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Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development

This commit is contained in:
Aritra Chakraborty 2016-05-11 14:53:21 -04:00
parent 739fc0f9ad 7ea5ce73ae
commit 4a273f9cb3
207 changed files with 188973 additions and 193107 deletions
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10
.gitattributes vendored Normal file
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@ -0,0 +1,10 @@
# from https://help.github.com/articles/dealing-with-line-endings/
#
# always use LF, even if the files are edited on windows, they need to be compiled/used on unix
* text eol=lf
installation/mods_Abaqus/abaqus_v6_windows.env eol=crlf
# Denote all files that are truly binary and should not be modified.
*.png binary
*.jpg binary
*.cae binary

19
DAMASK_env.bat
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@ -1,19 +0,0 @@
:: sets up an environment for DAMASK on Windows
:: usage: call DAMASK_env.bat
@echo off
set LOCATION=%~dp0
set DAMASK_ROOT=%LOCATION%\DAMASK
set DAMASK_NUM_THREADS=2
chcp 1252
Title Düsseldorf Advanced Materials Simulation Kit - DAMASK, MPIE Düsseldorf
echo.
echo Düsseldorf Advanced Materials Simulation Kit - DAMASK
echo Max-Planck-Institut für Eisenforschung, Düsseldorf
echo http://damask.mpie.de
echo.
echo Preparing environment ...
echo DAMASK_ROOT=%DAMASK_ROOT%
echo DAMASK_NUM_THREADS=%DAMASK_NUM_THREADS%
set DAMASK_BIN=%DAMASK_ROOT%\bin
set PATH=%PATH%;%DAMASK_BIN%
set PYTHONPATH=%PYTHONPATH%;%DAMASK_ROOT%\lib

13
DAMASK_env.sh
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@ -2,7 +2,7 @@
# usage: source DAMASK_env.sh
if [ "$OSTYPE" == "linux-gnu" ] || [ "$OSTYPE" == 'linux' ]; then
DAMASK_ROOT=$(readlink -f "`dirname $BASH_SOURCE`")
DAMASK_ROOT=$(python -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" "`dirname $BASH_SOURCE`")
else
[[ "${BASH_SOURCE::1}" == "/" ]] && BASE="" || BASE="`pwd`/"
STAT=$(stat "`dirname $BASE$BASH_SOURCE`")
@ -18,11 +18,11 @@ fi
SOLVER=`which DAMASK_spectral 2>/dev/null`
if [ "x$SOLVER" == "x" ]; then
export SOLVER='Not found!'
SOLVER='Not found!'
fi
PROCESSING=`which postResults 2>/dev/null`
if [ "x$PROCESSING" == "x" ]; then
export PROCESSING='Not found!'
PROCESSING='Not found!'
fi
# according to http://software.intel.com/en-us/forums/topic/501500
@ -53,8 +53,11 @@ if [ ! -z "$PS1" ]; then
[[ "x$SOLVER" != "x" ]] && echo "Spectral Solver $SOLVER"
[[ "x$PROCESSING" != "x" ]] && echo "Post Processing $PROCESSING"
echo "Multithreading DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
[[ "x$PETSC_DIR" != "x" ]] && echo "PETSc location $PETSC_DIR" && \
[[ `readlink -f $PETSC_DIR` == $PETSC_DIR ]] || echo " ~~> "`readlink -f $PETSC_DIR`
if [ "x$PETSC_DIR" != "x" ]; then
echo "PETSc location $PETSC_DIR"
[[ `python -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" "$PETSC_DIR"` == $PETSC_DIR ]] \
|| echo " ~~> "`python -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" "$PETSC_DIR"`
fi
[[ "x$PETSC_ARCH" != "x" ]] && echo "PETSc architecture $PETSC_ARCH"
echo "MSC.Marc/Mentat $MSC_ROOT"
echo

4
DAMASK_env.zsh
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@ -51,8 +51,10 @@ if [ ! -z "$PS1" ]; then
[[ "x$SOLVER" != "x" ]] && echo "Spectral Solver $SOLVER"
[[ "x$PROCESSING" != "x" ]] && echo "Post Processing $PROCESSING"
echo "Multithreading DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
[[ "x$PETSC_DIR" != "x" ]] && echo "PETSc location $PETSC_DIR" && \
if [ "x$PETSC_DIR" != "x" ]; then
echo "PETSc location $PETSC_DIR"
[[ `readlink -f $PETSC_DIR` == $PETSC_DIR ]] || echo " ~~> "`readlink -f $PETSC_DIR`
fi
[[ "x$PETSC_ARCH" != "x" ]] && echo "PETSc architecture $PETSC_ARCH"
echo "MSC.Marc/Mentat $MSC_ROOT"
echo

2
VERSION
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@ -1 +1 @@
v2.0.0-36-g2b7524e
v2.0.0-219-g297d5ca

8
code/.gitattributes vendored Normal file
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@ -0,0 +1,8 @@
# from https://help.github.com/articles/dealing-with-line-endings/
#
# always use LF, even if the files are edited on windows, they need to be compiled/used on unix
* text eol=lf
# Denote all files that are truly binary and should not be modified.
*.png binary
*.jpg binary

2
code/.gitignore vendored
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@ -1 +1,3 @@
DAMASK_marc*.f90
quit__genmod.f90
*.marc

36
code/DAMASK_spectral.f90
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@ -13,7 +13,8 @@ program DAMASK_spectral
pInt, &
pLongInt, &
pReal, &
tol_math_check
tol_math_check, &
dNeq
use DAMASK_interface, only: &
DAMASK_interface_init, &
loadCaseFile, &
@ -59,8 +60,6 @@ program DAMASK_spectral
materialpoint_sizeResults, &
materialpoint_results, &
materialpoint_postResults
use material, only: &
thermal_type, &
damage_type, &
@ -149,7 +148,9 @@ program DAMASK_spectral
MPI_file_seek, &
MPI_file_get_position, &
MPI_file_write, &
MPI_allreduce
MPI_abort, &
MPI_allreduce, &
PETScFinalize
!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
@ -341,7 +342,7 @@ program DAMASK_spectral
reshape(spread(tol_math_check,1,9),[ 3,3]))&
.or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > &
1.0_pReal + tol_math_check) errorID = 846_pInt ! given rotation matrix contains strain
if (any(loadCases(currentLoadCase)%rotation /= math_I3)) &
if (any(dNeq(loadCases(currentLoadCase)%rotation, math_I3))) &
write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
math_transpose33(loadCases(currentLoadCase)%rotation)
if (loadCases(currentLoadCase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment
@ -425,28 +426,33 @@ program DAMASK_spectral
!--------------------------------------------------------------------------------------------------
! prepare MPI parallel out (including opening of file)
allocate(outputSize(worldsize), source = 0_MPI_OFFSET_KIND)
outputSize(worldrank+1) = int(size(materialpoint_results)*pReal,MPI_OFFSET_KIND)
call MPI_allreduce(MPI_IN_PLACE,outputSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get total output size over each process
outputSize(worldrank+1) = size(materialpoint_results,kind=MPI_OFFSET_KIND)*int(pReal,MPI_OFFSET_KIND)
call MPI_allreduce(MPI_IN_PLACE,outputSize,worldsize,MPI_LONG,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get total output size over each process
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_allreduce')
call MPI_file_open(PETSC_COMM_WORLD, &
trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.spectralOut', &
MPI_MODE_WRONLY + MPI_MODE_APPEND, &
MPI_INFO_NULL, &
resUnit, &
ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_open')
call MPI_file_get_position(resUnit,fileOffset,ierr) ! get offset from header
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_get_position')
fileOffset = fileOffset + sum(outputSize(1:worldrank)) ! offset of my process in file (header + processes before me)
call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek')
if (.not. appendToOutFile) then ! if not restarting, write 0th increment
do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
outputIndex=[(i-1)*((maxByteOut/pReal)/materialpoint_sizeResults)+1, &
min(i*((maxByteOut/pReal)/materialpoint_sizeResults),size(materialpoint_results,3))]
outputIndex=int([(i-1_pInt)*((maxByteOut/pReal)/materialpoint_sizeResults)+1_pInt, &
min(i*((maxByteOut/pReal)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
[(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults]), &
(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults,&
MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
fileOffset = fileOffset + sum(outputSize) ! forward to current file position
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_write')
enddo
fileOffset = fileOffset + sum(outputSize) ! forward to current file position
if (worldrank == 0) &
write(6,'(1/,a)') ' ... writing initial configuration to file ........................'
endif
@ -645,15 +651,17 @@ program DAMASK_spectral
write(6,'(1/,a)') ' ... writing results to file ......................................'
call materialpoint_postResults()
call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek')
do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
outputIndex=[(i-1)*maxByteOut/pReal/materialpoint_sizeResults+1, &
min(i*maxByteOut/pReal/materialpoint_sizeResults,size(materialpoint_results,3))]
outputIndex=int([(i-1_pInt)*((maxByteOut/pReal)/materialpoint_sizeResults)+1_pInt, &
min(i*((maxByteOut/pReal)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
[(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults]), &
(outputIndex(2)-outputIndex(1)+1)*materialpoint_sizeResults,&
MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
fileOffset = fileOffset + sum(outputSize) ! forward to current file position
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_write')
enddo
fileOffset = fileOffset + sum(outputSize) ! forward to current file position
endif
if( loadCases(currentLoadCase)%restartFrequency > 0_pInt .and. & ! at frequency of writing restart information set restart parameter for FEsolving
mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then ! first call to CPFEM_general will write?
@ -700,7 +708,7 @@ program DAMASK_spectral
enddo
call utilities_destroy()
call PetscFinalize(ierr); CHKERRQ(ierr)
call PETScFinalize(ierr); CHKERRQ(ierr)
if (notConvergedCounter > 0_pInt) call quit(3_pInt) ! error if some are not converged
call quit(0_pInt) ! no complains ;)

