity
allocate(plasticState(phases%length)) allocate(plasticState(phases%length))
allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID) allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID)
@ -313,9 +295,11 @@ module subroutine mechanical_init(materials,phases)
call plastic_init() call plastic_init()
do ph = 1, phases%length do ph = 1,phases%length
phase_elasticityInstance(ph) = count(phase_elasticity(1:ph) == phase_elasticity(ph)) plasticState(ph)%state0 = plasticState(ph)%state
enddo enddo
phase_plasticity_maxSizeDotState = maxval(plasticState%sizeDotState)
num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict) num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
@ -348,51 +332,6 @@ module subroutine mechanical_init(materials,phases)
end subroutine mechanical_init end subroutine mechanical_init
!--------------------------------------------------------------------------------------------------
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
!> the elastic and intermediate deformation gradients using Hooke's law
!--------------------------------------------------------------------------------------------------
subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
Fe, Fi, ph, en)
integer, intent(in) :: &
ph, &
en
real(pReal), intent(in), dimension(3,3) :: &
Fe, & !< elastic deformation gradient
Fi !< intermediate deformation gradient
real(pReal), intent(out), dimension(3,3) :: &
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
real(pReal), intent(out), dimension(3,3,3,3) :: &
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
real(pReal), dimension(3,3) :: E
real(pReal), dimension(3,3,3,3) :: C
integer :: &
d, & !< counter in degradation loop
i, j
C = math_66toSym3333(phase_homogenizedC(ph,en))
DegradationLoop: do d = 1, phase_NstiffnessDegradations(ph)
degradationType: select case(phase_stiffnessDegradation(d,ph))
case (STIFFNESS_DEGRADATION_damage_ID) degradationType
C = C * damage_phi(ph,en)**2
end select degradationType
enddo DegradationLoop
E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration
S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
do i =1, 3;do j=1,3
dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
enddo; enddo
end subroutine phase_hooke_SandItsTangents
module subroutine mechanical_results(group,ph) module subroutine mechanical_results(group,ph)
character(len=*), intent(in) :: group character(len=*), intent(in) :: group
@ -1082,26 +1021,6 @@ module subroutine mechanical_forward()
end subroutine mechanical_forward end subroutine mechanical_forward
!--------------------------------------------------------------------------------------------------
!> @brief returns the homogenize elasticity matrix
!> ToDo: homogenizedC66 would be more consistent
!--------------------------------------------------------------------------------------------------
module function phase_homogenizedC(ph,en) result(C)
real(pReal), dimension(6,6) :: C
integer, intent(in) :: ph, en
plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_DISLOTWIN_ID) plasticType
C = plastic_dislotwin_homogenizedC(ph,en)
case default plasticType
C = lattice_C66(1:6,1:6,ph)
end select plasticType
end function phase_homogenizedC
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calculate stress (P) !> @brief calculate stress (P)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

1
src/phase_mechanical_eigen_thermalexpansion.f90
View File

@ -40,7 +40,6 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
print'(/,a)', ' <<<+- phase:mechanical:eigen:thermalexpansion init -+>>>' print'(/,a)', ' <<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
myKinematics = kinematics_active('thermalexpansion',kinematics_length) myKinematics = kinematics_active('thermalexpansion',kinematics_length)
print*, myKinematics
Ninstances = count(myKinematics) Ninstances = count(myKinematics)
print'(a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT) print'(a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
if(Ninstances == 0) return if(Ninstances == 0) return

102
src/phase_mechanical_elastic.f90 Normal file
View File

@ -0,0 +1,102 @@
submodule(phase:mechanical) elastic
enum, bind(c); enumerator :: &
ELASTICITY_UNDEFINED_ID, &
ELASTICITY_HOOKE_ID
end enum
integer(kind(ELASTICITY_UNDEFINED_ID)), dimension(:), allocatable :: &
phase_elasticity !< elasticity of each phase
contains
module subroutine elastic_init(phases)
class(tNode), pointer :: &
phases
integer :: &
ph
class(tNode), pointer :: &
phase, &
mech, &
elastic
print'(/,a)', ' <<<+- phase:mechanical:elastic init -+>>>'
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
do ph = 1, phases%length
phase => phases%get(ph)
mech => phase%get('mechanical')
elastic => mech%get('elastic')
if(IO_lc(elastic%get_asString('type')) == 'hooke') then ! accept small letter h for the moment
phase_elasticity(ph) = ELASTICITY_HOOKE_ID
else
call IO_error(200,ext_msg=elastic%get_asString('type'))
endif
enddo
end subroutine elastic_init
!--------------------------------------------------------------------------------------------------
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
!> the elastic and intermediate deformation gradients using Hooke's law
!--------------------------------------------------------------------------------------------------
module subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
Fe, Fi, ph, en)
integer, intent(in) :: &
ph, &
en
real(pReal), intent(in), dimension(3,3) :: &
Fe, & !< elastic deformation gradient
Fi !< intermediate deformation gradient
real(pReal), intent(out), dimension(3,3) :: &
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
real(pReal), intent(out), dimension(3,3,3,3) :: &
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
real(pReal), dimension(3,3) :: E
real(pReal), dimension(3,3,3,3) :: C
integer :: &
d, & !< counter in degradation loop
i, j
C = math_66toSym3333(phase_homogenizedC(ph,en))
C = phase_damage_C(C,ph,en)
E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration
S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
do i =1, 3;do j=1,3
dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
enddo; enddo
end subroutine phase_hooke_SandItsTangents
!--------------------------------------------------------------------------------------------------
!> @brief returns the homogenized elasticity matrix
!> ToDo: homogenizedC66 would be more consistent
!--------------------------------------------------------------------------------------------------
module function phase_homogenizedC(ph,en) result(C)
real(pReal), dimension(6,6) :: C
integer, intent(in) :: ph, en
plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_DISLOTWIN_ID) plasticType
C = plastic_dislotwin_homogenizedC(ph,en)
case default plasticType
C = lattice_C66(1:6,1:6,ph)
end select plasticType
end function phase_homogenizedC
end submodule elastic