545
code/IO.f90
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@ -6,10 +6,6 @@
!> @brief input/output functions, partly depending on chosen solver
!--------------------------------------------------------------------------------------------------
module IO
#ifdef HDF
use hdf5, only: &
HID_T
#endif
use prec, only: &
pInt, &
pReal
@ -18,22 +14,8 @@ module IO
private
character(len=5), parameter, public :: &
IO_EOF = '#EOF#' !< end of file string
#ifdef HDF
integer(HID_T), public, protected :: tempCoordinates, tempResults
integer(HID_T), private :: resultsFile, tempFile
integer(pInt), private :: currentInc
#endif
public :: &
#ifdef HDF
HDF5_mappingConstitutive, &
HDF5_mappingHomogenization, &
HDF5_mappingCells, &
HDF5_addGroup ,&
HDF5_forwardResults, &
HDF5_addScalarDataset, &
IO_formatIntToString ,&
#endif
IO_init, &
IO_read, &
IO_checkAndRewind, &
@ -117,9 +99,6 @@ subroutine IO_init
#include "compilation_info.f90"
endif mainProcess
#ifdef HDF
call HDF5_createJobFile
#endif
end subroutine IO_init
@ -1669,6 +1648,8 @@ subroutine IO_error(error_ID,el,ip,g,ext_msg)
msg = 'unknown filter type selected'
case (893_pInt)
msg = 'PETSc: SNES_DIVERGED_FNORM_NAN'
case (894_pInt)
msg = 'MPI error'
!-------------------------------------------------------------------------------------------------
! error messages related to parsing of Abaqus input file
@ -1942,526 +1923,4 @@ recursive function abaqus_assembleInputFile(unit1,unit2) result(createSuccess)
end function abaqus_assembleInputFile
#endif
#ifdef HDF
!--------------------------------------------------------------------------------------------------
!> @brief creates and initializes HDF5 output files
!--------------------------------------------------------------------------------------------------
subroutine HDF5_createJobFile
use hdf5
use DAMASK_interface, only: &
getSolverWorkingDirectoryName, &
getSolverJobName
implicit none
integer :: hdferr
integer(SIZE_T) :: typeSize
character(len=1024) :: path
integer(HID_T) :: prp_id
integer(SIZE_T), parameter :: increment = 104857600 ! increase temp file in memory in 100MB steps
!--------------------------------------------------------------------------------------------------
! initialize HDF5 library and check if integer and float type size match
call h5open_f(hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_createJobFile: h5open_f')
call h5tget_size_f(H5T_NATIVE_INTEGER,typeSize, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_createJobFile: h5tget_size_f (int)')
if (int(pInt,SIZE_T)/=typeSize) call IO_error(0_pInt,ext_msg='pInt does not match H5T_NATIVE_INTEGER')
call h5tget_size_f(H5T_NATIVE_DOUBLE,typeSize, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_createJobFile: h5tget_size_f (double)')
if (int(pReal,SIZE_T)/=typeSize) call IO_error(0_pInt,ext_msg='pReal does not match H5T_NATIVE_DOUBLE')
!--------------------------------------------------------------------------------------------------
! open file
path = trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.'//'DAMASKout'
call h5fcreate_f(path,H5F_ACC_TRUNC_F,resultsFile,hdferr)
if (hdferr < 0) call IO_error(100_pInt,ext_msg=path)
call HDF5_addStringAttribute(resultsFile,'createdBy','$Id$')
!--------------------------------------------------------------------------------------------------
! open temp file
path = trim(getSolverWorkingDirectoryName())//trim(getSolverJobName())//'.'//'DAMASKoutTemp'
call h5pcreate_f(H5P_FILE_ACCESS_F, prp_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_createJobFile: h5pcreate_f')
call h5pset_fapl_core_f(prp_id, increment, .false., hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_createJobFile: h5pset_fapl_core_f')
call h5fcreate_f(path,H5F_ACC_TRUNC_F,tempFile,hdferr)
if (hdferr < 0) call IO_error(100_pInt,ext_msg=path)
!--------------------------------------------------------------------------------------------------
! create mapping groups in out file
call HDF5_closeGroup(HDF5_addGroup("mapping"))
call HDF5_closeGroup(HDF5_addGroup("results"))
call HDF5_closeGroup(HDF5_addGroup("coordinates"))
!--------------------------------------------------------------------------------------------------
! create results group in temp file
tempResults = HDF5_addGroup("results",tempFile)
tempCoordinates = HDF5_addGroup("coordinates",tempFile)
end subroutine HDF5_createJobFile
!--------------------------------------------------------------------------------------------------
!> @brief creates and initializes HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine HDF5_closeJobFile()
use hdf5
implicit none
integer :: hdferr
call h5fclose_f(resultsFile,hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_closeJobFile: h5fclose_f')
end subroutine HDF5_closeJobFile
!--------------------------------------------------------------------------------------------------
!> @brief adds a new group to the results file, or if loc is present at the given location
!--------------------------------------------------------------------------------------------------
integer(HID_T) function HDF5_addGroup(path,loc)
use hdf5
implicit none
character(len=*), intent(in) :: path
integer(HID_T), intent(in),optional :: loc
integer :: hdferr
if (present(loc)) then
call h5gcreate_f(loc, trim(path), HDF5_addGroup, hdferr)
else
call h5gcreate_f(resultsFile, trim(path), HDF5_addGroup, hdferr)
endif
if (hdferr < 0) call IO_error(1_pInt,ext_msg = 'HDF5_addGroup: h5gcreate_f ('//trim(path)//' )')
end function HDF5_addGroup
!--------------------------------------------------------------------------------------------------
!> @brief adds a new group to the results file
!--------------------------------------------------------------------------------------------------
integer(HID_T) function HDF5_openGroup(path)
use hdf5
implicit none
character(len=*), intent(in) :: path
integer :: hdferr
call h5gopen_f(resultsFile, trim(path), HDF5_openGroup, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg = 'HDF5_openGroup: h5gopen_f ('//trim(path)//' )')
end function HDF5_openGroup
!--------------------------------------------------------------------------------------------------
!> @brief closes a group
!--------------------------------------------------------------------------------------------------
subroutine HDF5_closeGroup(ID)
use hdf5
implicit none
integer(HID_T), intent(in) :: ID
integer :: hdferr
call h5gclose_f(ID, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg = 'HDF5_closeGroup: h5gclose_f')
end subroutine HDF5_closeGroup
!--------------------------------------------------------------------------------------------------
!> @brief adds a new group to the results file
!--------------------------------------------------------------------------------------------------
subroutine HDF5_addStringAttribute(entity,attrLabel,attrValue)
use hdf5
implicit none
integer(HID_T), intent(in) :: entity
character(len=*), intent(in) :: attrLabel, attrValue
integer :: hdferr
integer(HID_T) :: attr_id, space_id, type_id
call h5screate_f(H5S_SCALAR_F,space_id,hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_addStringAttribute: h5screate_f')
call h5tcopy_f(H5T_NATIVE_CHARACTER, type_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_addStringAttribute: h5tcopy_f')
call h5tset_size_f(type_id, int(len(trim(attrValue)),HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_addStringAttribute: h5tset_size_f')
call h5acreate_f(entity, trim(attrLabel),type_id,space_id,attr_id,hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_addStringAttribute: h5acreate_f')
call h5awrite_f(attr_id, type_id, trim(attrValue), int([1],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_addStringAttribute: h5awrite_f')
call h5aclose_f(attr_id,hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_addStringAttribute: h5aclose_f')
call h5sclose_f(space_id,hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_addStringAttribute: h5sclose_f')
end subroutine HDF5_addStringAttribute
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine HDF5_mappingConstitutive(mapping)
use hdf5
implicit none
integer(pInt), intent(in), dimension(:,:,:) :: mapping
integer :: hdferr, NmatPoints,Nconstituents
integer(HID_T) :: mapping_id, dtype_id, dset_id, space_id,instance_id,position_id
Nconstituents=size(mapping,1)
NmatPoints=size(mapping,2)
mapping_ID = HDF5_openGroup("mapping")
!--------------------------------------------------------------------------------------------------
! create dataspace
call h5screate_simple_f(2, int([Nconstituents,NmatPoints],HSIZE_T), space_id, hdferr, &
int([Nconstituents,NmatPoints],HSIZE_T))
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive')
!--------------------------------------------------------------------------------------------------
! compound type
call h5tcreate_f(H5T_COMPOUND_F, 6_SIZE_T, dtype_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tcreate_f dtype_id')
call h5tinsert_f(dtype_id, "Constitutive Instance", 0_SIZE_T, H5T_STD_U16LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tinsert_f 0')
call h5tinsert_f(dtype_id, "Position in Instance Results", 2_SIZE_T, H5T_STD_U32LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tinsert_f 2')
!--------------------------------------------------------------------------------------------------
! create Dataset
call h5dcreate_f(mapping_id, "Constitutive", dtype_id, space_id, dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive')
!--------------------------------------------------------------------------------------------------
! Create memory types (one compound datatype for each member)
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), instance_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tcreate_f instance_id')
call h5tinsert_f(instance_id, "Constitutive Instance", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tinsert_f instance_id')
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), position_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tcreate_f position_id')
call h5tinsert_f(position_id, "Position in Instance Results", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tinsert_f position_id')
!--------------------------------------------------------------------------------------------------
! write data by fields in the datatype. Fields order is not important.
call h5dwrite_f(dset_id, position_id, mapping(1:Nconstituents,1:NmatPoints,1), &
int([Nconstituents, NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5dwrite_f position_id')
call h5dwrite_f(dset_id, instance_id, mapping(1:Nconstituents,1:NmatPoints,2), &
int([Nconstituents, NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5dwrite_f instance_id')
!--------------------------------------------------------------------------------------------------
!close types, dataspaces
call h5tclose_f(dtype_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tclose_f dtype_id')
call h5tclose_f(position_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tclose_f position_id')
call h5tclose_f(instance_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5tclose_f instance_id')
call h5dclose_f(dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5dclose_f')
call h5sclose_f(space_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5sclose_f')
call HDF5_closeGroup(mapping_ID)
end subroutine HDF5_mappingConstitutive
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine HDF5_mappingCrystallite(mapping)
use hdf5
implicit none
integer(pInt), intent(in), dimension(:,:,:) :: mapping
integer :: hdferr, NmatPoints,Nconstituents
integer(HID_T) :: mapping_id, dtype_id, dset_id, space_id,instance_id,position_id
Nconstituents=size(mapping,1)
NmatPoints=size(mapping,2)
mapping_ID = HDF5_openGroup("mapping")
!--------------------------------------------------------------------------------------------------
! create dataspace
call h5screate_simple_f(2, int([Nconstituents,NmatPoints],HSIZE_T), space_id, hdferr, &
int([Nconstituents,NmatPoints],HSIZE_T))
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite')
!--------------------------------------------------------------------------------------------------
! compound type
call h5tcreate_f(H5T_COMPOUND_F, 6_SIZE_T, dtype_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tcreate_f dtype_id')
call h5tinsert_f(dtype_id, "Crystallite Instance", 0_SIZE_T, H5T_STD_U16LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tinsert_f 0')
call h5tinsert_f(dtype_id, "Position in Instance Results", 2_SIZE_T, H5T_STD_U32LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tinsert_f 2')
!--------------------------------------------------------------------------------------------------
! create Dataset
call h5dcreate_f(mapping_id, "Crystallite", dtype_id, space_id, dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite')
!--------------------------------------------------------------------------------------------------
! Create memory types (one compound datatype for each member)
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), instance_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tcreate_f instance_id')
call h5tinsert_f(instance_id, "Crystallite Instance", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tinsert_f instance_id')
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), position_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tcreate_f position_id')
call h5tinsert_f(position_id, "Position in Instance Results", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tinsert_f position_id')
!--------------------------------------------------------------------------------------------------
! write data by fields in the datatype. Fields order is not important.
call h5dwrite_f(dset_id, position_id, mapping(1:Nconstituents,1:NmatPoints,1), &
int([Nconstituents, NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5dwrite_f position_id')
call h5dwrite_f(dset_id, instance_id, mapping(1:Nconstituents,1:NmatPoints,2), &
int([Nconstituents, NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5dwrite_f instance_id')
!--------------------------------------------------------------------------------------------------
!close types, dataspaces
call h5tclose_f(dtype_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tclose_f dtype_id')
call h5tclose_f(position_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tclose_f position_id')
call h5tclose_f(instance_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5tclose_f instance_id')
call h5dclose_f(dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5dclose_f')
call h5sclose_f(space_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCrystallite: h5sclose_f')
call HDF5_closeGroup(mapping_ID)
end subroutine HDF5_mappingCrystallite
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique mapping from spatial position to results
!--------------------------------------------------------------------------------------------------
subroutine HDF5_mappingHomogenization(mapping)
use hdf5
implicit none
integer(pInt), intent(in), dimension(:,:) :: mapping
integer :: hdferr, NmatPoints
integer(HID_T) :: mapping_id, dtype_id, dset_id, space_id,instance_id,position_id,elem_id,ip_id
NmatPoints=size(mapping,1)
mapping_ID = HDF5_openGroup("mapping")
!--------------------------------------------------------------------------------------------------
! create dataspace
call h5screate_simple_f(1, int([NmatPoints],HSIZE_T), space_id, hdferr, &
int([NmatPoints],HSIZE_T))
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization')
!--------------------------------------------------------------------------------------------------
! compound type
call h5tcreate_f(H5T_COMPOUND_F, 11_SIZE_T, dtype_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tcreate_f dtype_id')
call h5tinsert_f(dtype_id, "Homogenization Instance", 0_SIZE_T, H5T_STD_U16LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f 0')
call h5tinsert_f(dtype_id, "Position in Instance Results", 2_SIZE_T, H5T_STD_U32LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f 2')
call h5tinsert_f(dtype_id, "Element Number", 6_SIZE_T, H5T_STD_U32LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f 6')
call h5tinsert_f(dtype_id, "Material Point Number", 10_SIZE_T, H5T_STD_U8LE, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f 10')
!--------------------------------------------------------------------------------------------------
! create Dataset
call h5dcreate_f(mapping_id, "Homogenization", dtype_id, space_id, dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization')
!--------------------------------------------------------------------------------------------------
! Create memory types (one compound datatype for each member)
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), instance_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tcreate_f instance_id')
call h5tinsert_f(instance_id, "Homogenization Instance", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f instance_id')
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), position_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tcreate_f position_id')
call h5tinsert_f(position_id, "Position in Instance Results", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f position_id')
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), elem_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tcreate_f elem_id')
call h5tinsert_f(elem_id, "Element Number", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f elem_id')
call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), ip_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tcreate_f ip_id')
call h5tinsert_f(ip_id, "Material Point Number", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tinsert_f ip_id')
!--------------------------------------------------------------------------------------------------
! write data by fields in the datatype. Fields order is not important.
call h5dwrite_f(dset_id, position_id, mapping(1:NmatPoints,1), &
int([NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5dwrite_f position_id')
call h5dwrite_f(dset_id, instance_id, mapping(1:NmatPoints,2), &
int([NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5dwrite_f position_id')
call h5dwrite_f(dset_id, elem_id, mapping(1:NmatPoints,3), &
int([NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5dwrite_f elem_id')
call h5dwrite_f(dset_id, ip_id, mapping(1:NmatPoints,4), &
int([NmatPoints],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5dwrite_f ip_id')
!--------------------------------------------------------------------------------------------------
!close types, dataspaces
call h5tclose_f(dtype_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tclose_f dtype_id')
call h5tclose_f(position_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tclose_f position_id')
call h5tclose_f(instance_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tclose_f instance_id')
call h5tclose_f(ip_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tclose_f ip_id')
call h5tclose_f(elem_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5tclose_f elem_id')
call h5dclose_f(dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5dclose_f')
call h5sclose_f(space_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingHomogenization: h5sclose_f')
call HDF5_closeGroup(mapping_ID)
end subroutine HDF5_mappingHomogenization
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique cell to node mapping
!--------------------------------------------------------------------------------------------------
subroutine HDF5_mappingCells(mapping)
use hdf5
implicit none
integer(pInt), intent(in), dimension(:) :: mapping
integer :: hdferr, Nnodes
integer(HID_T) :: mapping_id, dset_id, space_id
Nnodes=size(mapping)
mapping_ID = HDF5_openGroup("mapping")
!--------------------------------------------------------------------------------------------------
! create dataspace
call h5screate_simple_f(1, int([Nnodes],HSIZE_T), space_id, hdferr, &
int([Nnodes],HSIZE_T))
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCells: h5screate_simple_f')
!--------------------------------------------------------------------------------------------------
! create Dataset
call h5dcreate_f(mapping_id, "Cell",H5T_NATIVE_INTEGER, space_id, dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCells')
!--------------------------------------------------------------------------------------------------
! write data by fields in the datatype. Fields order is not important.
call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, mapping, int([Nnodes],HSIZE_T), hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingCells: h5dwrite_f instance_id')
!--------------------------------------------------------------------------------------------------
!close types, dataspaces
call h5dclose_f(dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5dclose_f')
call h5sclose_f(space_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='IO_mappingConstitutive: h5sclose_f')
call HDF5_closeGroup(mapping_ID)
end subroutine HDF5_mappingCells
!--------------------------------------------------------------------------------------------------
!> @brief creates a new scalar dataset in the given group location
!--------------------------------------------------------------------------------------------------
subroutine HDF5_addScalarDataset(group,nnodes,label,SIunit)
use hdf5
implicit none
integer(HID_T), intent(in) :: group
integer(pInt), intent(in) :: nnodes
character(len=*), intent(in) :: SIunit,label
integer :: hdferr
integer(HID_T) :: dset_id, space_id
!--------------------------------------------------------------------------------------------------
! create dataspace
call h5screate_simple_f(1, int([Nnodes],HSIZE_T), space_id, hdferr, &
int([Nnodes],HSIZE_T))
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addScalarDataset: h5screate_simple_f')
!--------------------------------------------------------------------------------------------------
! create Dataset
call h5dcreate_f(group, trim(label),H5T_NATIVE_DOUBLE, space_id, dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addScalarDataset: h5dcreate_f')
call HDF5_addStringAttribute(dset_id,'unit',trim(SIunit))
!--------------------------------------------------------------------------------------------------
!close types, dataspaces
call h5dclose_f(dset_id, hdferr)
if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addScalarDataset: h5dclose_f')
call h5sclose_f(space_id, hdferr)
end subroutine HDF5_addScalarDataset
!--------------------------------------------------------------------------------------------------
!> @brief returns nicely formatted string of integer value
!--------------------------------------------------------------------------------------------------
function IO_formatIntToString(myInt)
implicit none
integer(pInt), intent(in) :: myInt
character(len=1_pInt + int(log10(real(myInt)),pInt)) :: IO_formatIntToString
write(IO_formatIntToString,'('//IO_intOut(myInt)//')') myInt
end function
!--------------------------------------------------------------------------------------------------
!> @brief copies the current temp results to the actual results file
!--------------------------------------------------------------------------------------------------
subroutine HDF5_forwardResults
use hdf5
implicit none
integer :: hdferr
integer(HID_T) :: new_loc_id
new_loc_id = HDF5_openGroup("results")
currentInc = currentInc + 1_pInt
call h5ocopy_f(tempFile, 'results', new_loc_id,dst_name=IO_formatIntToString(currentInc), hdferr=hdferr)
if (hdferr < 0_pInt) call IO_error(1_pInt,ext_msg='HDF5_forwardResults: h5ocopy_f')
call HDF5_closeGroup(new_loc_id)
end subroutine HDF5_forwardResults
#endif
end module IO

5
code/Makefile
View File

@ -309,7 +309,7 @@ KINEMATICS_FILES = \
kinematics_vacancy_strain.o kinematics_hydrogen_strain.o
PLASTIC_FILES = \
plastic_dislotwin.o plastic_disloUCLA.o plastic_isotropic.o plastic_j2.o \
plastic_dislotwin.o plastic_disloUCLA.o plastic_isotropic.o \
plastic_phenopowerlaw.o plastic_titanmod.o plastic_nonlocal.o plastic_none.o \
plastic_phenoplus.o
@ -579,9 +579,6 @@ plastic_phenoplus.o: plastic_phenoplus.f90 \
plastic_isotropic.o: plastic_isotropic.f90 \
lattice.o
plastic_j2.o: plastic_j2.f90 \
lattice.o
plastic_none.o: plastic_none.f90 \
lattice.o
ifeq "$(F90)" "gfortran"

1
code/commercialFEM_fileList.f90
View File

@ -28,7 +28,6 @@
#include "kinematics_hydrogen_strain.f90"
#include "plastic_none.f90"
#include "plastic_isotropic.f90"
#include "plastic_j2.f90"
#include "plastic_phenopowerlaw.f90"
#include "plastic_phenoplus.f90"
#include "plastic_titanmod.f90"