4
src/phase_mechanical_plastic_dislotungsten.f90
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@ -254,8 +254,6 @@ module function plastic_dislotungsten_init() result(myPlasticity)
allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers), source=0.0_pReal) allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers), source=0.0_pReal)
allocate(dst%threshold_stress(prm%sum_N_sl,Nmembers), source=0.0_pReal) allocate(dst%threshold_stress(prm%sum_N_sl,Nmembers), source=0.0_pReal)
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
end associate end associate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -414,7 +412,7 @@ module subroutine plastic_dislotungsten_results(ph,group)
'mobile dislocation density','1/m²') 'mobile dislocation density','1/m²')
case('rho_dip') case('rho_dip')
if(prm%sum_N_sl>0) call results_writeDataset(group,stt%rho_dip,trim(prm%output(o)), & if(prm%sum_N_sl>0) call results_writeDataset(group,stt%rho_dip,trim(prm%output(o)), &
'dislocation dipole density''1/m²') 'dislocation dipole density','1/m²')
case('gamma_sl') case('gamma_sl')
if(prm%sum_N_sl>0) call results_writeDataset(group,stt%gamma_sl,trim(prm%output(o)), & if(prm%sum_N_sl>0) call results_writeDataset(group,stt%gamma_sl,trim(prm%output(o)), &
'plastic shear','1') 'plastic shear','1')

2
src/phase_mechanical_plastic_dislotwin.f90
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@ -467,8 +467,6 @@ module function plastic_dislotwin_init() result(myPlasticity)
allocate(dst%tau_r_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal) allocate(dst%tau_r_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
allocate(dst%V_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal) allocate(dst%V_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
end associate end associate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

2
src/phase_mechanical_plastic_isotropic.f90
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@ -140,8 +140,6 @@ module function plastic_isotropic_init() result(myPlasticity)
! global alias ! global alias
plasticState(ph)%slipRate => plasticState(ph)%dotState(2:2,:) plasticState(ph)%slipRate => plasticState(ph)%dotState(2:2,:)
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
end associate end associate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

2
src/phase_mechanical_plastic_kinehardening.f90
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@ -213,8 +213,6 @@ module function plastic_kinehardening_init() result(myPlasticity)
stt%gamma0 => plasticState(ph)%state (startIndex :endIndex ,:) stt%gamma0 => plasticState(ph)%state (startIndex :endIndex ,:)
dlt%gamma0 => plasticState(ph)%deltaState(startIndex-o:endIndex-o,:) dlt%gamma0 => plasticState(ph)%deltaState(startIndex-o:endIndex-o,:)
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
end associate end associate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

28
src/phase_mechanical_plastic_nonlocal.f90
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@ -1767,22 +1767,22 @@ end subroutine kinetics
!> @brief returns copy of current dislocation densities from state !> @brief returns copy of current dislocation densities from state
!> @details raw values is rectified !> @details raw values is rectified
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function getRho(ph,en) pure function getRho(ph,en) result(rho)
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
real(pReal), dimension(param(ph)%sum_N_sl,10) :: getRho real(pReal), dimension(param(ph)%sum_N_sl,10) :: rho
associate(prm => param(ph)) associate(prm => param(ph))
getRho = reshape(state(ph)%rho(:,en),[prm%sum_N_sl,10]) rho = reshape(state(ph)%rho(:,en),[prm%sum_N_sl,10])
! ensure positive densities (not for imm, they have a sign) ! ensure positive densities (not for imm, they have a sign)
getRho(:,mob) = max(getRho(:,mob),0.0_pReal) rho(:,mob) = max(rho(:,mob),0.0_pReal)
getRho(:,dip) = max(getRho(:,dip),0.0_pReal) rho(:,dip) = max(rho(:,dip),0.0_pReal)
where(abs(getRho) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) & where(abs(rho) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
getRho = 0.0_pReal rho = 0.0_pReal
end associate end associate
@ -1793,22 +1793,22 @@ end function getRho
!> @brief returns copy of current dislocation densities from state !> @brief returns copy of current dislocation densities from state
!> @details raw values is rectified !> @details raw values is rectified
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function getRho0(ph,en) pure function getRho0(ph,en) result(rho0)
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
real(pReal), dimension(param(ph)%sum_N_sl,10) :: getRho0 real(pReal), dimension(param(ph)%sum_N_sl,10) :: rho0
associate(prm => param(ph)) associate(prm => param(ph))
getRho0 = reshape(state0(ph)%rho(:,en),[prm%sum_N_sl,10]) rho0 = reshape(state0(ph)%rho(:,en),[prm%sum_N_sl,10])
! ensure positive densities (not for imm, they have a sign) ! ensure positive densities (not for imm, they have a sign)
getRho0(:,mob) = max(getRho0(:,mob),0.0_pReal) rho0(:,mob) = max(rho0(:,mob),0.0_pReal)
getRho0(:,dip) = max(getRho0(:,dip),0.0_pReal) rho0(:,dip) = max(rho0(:,dip),0.0_pReal)
where (abs(getRho0) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) & where (abs(rho0) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
getRho0 = 0.0_pReal rho0 = 0.0_pReal
end associate end associate