28
code/constitutive.f90
View File

@ -69,7 +69,6 @@ subroutine constitutive_init()
ELASTICITY_hooke_ID, &
PLASTICITY_none_ID, &
PLASTICITY_isotropic_ID, &
PLASTICITY_j2_ID, &
PLASTICITY_phenopowerlaw_ID, &
PLASTICITY_phenoplus_ID, &
PLASTICITY_dislotwin_ID, &
@ -93,7 +92,6 @@ subroutine constitutive_init()
ELASTICITY_HOOKE_label, &
PLASTICITY_NONE_label, &
PLASTICITY_ISOTROPIC_label, &
PLASTICITY_J2_label, &
PLASTICITY_PHENOPOWERLAW_label, &
PLASTICITY_PHENOPLUS_label, &
PLASTICITY_DISLOTWIN_label, &
@ -114,7 +112,6 @@ subroutine constitutive_init()
use plastic_none
use plastic_isotropic
use plastic_j2
use plastic_phenopowerlaw
use plastic_phenoplus
use plastic_dislotwin
@ -160,7 +157,6 @@ subroutine constitutive_init()
! parse plasticities from config file
if (any(phase_plasticity == PLASTICITY_NONE_ID)) call plastic_none_init
if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID)) call plastic_isotropic_init(FILEUNIT)
if (any(phase_plasticity == PLASTICITY_J2_ID)) call plastic_j2_init(FILEUNIT)
if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init(FILEUNIT)
if (any(phase_plasticity == PLASTICITY_PHENOPLUS_ID)) call plastic_phenoplus_init(FILEUNIT)
if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID)) call plastic_dislotwin_init(FILEUNIT)
@ -217,11 +213,6 @@ subroutine constitutive_init()
thisNoutput => plastic_isotropic_Noutput
thisOutput => plastic_isotropic_output
thisSize => plastic_isotropic_sizePostResult
case (PLASTICITY_J2_ID) plasticityType
outputName = PLASTICITY_J2_label
thisNoutput => plastic_j2_Noutput
thisOutput => plastic_j2_output
thisSize => plastic_j2_sizePostResult
case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
outputName = PLASTICITY_PHENOPOWERLAW_label
thisNoutput => plastic_phenopowerlaw_Noutput
@ -408,8 +399,6 @@ function constitutive_homogenizedC(ipc,ip,el)
plastic_titanmod_homogenizedC
use plastic_dislotwin, only: &
plastic_dislotwin_homogenizedC
use plastic_disloucla, only: &
plastic_disloucla_homogenizedC
use lattice, only: &
lattice_C66
@ -423,8 +412,6 @@ function constitutive_homogenizedC(ipc,ip,el)
plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
case (PLASTICITY_DISLOTWIN_ID) plasticityType
constitutive_homogenizedC = plastic_dislotwin_homogenizedC(ipc,ip,el)
case (PLASTICITY_DISLOUCLA_ID) plasticityType
constitutive_homogenizedC = plastic_disloucla_homogenizedC(ipc,ip,el)
case (PLASTICITY_TITANMOD_ID) plasticityType
constitutive_homogenizedC = plastic_titanmod_homogenizedC (ipc,ip,el)
case default plasticityType
@ -513,7 +500,6 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
thermalMapping, &
PLASTICITY_NONE_ID, &
PLASTICITY_ISOTROPIC_ID, &
PLASTICITY_J2_ID, &
PLASTICITY_PHENOPOWERLAW_ID, &
PLASTICITY_PHENOPLUS_ID, &
PLASTICITY_DISLOTWIN_ID, &
@ -522,8 +508,6 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
PLASTICITY_NONLOCAL_ID
use plastic_isotropic, only: &
plastic_isotropic_LpAndItsTangent
use plastic_j2, only: &
plastic_j2_LpAndItsTangent
use plastic_phenopowerlaw, only: &
plastic_phenopowerlaw_LpAndItsTangent
use plastic_phenoplus, only: &
@ -574,8 +558,6 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
dLp_dMstar = 0.0_pReal
case (PLASTICITY_ISOTROPIC_ID) plasticityType
call plastic_isotropic_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
case (PLASTICITY_J2_ID) plasticityType
call plastic_j2_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
call plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
case (PLASTICITY_PHENOPLUS_ID) plasticityType
@ -903,7 +885,6 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
homogenization_maxNgrains, &
PLASTICITY_none_ID, &
PLASTICITY_isotropic_ID, &
PLASTICITY_j2_ID, &
PLASTICITY_phenopowerlaw_ID, &
PLASTICITY_phenoplus_ID, &
PLASTICITY_dislotwin_ID, &
@ -916,8 +897,6 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
SOURCE_thermal_externalheat_ID
use plastic_isotropic, only: &
plastic_isotropic_dotState
use plastic_j2, only: &
plastic_j2_dotState
use plastic_phenopowerlaw, only: &
plastic_phenopowerlaw_dotState
use plastic_phenoplus, only: &
@ -971,8 +950,6 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
case (PLASTICITY_ISOTROPIC_ID) plasticityType
call plastic_isotropic_dotState (Tstar_v,ipc,ip,el)
case (PLASTICITY_J2_ID) plasticityType
call plastic_j2_dotState (Tstar_v,ipc,ip,el)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
call plastic_phenopowerlaw_dotState(Tstar_v,ipc,ip,el)
case (PLASTICITY_PHENOPLUS_ID) plasticityType
@ -1117,7 +1094,6 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
homogenization_maxNgrains, &
PLASTICITY_NONE_ID, &
PLASTICITY_ISOTROPIC_ID, &
PLASTICITY_J2_ID, &
PLASTICITY_PHENOPOWERLAW_ID, &
PLASTICITY_PHENOPLUS_ID, &
PLASTICITY_DISLOTWIN_ID, &
@ -1130,8 +1106,6 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
SOURCE_damage_anisoDuctile_ID
use plastic_isotropic, only: &
plastic_isotropic_postResults
use plastic_j2, only: &
plastic_j2_postResults
use plastic_phenopowerlaw, only: &
plastic_phenopowerlaw_postResults
use plastic_phenoplus, only: &
@ -1185,8 +1159,6 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
constitutive_postResults(startPos:endPos) = plastic_titanmod_postResults(ipc,ip,el)
case (PLASTICITY_ISOTROPIC_ID) plasticityType
constitutive_postResults(startPos:endPos) = plastic_isotropic_postResults(Tstar_v,ipc,ip,el)
case (PLASTICITY_J2_ID) plasticityType
constitutive_postResults(startPos:endPos) = plastic_j2_postResults(Tstar_v,ipc,ip,el)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
constitutive_postResults(startPos:endPos) = &
plastic_phenopowerlaw_postResults(Tstar_v,ipc,ip,el)

38
code/crystallite.f90
View File

@ -258,7 +258,8 @@ subroutine crystallite_init
allocate(crystallite_orientation(4,cMax,iMax,eMax), source=0.0_pReal)
allocate(crystallite_orientation0(4,cMax,iMax,eMax), source=0.0_pReal)
allocate(crystallite_rotation(4,cMax,iMax,eMax), source=0.0_pReal)
allocate(crystallite_disorientation(4,nMax,cMax,iMax,eMax), source=0.0_pReal)
if (any(plasticState%nonLocal)) &
allocate(crystallite_disorientation(4,nMax,cMax,iMax,eMax),source=0.0_pReal)
allocate(crystallite_localPlasticity(cMax,iMax,eMax), source=.true.)
allocate(crystallite_requested(cMax,iMax,eMax), source=.false.)
allocate(crystallite_todo(cMax,iMax,eMax), source=.false.)
@ -3569,11 +3570,7 @@ logical function crystallite_integrateStress(&
maxticks
external :: &
#if(FLOAT==8)
dgesv
#elif(FLOAT==4)
sgesv
#endif
!* be pessimistic
crystallite_integrateStress = .false.
@ -3756,11 +3753,7 @@ logical function crystallite_integrateStress(&
- math_Plain3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dT3333,dT_dFe3333),dFe_dLp3333))
dRLp_dLp2 = dRLp_dLp ! will be overwritten in first call to LAPACK routine
work = math_plain33to9(residuumLp)
#if(FLOAT==8)
call dgesv(9,1,dRLp_dLp2,9,ipiv,work,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp
#elif(FLOAT==4)
call sgesv(9,1,dRLp_dLp2,9,ipiv,work,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp
#endif
if (ierr /= 0_pInt) then
#ifndef _OPENMP
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then
@ -3849,11 +3842,7 @@ logical function crystallite_integrateStress(&
math_mul3333xx3333(dT_dFi3333, dFi_dLi3333))) &
- math_Plain3333to99(math_mul3333xx3333(dLi_dFi3333, dFi_dLi3333))
work = math_plain33to9(residuumLi)
#if(FLOAT==8)
call dgesv(9,1,dRLi_dLi,9,ipiv,work,9,ierr) ! solve dRLi/dLp * delta Li = -res for delta Li
#elif(FLOAT==4)
call sgesv(9,1,dRLi_dLi,9,ipiv,work,9,ierr) ! solve dRLi/dLp * delta Li = -res for delta Li
#endif
if (ierr /= 0_pInt) then
#ifndef _OPENMP
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) then
@ -3973,7 +3962,6 @@ subroutine crystallite_orientations
use plastic_nonlocal, only: &
plastic_nonlocal_updateCompatibility
implicit none
integer(pInt) &
c, & !< counter in integration point component loop
@ -3989,25 +3977,26 @@ subroutine crystallite_orientations
! --- CALCULATE ORIENTATION AND LATTICE ROTATION ---
!$OMP PARALLEL DO PRIVATE(orientation)
!$OMP PARALLEL DO PRIVATE(orientation)
do e = FEsolving_execElem(1),FEsolving_execElem(2)
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
do c = 1_pInt,homogenization_Ngrains(mesh_element(3,e))
! somehow this subroutine is not threadsafe, so need critical statement here; not clear, what exactly the problem is
!$OMP CRITICAL (polarDecomp)
orientation = math_RtoQ(transpose(math_rotationalPart33(crystallite_Fe(1:3,1:3,c,i,e)))) ! rotational part from polar decomposition as quaternion
!$OMP END CRITICAL (polarDecomp)
crystallite_rotation(1:4,c,i,e) = lattice_qDisorientation(crystallite_orientation0(1:4,c,i,e), & ! active rotation from ori0
!$OMP CRITICAL (polarDecomp)
orientation = math_RtoQ(transpose(math_rotationalPart33(crystallite_Fe(1:3,1:3,c,i,e))))
!$OMP END CRITICAL (polarDecomp)
crystallite_rotation(1:4,c,i,e) = lattice_qDisorientation(crystallite_orientation0(1:4,c,i,e), &! active rotation from initial
orientation) ! to current orientation (with no symmetry)
crystallite_orientation(1:4,c,i,e) = orientation
enddo; enddo; enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
! --- UPDATE SOME ADDITIONAL VARIABLES THAT ARE NEEDED FOR NONLOCAL MATERIAL ---
! --- we use crystallite_orientation from above, so need a separate loop
!$OMP PARALLEL DO PRIVATE(myPhase,neighboring_e,neighboring_i,neighboringPhase)
nonlocalPresent: if (any(plasticState%nonLocal)) then
!$OMP PARALLEL DO PRIVATE(myPhase,neighboring_e,neighboring_i,neighboringPhase)
do e = FEsolving_execElem(1),FEsolving_execElem(2)
do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)
myPhase = material_phase(1,i,e) ! get my phase (non-local models make no sense with more than one grain per material point)
@ -4026,10 +4015,10 @@ subroutine crystallite_orientations
crystallite_orientation(1:4,1,neighboring_i,neighboring_e), &
lattice_structure(myPhase)) ! calculate disorientation for given symmetry
else ! for neighbor with different phase
crystallite_disorientation(:,n,1,i,e) = [0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal] ! 180 degree rotation about 100 axis
crystallite_disorientation(:,n,1,i,e) = [0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal]! 180 degree rotation about 100 axis
endif
else ! for neighbor with local plasticity
crystallite_disorientation(:,n,1,i,e) = [-1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal] ! homomorphic identity
crystallite_disorientation(:,n,1,i,e) = [-1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal]! homomorphic identity
endif
else ! no existing neighbor
crystallite_disorientation(:,n,1,i,e) = [-1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal] ! homomorphic identity
@ -4043,7 +4032,8 @@ subroutine crystallite_orientations
endif
enddo; enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
endif nonlocalPresent
end subroutine crystallite_orientations