2
src/phase_mechanical_plastic_phenopowerlaw.f90
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@ -265,8 +265,6 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal) plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma' if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
end associate end associate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

12
src/rotations.f90
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@ -178,8 +178,7 @@ subroutine fromQuaternion(self,qu)
class(rotation), intent(out) :: self class(rotation), intent(out) :: self
real(pReal), dimension(4), intent(in) :: qu real(pReal), dimension(4), intent(in) :: qu
if (dNeq(norm2(qu),1.0_pReal)) & if (dNeq(norm2(qu),1.0_pReal,1.0e-8_pReal)) call IO_error(402,ext_msg='fromQuaternion')
call IO_error(402,ext_msg='fromQuaternion')
self%q = qu self%q = qu
@ -639,7 +638,7 @@ function om2ax(om) result(ax)
else else
call dgeev('N','V',3,om_,3,Wr,Wi,devNull,3,VR,3,work,size(work,1),ierr) call dgeev('N','V',3,om_,3,Wr,Wi,devNull,3,VR,3,work,size(work,1),ierr)
if (ierr /= 0) error stop 'LAPACK error' if (ierr /= 0) error stop 'LAPACK error'
#if defined(__GFORTRAN__) && __GNUC__<9 || defined(__INTEL_COMPILER) && INTEL_COMPILER<1800 || defined(__PGI) #if defined(__GFORTRAN__) && __GNUC__<9
i = maxloc(merge(1,0,cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal)),dim=1) i = maxloc(merge(1,0,cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal)),dim=1)
#else #else
i = findloc(cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal),.true.,dim=1) !find eigenvalue (1,0) i = findloc(cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal),.true.,dim=1) !find eigenvalue (1,0)
@ -1394,7 +1393,7 @@ end function conjugate_quaternion
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Check correctness of some rotations functions. !> @brief Check correctness of some rotations functions.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine selfTest subroutine selfTest()
type(rotation) :: R type(rotation) :: R
real(pReal), dimension(4) :: qu, ax, ro real(pReal), dimension(4) :: qu, ax, ro
@ -1405,7 +1404,7 @@ subroutine selfTest
integer :: i integer :: i
do i = 1, 10 do i = 1, 20
#if defined(__GFORTRAN__) && __GNUC__<9 #if defined(__GFORTRAN__) && __GNUC__<9
if(i<7) cycle if(i<7) cycle
@ -1433,6 +1432,7 @@ subroutine selfTest
sin(2.0_pReal*PI*x(1))*A] sin(2.0_pReal*PI*x(1))*A]
if(qu(1)<0.0_pReal) qu = qu * (-1.0_pReal) if(qu(1)<0.0_pReal) qu = qu * (-1.0_pReal)
endif endif
if(.not. quaternion_equal(om2qu(qu2om(qu)),qu)) error stop 'om2qu/qu2om' if(.not. quaternion_equal(om2qu(qu2om(qu)),qu)) error stop 'om2qu/qu2om'
if(.not. quaternion_equal(eu2qu(qu2eu(qu)),qu)) error stop 'eu2qu/qu2eu' if(.not. quaternion_equal(eu2qu(qu2eu(qu)),qu)) error stop 'eu2qu/qu2eu'
if(.not. quaternion_equal(ax2qu(qu2ax(qu)),qu)) error stop 'ax2qu/qu2ax' if(.not. quaternion_equal(ax2qu(qu2ax(qu)),qu)) error stop 'ax2qu/qu2ax'
@ -1479,6 +1479,8 @@ subroutine selfTest
if(all(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) & if(all(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) &
error stop 'rotTensor4' error stop 'rotTensor4'
call R%fromQuaternion(qu * (1.0_pReal + merge(+5.e-9_pReal,-5.e-9_pReal, mod(i,2) == 0))) ! allow reasonable tolerance for ASCII/YAML
enddo enddo
contains contains