23
code/homogenization.f90
View File

@ -71,12 +71,6 @@ contains
!> @brief module initialization
!--------------------------------------------------------------------------------------------------
subroutine homogenization_init
#ifdef HDF
use hdf5, only: &
HID_T
use IO, only : &
HDF5_mappingHomogenization
#endif
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use math, only: &
math_I3
@ -131,12 +125,6 @@ subroutine homogenization_init
character(len=64), dimension(:,:), pointer :: thisOutput
character(len=32) :: outputName !< name of output, intermediate fix until HDF5 output is ready
logical :: knownHomogenization, knownThermal, knownDamage, knownVacancyflux, knownPorosity, knownHydrogenflux
#ifdef HDF
integer(pInt), dimension(:,:), allocatable :: mapping
integer(pInt), dimension(:), allocatable :: InstancePosition
allocate(mapping(mesh_ncpelems,4),source=0_pInt)
allocate(InstancePosition(material_Nhomogenization),source=0_pInt)
#endif
!--------------------------------------------------------------------------------------------------
@ -396,17 +384,6 @@ subroutine homogenization_init
!--------------------------------------------------------------------------------------------------
! allocate and initialize global state and postresutls variables
#ifdef HDF
elementLooping: do e = 1,mesh_NcpElems
myInstance = homogenization_typeInstance(mesh_element(3,e))
IpLooping: do i = 1,FE_Nips(FE_geomtype(mesh_element(2,e)))
InstancePosition(myInstance) = InstancePosition(myInstance)+1_pInt
mapping(e,1:4) = [instancePosition(myinstance),myinstance,e,i]
enddo IpLooping
enddo elementLooping
call HDF5_mappingHomogenization(mapping)
#endif
homogenization_maxSizePostResults = 0_pInt
thermal_maxSizePostResults = 0_pInt
damage_maxSizePostResults = 0_pInt

143
code/lattice.f90
View File

@ -17,13 +17,7 @@ module lattice
LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures
LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures
LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures
LATTICE_maxNcleavageFamily = 3_pInt, & !< max # of transformation system families over lattice structures
LATTICE_maxNslip = 52_pInt, & !< max # of slip systems over lattice structures
LATTICE_maxNtwin = 24_pInt, & !< max # of twin systems over lattice structures
LATTICE_maxNinteraction = 182_pInt, & !< max # of interaction types (in hardening matrix part)
LATTICE_maxNnonSchmid = 6_pInt, & !< max # of non schmid contributions over lattice structures
LATTICE_maxNtrans = 12_pInt, & !< max # of transformations over lattice structures
LATTICE_maxNcleavage = 9_pInt !< max # of cleavage over lattice structures
LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures
integer(pInt), allocatable, dimension(:,:), protected, public :: &
lattice_NslipSystem, & !< total # of slip systems in each family
@ -80,25 +74,25 @@ module lattice
lattice_NnonSchmid !< total # of non-Schmid contributions for each structure
!--------------------------------------------------------------------------------------------------
! fcc
! face centered cubic
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
LATTICE_fcc_NslipSystem = int([12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< total # of slip systems per family for fcc
LATTICE_fcc_NslipSystem = int([12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for fcc
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< total # of twin systems per family for fcc
LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< total # of transformation systems per family for fcc
LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< # of transformation systems per family for fcc
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< total # of cleavage systems per family for fcc
LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc
integer(pInt), parameter, private :: &
LATTICE_fcc_Nslip = 12_pInt, & ! sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc
LATTICE_fcc_Ntwin = 12_pInt, & ! sum(lattice_fcc_NtwinSystem) !< total # of twin systems for fcc
LATTICE_fcc_Nslip = 12_pInt, & !sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc
LATTICE_fcc_Ntwin = 12_pInt, & !sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc
LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc
LATTICE_fcc_Ntrans = 12_pInt, & !< total # of transformations for fcc
LATTICE_fcc_Ncleavage = 7_pInt !< total # of cleavage systems for fcc
LATTICE_fcc_Ntrans = 12_pInt, & !sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc
LATTICE_fcc_Ncleavage = 7_pInt !sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc
real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: &
LATTICE_fcc_systemSlip = reshape(real([&
@ -363,26 +357,25 @@ module lattice
],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ncleavage])
!--------------------------------------------------------------------------------------------------
! bcc
! body centered cubic
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
LATTICE_bcc_NslipSystem = int([ 12, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], pInt) !< total # of slip systems per family for bcc
LATTICE_bcc_NslipSystem = int([ 12, 12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], pInt) !< # of slip systems per family for bcc
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< total # of twin systems per family for bcc
LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_bcc_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for bcc
LATTICE_bcc_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bcc
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< total # of cleavage systems per family for bcc
LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc
integer(pInt), parameter, private :: &
LATTICE_bcc_Nslip = 24_pInt, & ! sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc
LATTICE_bcc_Ntwin = 12_pInt, & ! sum(lattice_bcc_NtwinSystem) !< total # of twin systems for bcc
LATTICE_bcc_NnonSchmid = 6_pInt, & !< # of non-Schmid contributions for bcc. 6 known non schmid contributions for BCC (A. Koester, A. Ma, A. Hartmaier 2012)
LATTICE_bcc_Ntrans = 0_pInt, & !< total # of transformations for bcc
LATTICE_bcc_Ncleavage = 9_pInt !< total # of cleavage systems for bcc
LATTICE_bcc_Nslip = 24_pInt, & !sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc
LATTICE_bcc_Ntwin = 12_pInt, & !sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc
LATTICE_bcc_NnonSchmid = 6_pInt, & !< total # of non-Schmid contributions for bcc (A. Koester, A. Ma, A. Hartmaier 2012)
LATTICE_bcc_Ntrans = 0_pInt, & !sum(lattice_bcc_NtransSystem), & !< total # of transformation systems for bcc
LATTICE_bcc_Ncleavage = 9_pInt !sum(lattice_bcc_NcleavageSystem) !< total # of cleavage systems for bcc
real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: &
LATTICE_bcc_systemSlip = reshape(real([&
@ -561,7 +554,7 @@ module lattice
],pReal),[ 3_pInt + 3_pInt,LATTICE_bcc_Ncleavage])
!--------------------------------------------------------------------------------------------------
! hex
! hexagonal
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex
@ -569,17 +562,17 @@ module lattice
lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_hex_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for hex
LATTICE_hex_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for hex
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< total # of cleavage systems per family for hex
LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex
integer(pInt), parameter , private :: &
LATTICE_hex_Nslip = 33_pInt, & ! sum(lattice_hex_NslipSystem), !< total # of slip systems for hex
LATTICE_hex_Ntwin = 24_pInt, & ! sum(lattice_hex_NtwinSystem) !< total # of twin systems for hex
LATTICE_hex_NnonSchmid = 0_pInt, & !< # of non-Schmid contributions for hex
LATTICE_hex_Ntrans = 0_pInt, & !< total # of transformations for hex
LATTICE_hex_Ncleavage = 3_pInt !< total # of transformations for hex
integer(pInt), parameter, private :: &
LATTICE_hex_Nslip = 33_pInt, & !sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex
LATTICE_hex_Ntwin = 24_pInt, & !sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex
LATTICE_hex_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for hex
LATTICE_hex_Ntrans = 0_pInt, & !sum(lattice_hex_NtransSystem), & !< total # of transformation systems for hex
LATTICE_hex_Ncleavage = 3_pInt !sum(lattice_hex_NcleavageSystem) !< total # of cleavage systems for hex
real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: &
LATTICE_hex_systemSlip = reshape(real([&
@ -842,28 +835,26 @@ module lattice
],pReal),[ 4_pInt + 4_pInt,LATTICE_hex_Ncleavage])
!--------------------------------------------------------------------------------------------------
! bct
! body centered tetragonal
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
LATTICE_bct_NslipSystem = int([2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ],pInt) !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< total # of twin systems per family for bct-example
LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for bct
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_bct_NtransSystem = int([0,0],pInt) !< total # of transformation systems per family for bct
LATTICE_bct_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bct
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< total # of cleavage systems per family for bct
LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct
integer(pInt), parameter , private :: &
LATTICE_bct_Nslip = 52_pInt, & ! sum(lattice_bct_NslipSystem), !< total # of slip systems for bct
LATTICE_bct_Ntwin = 0_pInt, & ! sum(lattice_bcc_NtwinSystem) !< total # of twin systems for bct
LATTICE_bct_NnonSchmid = 0_pInt, & !< # of non-Schmid contributions for bct
LATTICE_bct_Ntrans = 0_pInt, & !< total # of transformations for bct
LATTICE_bct_Ncleavage = 0_pInt !< total # of transformations for bct
integer(pInt), parameter, private :: &
LATTICE_bct_Nslip = 52_pInt, & !sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct
LATTICE_bct_Ntwin = 0_pInt, & !sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct
LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct
LATTICE_bct_Ntrans = 0_pInt, & !sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct
LATTICE_bct_Ncleavage = 0_pInt !sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct
real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: &
LATTICE_bct_systemSlip = reshape(real([&
@ -1006,11 +997,24 @@ module lattice
!--------------------------------------------------------------------------------------------------
! isotropic
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
LATTICE_iso_NslipSystem = int([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ],pInt) !< # of slip systems per family for iso
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_iso_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for iso
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< total # of cleavage systems per family for isotropic
LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for iso
integer(pInt), parameter, private :: &
LATTICE_iso_Ncleavage = 3_pInt !< total # of cleavage systems for bcc
LATTICE_iso_Nslip = 0_pInt, & !sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso
LATTICE_iso_Ntwin = 0_pInt, & !sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso
LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso
LATTICE_iso_Ntrans = 0_pInt, & !sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso
LATTICE_iso_Ncleavage = 3_pInt !sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso
real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: &
LATTICE_iso_systemCleavage = reshape(real([&
@ -1022,11 +1026,24 @@ module lattice
!--------------------------------------------------------------------------------------------------
! orthorhombic
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
LATTICE_ortho_NslipSystem = int([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ],pInt) !< # of slip systems per family for ortho
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_ortho_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for ortho
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< total # of cleavage systems per family for orthotropic
LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho
integer(pInt), parameter, private :: &
LATTICE_ortho_Ncleavage = 3_pInt !< total # of cleavage systems for bcc
LATTICE_ortho_Nslip = 0_pInt, & !sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho
LATTICE_ortho_Ntwin = 0_pInt, & !sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho
LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho
LATTICE_ortho_Ntrans = 0_pInt, & !sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho
LATTICE_ortho_Ncleavage = 3_pInt !sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho
real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: &
LATTICE_ortho_systemCleavage = reshape(real([&
@ -1036,6 +1053,26 @@ module lattice
1, 0, 0, 0, 0, 1 &
],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage])
integer(pInt), parameter, public :: &
LATTICE_maxNslip = 52_pInt, &
!LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,\
! LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures
LATTICE_maxNtwin = 24_pInt, &
!LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin,\
! LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures
LATTICE_maxNnonSchmid = 6_pInt, &
!LATTICE_maxNtwin = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid,\
! LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid,\
! LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures
LATTICE_maxNtrans = 12_pInt, &
!LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans,\
! LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]),&!< max # of transformation systems over lattice structures
LATTICE_maxNcleavage = 9_pInt, &
!LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage,\
! LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage,\
! LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) !< max # of cleavage systems over lattice structures
LATTICE_maxNinteraction = 182_pInt !< max # of interaction types (in hardening matrix part)
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66, lattice_trans_C66
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
@ -1253,7 +1290,7 @@ subroutine lattice_init
endif mainProcess
!--------------------------------------------------------------------------------------------------
! consistency checks
! consistency checks (required since ifort 15.0 does not support sum/maxval in parameter definition)
if (LATTICE_maxNslip /= maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,LATTICE_bct_Nslip])) &
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNslip')

27
code/material.f90
View File

@ -24,7 +24,6 @@ module material
ELASTICITY_hooke_label = 'hooke', &
PLASTICITY_none_label = 'none', &
PLASTICITY_isotropic_label = 'isotropic', &
PLASTICITY_j2_label = 'j2', &
PLASTICITY_phenopowerlaw_label = 'phenopowerlaw', &
PLASTICITY_phenoplus_label = 'phenoplus', &
PLASTICITY_dislotwin_label = 'dislotwin', &
@ -74,7 +73,6 @@ module material
enumerator :: PLASTICITY_undefined_ID, &
PLASTICITY_none_ID, &
PLASTICITY_isotropic_ID, &
PLASTICITY_j2_ID, &
PLASTICITY_phenopowerlaw_ID, &
PLASTICITY_phenoplus_ID, &
PLASTICITY_dislotwin_ID, &
@ -313,7 +311,6 @@ module material
ELASTICITY_hooke_ID ,&
PLASTICITY_none_ID, &
PLASTICITY_isotropic_ID, &
PLASTICITY_J2_ID, &
PLASTICITY_phenopowerlaw_ID, &
PLASTICITY_phenoplus_ID, &
PLASTICITY_dislotwin_ID, &
@ -351,9 +348,6 @@ module material
HYDROGENFLUX_cahnhilliard_ID, &
HOMOGENIZATION_none_ID, &
HOMOGENIZATION_isostrain_ID, &
#ifdef HDF
material_NconstituentsPhase, &
#endif
HOMOGENIZATION_RGC_ID
private :: &
@ -982,8 +976,6 @@ subroutine material_parsePhase(fileUnit,myPart)
phase_plasticity(section) = PLASTICITY_NONE_ID
case (PLASTICITY_ISOTROPIC_label)
phase_plasticity(section) = PLASTICITY_ISOTROPIC_ID
case (PLASTICITY_J2_label)
phase_plasticity(section) = PLASTICITY_J2_ID
case (PLASTICITY_PHENOPOWERLAW_label)
phase_plasticity(section) = PLASTICITY_PHENOPOWERLAW_ID
case (PLASTICITY_PHENOPLUS_label)
@ -1280,7 +1272,7 @@ subroutine material_populateGrains
integer(pInt) :: t,e,i,g,j,m,c,r,homog,micro,sgn,hme, myDebug, &
phaseID,textureID,dGrains,myNgrains,myNorientations,myNconstituents, &
grain,constituentGrain,ipGrain,symExtension, ip
real(pReal) :: extreme,rnd
real(pReal) :: deviation,extreme,rnd
integer(pInt), dimension (:,:), allocatable :: Nelems ! counts number of elements in homog, micro array
type(p_intvec), dimension (:,:), allocatable :: elemsOfHomogMicro ! lists element number in homog, micro array
@ -1407,8 +1399,11 @@ subroutine material_populateGrains
extreme = 0.0_pReal
t = 0_pInt
do i = 1_pInt,myNconstituents ! find largest deviator
if (real(sgn,pReal)*log(NgrainsOfConstituent(i)/myNgrains/microstructure_fraction(i,micro)) > extreme) then
extreme = real(sgn,pReal)*log(NgrainsOfConstituent(i)/myNgrains/microstructure_fraction(i,micro))
deviation = real(sgn,pReal)*log( microstructure_fraction(i,micro) / &
!-------------------------------- &
(real(NgrainsOfConstituent(i),pReal)/real(myNgrains,pReal) ) )
if (deviation > extreme) then
extreme = deviation
t = i
endif
enddo
@ -1600,14 +1595,4 @@ subroutine material_populateGrains
end subroutine material_populateGrains
#ifdef HDF
integer(pInt) pure function material_NconstituentsPhase(matID)
implicit none
integer(pInt), intent(in) :: matID
material_NconstituentsPhase = count(microstructure_phase == matID)
end function
#endif
end module material

42
code/math.f90
View File

@ -186,10 +186,6 @@ module math
halton_seed_set, &
i_to_halton, &
prime
external :: &
dsyev, &
dgetrf, &
dgetri
contains
@ -811,15 +807,13 @@ function math_invSym3333(A)
integer(pInt), dimension(6) :: ipiv6
real(pReal), dimension(6,6) :: temp66_Real
real(pReal), dimension(6) :: work6
external :: &
dgetrf, &
dgetri
temp66_real = math_Mandel3333to66(A)
#if(FLOAT==8)
call dgetrf(6,6,temp66_real,6,ipiv6,ierr)
call dgetri(6,temp66_real,6,ipiv6,work6,6,ierr)
#elif(FLOAT==4)
call sgetrf(6,6,temp66_real,6,ipiv6,ierr)
call sgetri(6,temp66_real,6,ipiv6,work6,6,ierr)
#endif
if (ierr == 0_pInt) then
math_invSym3333 = math_Mandel66to3333(temp66_real)
else
@ -845,15 +839,13 @@ subroutine math_invert(myDim,A, InvA, error)
real(pReal), dimension(myDim,myDim), intent(out) :: invA
logical, intent(out) :: error
external :: &
dgetrf, &
dgetri
invA = A
#if(FLOAT==8)
call dgetrf(myDim,myDim,invA,myDim,ipiv,ierr)
call dgetri(myDim,InvA,myDim,ipiv,work,myDim,ierr)
#elif(FLOAT==4)
call sgetrf(myDim,myDim,invA,myDim,ipiv,ierr)
call sgetri(myDim,InvA,myDim,ipiv,work,myDim,ierr)
#endif
error = merge(.true.,.false., ierr /= 0_pInt) ! http://fortraninacworld.blogspot.de/2012/12/ternary-operator.html
end subroutine math_invert
@ -1656,14 +1648,14 @@ pure function math_qToAxisAngle(Q)
real(pReal) :: halfAngle, sinHalfAngle
real(pReal), dimension(4) :: math_qToAxisAngle
halfAngle = acos(max(-1.0_pReal, min(1.0_pReal, Q(1)))) ! limit to [-1,1] --> 0 to 180 deg
halfAngle = acos(math_limit(Q(1),-1.0_pReal,1.0_pReal))
sinHalfAngle = sin(halfAngle)
if (sinHalfAngle <= 1.0e-4_pReal) then ! very small rotation angle?
smallRotation: if (sinHalfAngle <= 1.0e-4_pReal) then
math_qToAxisAngle = 0.0_pReal
else
else smallRotation
math_qToAxisAngle= [ Q(2:4)/sinHalfAngle, halfAngle*2.0_pReal]
endif
endif smallRotation
end function math_qToAxisAngle
@ -1937,16 +1929,13 @@ subroutine math_eigenValuesVectorsSym(m,values,vectors,error)
real(pReal), dimension(size(m,1)), intent(out) :: values
real(pReal), dimension(size(m,1),size(m,1)), intent(out) :: vectors
logical, intent(out) :: error
integer(pInt) :: info
real(pReal), dimension((64+2)*size(m,1)) :: work ! block size of 64 taken from http://www.netlib.org/lapack/double/dsyev.f
external :: &
dsyev
vectors = m ! copy matrix to input (doubles as output) array
#if(FLOAT==8)
call dsyev('V','U',size(m,1),vectors,size(m,1),values,work,(64+2)*size(m,1),info)
#elif(FLOAT==4)
call ssyev('V','U',size(m,1),vectors,size(m,1),values,work,(64+2)*size(m,1),info)
#endif
error = (info == 0_pInt)
end subroutine math_eigenValuesVectorsSym
@ -2135,16 +2124,13 @@ function math_eigenvaluesSym(m)
real(pReal), dimension(:,:), intent(in) :: m
real(pReal), dimension(size(m,1)) :: math_eigenvaluesSym
real(pReal), dimension(size(m,1),size(m,1)) :: vectors
integer(pInt) :: info
real(pReal), dimension((64+2)*size(m,1)) :: work ! block size of 64 taken from http://www.netlib.org/lapack/double/dsyev.f
external :: &
dsyev
vectors = m ! copy matrix to input (doubles as output) array
#if(FLOAT==8)
call dsyev('N','U',size(m,1),vectors,size(m,1),math_eigenvaluesSym,work,(64+2)*size(m,1),info)
#elif(FLOAT==4)
call ssyev('N','U',size(m,1),vectors,size(m,1),math_eigenvaluesSym,work,(64+2)*size(m,1),info)
#endif
if (info /= 0_pInt) math_eigenvaluesSym = DAMASK_NaN
end function math_eigenvaluesSym

16
code/mesh.f90
View File

@ -4525,17 +4525,9 @@ subroutine mesh_write_cellGeom
VTK_geo, &
VTK_con, &
VTK_end
#ifdef HDF
use IO, only: &
HDF5_mappingCells
#endif
implicit none
integer(I4P), dimension(1:mesh_Ncells) :: celltype
integer(I4P), dimension(mesh_Ncells*(1_pInt+FE_maxNcellnodesPerCell)) :: cellconnection
#ifdef HDF
integer(pInt), dimension(mesh_Ncells*FE_maxNcellnodesPerCell) :: cellconnectionHDF5
integer(pInt) :: j2=0_pInt
#endif
integer(I4P):: error
integer(I4P):: g, c, e, CellID, i, j
@ -4550,16 +4542,8 @@ subroutine mesh_write_cellGeom
cellconnection(j+1_pInt:j+FE_NcellnodesPerCell(c)+1_pInt) &
= [FE_NcellnodesPerCell(c),mesh_cell(1:FE_NcellnodesPerCell(c),i,e)-1_pInt] ! number of cellnodes per cell & list of global cellnode IDs belnging to this cell (cellnode counting starts at 0)
j = j + FE_NcellnodesPerCell(c) + 1_pInt
#ifdef HDF
cellconnectionHDF5(j2+1_pInt:j2+FE_NcellnodesPerCell(c)) &
= mesh_cell(1:FE_NcellnodesPerCell(c),i,e)-1_pInt
j2=j2 + FE_ncellnodesPerCell(c)
#endif
enddo
enddo
#ifdef HDF
call HDF5_mappingCells(cellconnectionHDF5(1:j2))
#endif
error=VTK_ini(output_format = 'ASCII', &
title=trim(getSolverJobName())//' cell mesh', &

737
code/plastic_disloUCLA.f90
View File

File diff suppressed because it is too large Load Diff

78
code/plastic_isotropic.f90
View File

@ -7,14 +7,10 @@
!! untextured polycrystal
!--------------------------------------------------------------------------------------------------
module plastic_isotropic
#ifdef HDF
use hdf5, only: &
HID_T
#endif
use prec, only: &
pReal,&
pInt
pInt, &
DAMASK_NaN
implicit none
private
@ -40,22 +36,22 @@ module plastic_isotropic
integer(kind(undefined_ID)), allocatable, dimension(:) :: &
outputID
real(pReal) :: &
fTaylor, &
tau0, &
gdot0, &
n, &
h0, &
h0_slopeLnRate, &
tausat, &
a, &
aTolFlowstress, &
aTolShear , &
tausat_SinhFitA, &
tausat_SinhFitB, &
tausat_SinhFitC, &
tausat_SinhFitD
fTaylor = DAMASK_NaN, &
tau0 = DAMASK_NaN, &
gdot0 = DAMASK_NaN, &
n = DAMASK_NaN, &
h0 = DAMASK_NaN, &
h0_slopeLnRate = 0.0_pReal, &
tausat = DAMASK_NaN, &
a = DAMASK_NaN, &
aTolFlowstress = 1.0_pReal, &
aTolShear = 1.0e-6_pReal, &
tausat_SinhFitA= 0.0_pReal, &
tausat_SinhFitB= 0.0_pReal, &
tausat_SinhFitC= 0.0_pReal, &
tausat_SinhFitD= 0.0_pReal
logical :: &
dilatation
dilatation = .false.
end type
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
@ -143,9 +139,10 @@ subroutine plastic_isotropic_init(fileUnit)
sizeDeltaState
character(len=65536) :: &
tag = '', &
outputtag = '', &
line = '', &
extmsg = ''
character(len=64) :: &
outputtag = ''
integer(pInt) :: NipcMyPhase
mainProcess: if (worldrank == 0) then
@ -385,8 +382,7 @@ subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el)
math_mul33xx33, &
math_transpose33
use material, only: &
phaseAt, phasememberAt, &
plasticState, &
phasememberAt, &
material_phase, &
phase_plasticityInstance
@ -416,7 +412,7 @@ subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el)
k, l, m, n
of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember
instance = phase_plasticityInstance(phaseAt(ipc,ip,el)) ! "phaseAt" equivalent to "material_phase" !!
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
Tstar_dev_33 = math_deviatoric33(math_Mandel6to33(Tstar_v)) ! deviatoric part of 2nd Piola-Kirchhoff stress
squarenorm_Tstar_dev = math_mul33xx33(Tstar_dev_33,Tstar_dev_33)
@ -466,15 +462,15 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar_3333,Tstar_v,ipc,ip,e
math_spherical33, &
math_mul33xx33
use material, only: &
phaseAt, phasememberAt, &
plasticState, &
phasememberAt, &
material_phase, &
phase_plasticityInstance
implicit none
real(pReal), dimension(3,3), intent(out) :: &
Li !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: &
dLi_dTstar_3333 !< derivative of Li with respect to Tstar as 4th order tensor
real(pReal), dimension(6), intent(in) :: &
Tstar_v !< 2nd Piola Kirchhoff stress tensor in Mandel notation
integer(pInt), intent(in) :: &
@ -484,9 +480,7 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar_3333,Tstar_v,ipc,ip,e
real(pReal), dimension(3,3) :: &
Tstar_sph_33 !< sphiatoric part of the 2nd Piola Kirchhoff stress tensor as 2nd order tensor
real(pReal), dimension(3,3,3,3), intent(out) :: &
dLi_dTstar_3333 !< derivative of Li with respect to Tstar as 4th order tensor
real(pReal) :: &
real(pReal) :: &
gamma_dot, & !< strainrate
norm_Tstar_sph, & !< euclidean norm of Tstar_sph
squarenorm_Tstar_sph !< square of the euclidean norm of Tstar_sph
@ -495,17 +489,13 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar_3333,Tstar_v,ipc,ip,e
k, l, m, n
of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember
instance = phase_plasticityInstance(phaseAt(ipc,ip,el)) ! "phaseAt" equivalent to "material_phase" !!
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
Tstar_sph_33 = math_spherical33(math_Mandel6to33(Tstar_v)) ! spherical part of 2nd Piola-Kirchhoff stress
squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph_33,Tstar_sph_33)
norm_Tstar_sph = sqrt(squarenorm_Tstar_sph)
if (param(instance)%dilatation) then
if (norm_Tstar_sph <= 0.0_pReal) then ! Tstar == 0 --> both Li and dLi_dTstar are zero
Li = 0.0_pReal
dLi_dTstar_3333 = 0.0_pReal
else
if (param(instance)%dilatation .and. norm_Tstar_sph > 0.0_pReal) then ! Tstar == 0 or J2 plascitiy --> both Li and dLi_dTstar are zero
gamma_dot = param(instance)%gdot0 &
* (sqrt(1.5_pReal) * norm_Tstar_sph / param(instance)%fTaylor / state(instance)%flowstress(of) ) &
**param(instance)%n
@ -522,7 +512,9 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar_3333,Tstar_v,ipc,ip,e
dLi_dTstar_3333 = gamma_dot / param(instance)%fTaylor * &
dLi_dTstar_3333 / norm_Tstar_sph
endif
else
Li = 0.0_pReal
dLi_dTstar_3333 = 0.0_pReal
endif
end subroutine plastic_isotropic_LiAndItsTangent
@ -535,8 +527,7 @@ subroutine plastic_isotropic_dotState(Tstar_v,ipc,ip,el)
use math, only: &
math_mul6x6
use material, only: &
phaseAt, phasememberAt, &
plasticState, &
phasememberAt, &
material_phase, &
phase_plasticityInstance
@ -559,7 +550,7 @@ subroutine plastic_isotropic_dotState(Tstar_v,ipc,ip,el)
of !< shortcut notation for offset position in state array
of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember
instance = phase_plasticityInstance(phaseAt(ipc,ip,el)) ! "phaseAt" equivalent to "material_phase" !!
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
!--------------------------------------------------------------------------------------------------
! norm of (deviatoric) 2nd Piola-Kirchhoff stress
@ -615,8 +606,7 @@ function plastic_isotropic_postResults(Tstar_v,ipc,ip,el)
math_mul6x6
use material, only: &
material_phase, &
plasticState, &
phaseAt, phasememberAt, &
phasememberAt, &
phase_plasticityInstance
implicit none
@ -640,7 +630,7 @@ function plastic_isotropic_postResults(Tstar_v,ipc,ip,el)
o
of = phasememberAt(ipc,ip,el) ! phasememberAt should be tackled by material and be renamed to material_phasemember
instance = phase_plasticityInstance(phaseAt(ipc,ip,el)) ! "phaseAt" equivalent to "material_phase" !!
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
!--------------------------------------------------------------------------------------------------
! norm of (deviatoric) 2nd Piola-Kirchhoff stress

577
code/plastic_j2.f90
View File

@ -1,577 +0,0 @@
!--------------------------------------------------------------------------------------------------
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for isotropic (J2) plasticity
!> @details Isotropic (J2) Plasticity which resembles the phenopowerlaw plasticity without
!! resolving the stress on the slip systems. Will give the response of phenopowerlaw for an
!! untextured polycrystal
!--------------------------------------------------------------------------------------------------
module plastic_j2
#ifdef HDF
use hdf5, only: &
HID_T
#endif
use prec, only: &
pReal,&
pInt
implicit none
private
integer(pInt), dimension(:), allocatable, public, protected :: &
plastic_j2_sizePostResults !< cumulative size of post results
integer(pInt), dimension(:,:), allocatable, target, public :: &
plastic_j2_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
plastic_j2_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: &
plastic_j2_Noutput !< number of outputs per instance
real(pReal), dimension(:), allocatable, private :: &
plastic_j2_fTaylor, & !< Taylor factor
plastic_j2_tau0, & !< initial plastic stress
plastic_j2_gdot0, & !< reference velocity
plastic_j2_n, & !< Visco-plastic parameter
!--------------------------------------------------------------------------------------------------
! h0 as function of h0 = A + B log (gammadot)
plastic_j2_h0, &
plastic_j2_h0_slopeLnRate, &
plastic_j2_tausat, & !< final plastic stress
plastic_j2_a, &
plastic_j2_aTolResistance, &
plastic_j2_aTolShear, &
!--------------------------------------------------------------------------------------------------
! tausat += (asinh((gammadot / SinhFitA)**(1 / SinhFitD)))**(1 / SinhFitC) / (SinhFitB * (gammadot / gammadot0)**(1/n))
plastic_j2_tausat_SinhFitA, & !< fitting parameter for normalized strain rate vs. stress function
plastic_j2_tausat_SinhFitB, & !< fitting parameter for normalized strain rate vs. stress function
plastic_j2_tausat_SinhFitC, & !< fitting parameter for normalized strain rate vs. stress function
plastic_j2_tausat_SinhFitD !< fitting parameter for normalized strain rate vs. stress function
enum, bind(c)
enumerator :: undefined_ID, &
flowstress_ID, &
strainrate_ID
end enum
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
plastic_j2_outputID !< ID of each post result output
#ifdef HDF
type plastic_j2_tOutput
real(pReal), dimension(:), allocatable, private :: &
flowstress, &
strainrate
logical :: flowstressActive = .false., strainrateActive = .false. ! if we can write the output block wise, this is not needed anymore because we can do an if(allocated(xxx))
end type plastic_j2_tOutput
type(plastic_j2_tOutput), allocatable, dimension(:) :: plastic_j2_Output2
integer(HID_T), allocatable, dimension(:) :: outID
#endif
public :: &
plastic_j2_init, &
plastic_j2_LpAndItsTangent, &
plastic_j2_dotState, &
plastic_j2_postResults
contains
!--------------------------------------------------------------------------------------------------
!> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks
!--------------------------------------------------------------------------------------------------
subroutine plastic_j2_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
#ifdef HDF
use hdf5
#endif
use debug, only: &
debug_level, &
debug_constitutive, &
debug_levelBasic
use numerics, only: &
analyticJaco, &
worldrank, &
numerics_integrator
use math, only: &
math_Mandel3333to66, &
math_Voigt66to3333
use IO, only: &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_error, &
IO_timeStamp, &
#ifdef HDF
tempResults, &
HDF5_addGroup, &
HDF5_addScalarDataset,&
#endif
IO_EOF
use material, only: &
phase_plasticity, &
phase_plasticityInstance, &
phase_Noutput, &
PLASTICITY_J2_label, &
PLASTICITY_J2_ID, &
material_phase, &
plasticState, &
MATERIAL_partPhase
use lattice
implicit none
integer(pInt), intent(in) :: fileUnit
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: &
o, &
phase, &
maxNinstance, &
instance, &
mySize, &
sizeDotState, &
sizeState, &
sizeDeltaState
character(len=65536) :: &
tag = '', &
line = ''
integer(pInt) :: NofMyPhase
#ifdef HDF
character(len=5) :: &
str1
integer(HID_T) :: ID,ID2,ID4
#endif
mainProcess: if (worldrank == 0) then
write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_J2_label//' init -+>>>'
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
endif mainProcess
maxNinstance = int(count(phase_plasticity == PLASTICITY_J2_ID),pInt)
if (maxNinstance == 0_pInt) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
#ifdef HDF
allocate(plastic_j2_Output2(maxNinstance))
allocate(outID(maxNinstance))
#endif
allocate(plastic_j2_sizePostResults(maxNinstance), source=0_pInt)
allocate(plastic_j2_sizePostResult(maxval(phase_Noutput), maxNinstance),source=0_pInt)
allocate(plastic_j2_output(maxval(phase_Noutput), maxNinstance))
plastic_j2_output = ''
allocate(plastic_j2_outputID(maxval(phase_Noutput),maxNinstance), source=undefined_ID)
allocate(plastic_j2_Noutput(maxNinstance), source=0_pInt)
allocate(plastic_j2_fTaylor(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_tau0(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_gdot0(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_n(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_h0(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_h0_slopeLnRate(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_tausat(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_a(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_aTolResistance(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_aTolShear (maxNinstance), source=0.0_pReal)
allocate(plastic_j2_tausat_SinhFitA(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_tausat_SinhFitB(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_tausat_SinhFitC(maxNinstance), source=0.0_pReal)
allocate(plastic_j2_tausat_SinhFitD(maxNinstance), source=0.0_pReal)
rewind(fileUnit)
phase = 0_pInt
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase) ! wind forward to <phase>
line = IO_read(fileUnit)
enddo
parsingFile: do while (trim(line) /= IO_EOF) ! read through sections of phase part
line = IO_read(fileUnit)
if (IO_isBlank(line)) cycle ! skip empty lines
if (IO_getTag(line,'<','>') /= '') then ! stop at next part
line = IO_read(fileUnit, .true.) ! reset IO_read
exit
endif
if (IO_getTag(line,'[',']') /= '') then ! next section
phase = phase + 1_pInt ! advance section counter
if (phase_plasticity(phase) == PLASTICITY_J2_ID) then
instance = phase_plasticityInstance(phase)
#ifdef HDF
outID(instance)=HDF5_addGroup(str1,tempResults)
#endif
endif
cycle ! skip to next line
endif
if (phase > 0_pInt ) then; if (phase_plasticity(phase) == PLASTICITY_J2_ID) then ! one of my phases. Do not short-circuit here (.and. between if-statements), it's not safe in Fortran
instance = phase_plasticityInstance(phase) ! which instance of my plasticity is present phase
chunkPos = IO_stringPos(line)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key
select case(tag)
case ('(output)')
select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
case ('flowstress')
plastic_j2_Noutput(instance) = plastic_j2_Noutput(instance) + 1_pInt
plastic_j2_outputID(plastic_j2_Noutput(instance),instance) = flowstress_ID
plastic_j2_output(plastic_j2_Noutput(instance),instance) = &
IO_lc(IO_stringValue(line,chunkPos,2_pInt))
#ifdef HDF
call HDF5_addScalarDataset(outID(instance),myConstituents,'flowstress','MPa')
allocate(plastic_j2_Output2(instance)%flowstress(myConstituents))
plastic_j2_Output2(instance)%flowstressActive = .true.
#endif
case ('strainrate')
plastic_j2_Noutput(instance) = plastic_j2_Noutput(instance) + 1_pInt
plastic_j2_outputID(plastic_j2_Noutput(instance),instance) = strainrate_ID
plastic_j2_output(plastic_j2_Noutput(instance),instance) = &
IO_lc(IO_stringValue(line,chunkPos,2_pInt))
#ifdef HDF
call HDF5_addScalarDataset(outID(instance),myConstituents,'strainrate','1/s')
allocate(plastic_j2_Output2(instance)%strainrate(myConstituents))
plastic_j2_Output2(instance)%strainrateActive = .true.
#endif
case default
end select
case ('tau0')
plastic_j2_tau0(instance) = IO_floatValue(line,chunkPos,2_pInt)
if (plastic_j2_tau0(instance) < 0.0_pReal) &
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//PLASTICITY_J2_label//')')
case ('gdot0')
plastic_j2_gdot0(instance) = IO_floatValue(line,chunkPos,2_pInt)
if (plastic_j2_gdot0(instance) <= 0.0_pReal) &
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//PLASTICITY_J2_label//')')
case ('n')
plastic_j2_n(instance) = IO_floatValue(line,chunkPos,2_pInt)
if (plastic_j2_n(instance) <= 0.0_pReal) &
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//PLASTICITY_J2_label//')')
case ('h0')
plastic_j2_h0(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('h0_slope','slopelnrate')
plastic_j2_h0_slopeLnRate(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('tausat')
plastic_j2_tausat(instance) = IO_floatValue(line,chunkPos,2_pInt)
if (plastic_j2_tausat(instance) <= 0.0_pReal) &
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//PLASTICITY_J2_label//')')
case ('tausat_sinhfita')
plastic_j2_tausat_SinhFitA(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('tausat_sinhfitb')
plastic_j2_tausat_SinhFitB(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('tausat_sinhfitc')
plastic_j2_tausat_SinhFitC(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('tausat_sinhfitd')
plastic_j2_tausat_SinhFitD(instance) = IO_floatValue(line,chunkPos,2_pInt)
case ('a', 'w0')
plastic_j2_a(instance) = IO_floatValue(line,chunkPos,2_pInt)
if (plastic_j2_a(instance) <= 0.0_pReal) &
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//PLASTICITY_J2_label//')')
case ('taylorfactor')
plastic_j2_fTaylor(instance) = IO_floatValue(line,chunkPos,2_pInt)
if (plastic_j2_fTaylor(instance) <= 0.0_pReal) &
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//PLASTICITY_J2_label//')')
case ('atol_resistance')
plastic_j2_aTolResistance(instance) = IO_floatValue(line,chunkPos,2_pInt)
if (plastic_j2_aTolResistance(instance) <= 0.0_pReal) &
call IO_error(211_pInt,ext_msg=trim(tag)//' ('//PLASTICITY_J2_label//')')
case ('atol_shear')
plastic_j2_aTolShear(instance) = IO_floatValue(line,chunkPos,2_pInt)
case default
end select
endif; endif
enddo parsingFile
initializeInstances: do phase = 1_pInt, size(phase_plasticity)
myPhase: if (phase_plasticity(phase) == PLASTICITY_j2_ID) then
NofMyPhase=count(material_phase==phase)
instance = phase_plasticityInstance(phase)
!--------------------------------------------------------------------------------------------------
! sanity checks
if (plastic_j2_aTolShear(instance) <= 0.0_pReal) &
plastic_j2_aTolShear(instance) = 1.0e-6_pReal ! default absolute tolerance 1e-6
!--------------------------------------------------------------------------------------------------
! Determine size of postResults array
outputsLoop: do o = 1_pInt,plastic_j2_Noutput(instance)
select case(plastic_j2_outputID(o,instance))
case(flowstress_ID,strainrate_ID)
mySize = 1_pInt
case default
end select
outputFound: if (mySize > 0_pInt) then
plastic_j2_sizePostResult(o,instance) = mySize
plastic_j2_sizePostResults(instance) = &
plastic_j2_sizePostResults(instance) + mySize
endif outputFound
enddo outputsLoop
!--------------------------------------------------------------------------------------------------
! allocate state arrays
sizeState = 2_pInt
sizeDotState = sizeState
sizeDeltaState = 0_pInt
plasticState(phase)%sizeState = sizeState
plasticState(phase)%sizeDotState = sizeDotState
plasticState(phase)%sizeDeltaState = sizeDeltaState
plasticState(phase)%sizePostResults = plastic_j2_sizePostResults(instance)
plasticState(phase)%nSlip = 1
plasticState(phase)%nTwin = 0
plasticState(phase)%nTrans= 0
allocate(plasticState(phase)%aTolState ( sizeState))
plasticState(phase)%aTolState(1) = plastic_j2_aTolResistance(instance)
plasticState(phase)%aTolState(2) = plastic_j2_aTolShear(instance)
allocate(plasticState(phase)%state0 ( sizeState,NofMyPhase))
plasticState(phase)%state0(1,1:NofMyPhase) = plastic_j2_tau0(instance)
plasticState(phase)%state0(2,1:NofMyPhase) = 0.0_pReal
allocate(plasticState(phase)%partionedState0 ( sizeState,NofMyPhase),source=0.0_pReal)
allocate(plasticState(phase)%subState0 ( sizeState,NofMyPhase),source=0.0_pReal)
allocate(plasticState(phase)%state ( sizeState,NofMyPhase),source=0.0_pReal)
allocate(plasticState(phase)%dotState (sizeDotState,NofMyPhase),source=0.0_pReal)
allocate(plasticState(phase)%deltaState (sizeDeltaState,NofMyPhase),source=0.0_pReal)
if (.not. analyticJaco) then
allocate(plasticState(phase)%state_backup ( sizeState,NofMyPhase),source=0.0_pReal)
allocate(plasticState(phase)%dotState_backup (sizeDotState,NofMyPhase),source=0.0_pReal)
endif
if (any(numerics_integrator == 1_pInt)) then
allocate(plasticState(phase)%previousDotState (sizeDotState,NofMyPhase),source=0.0_pReal)
allocate(plasticState(phase)%previousDotState2(sizeDotState,NofMyPhase),source=0.0_pReal)
endif
if (any(numerics_integrator == 4_pInt)) &
allocate(plasticState(phase)%RK4dotState (sizeDotState,NofMyPhase),source=0.0_pReal)
if (any(numerics_integrator == 5_pInt)) &
allocate(plasticState(phase)%RKCK45dotState (6,sizeDotState,NofMyPhase),source=0.0_pReal)
plasticState(phase)%slipRate => plasticState(phase)%dotState(2:2,1:NofMyPhase)
plasticState(phase)%accumulatedSlip => plasticState(phase)%state (2:2,1:NofMyPhase)
endif myPhase
enddo initializeInstances
end subroutine plastic_j2_init
!--------------------------------------------------------------------------------------------------
!> @brief calculates plastic velocity gradient and its tangent
!--------------------------------------------------------------------------------------------------
subroutine plastic_j2_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el)
use math, only: &
math_mul6x6, &
math_Mandel6to33, &
math_Plain3333to99, &
math_deviatoric33, &
math_mul33xx33
use material, only: &
phaseAt, phasememberAt, &
plasticState, &
material_phase, &
phase_plasticityInstance
implicit none
real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient
real(pReal), dimension(9,9), intent(out) :: &
dLp_dTstar99 !< derivative of Lp with respect to 2nd Piola Kirchhoff stress
real(pReal), dimension(6), intent(in) :: &
Tstar_v !< 2nd Piola Kirchhoff stress tensor in Mandel notation
integer(pInt), intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), dimension(3,3) :: &
Tstar_dev_33 !< deviatoric part of the 2nd Piola Kirchhoff stress tensor as 2nd order tensor
real(pReal), dimension(3,3,3,3) :: &
dLp_dTstar_3333 !< derivative of Lp with respect to Tstar as 4th order tensor
real(pReal) :: &
gamma_dot, & !< strainrate
norm_Tstar_dev, & !< euclidean norm of Tstar_dev
squarenorm_Tstar_dev !< square of the euclidean norm of Tstar_dev
integer(pInt) :: &
instance, &
k, l, m, n
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
Tstar_dev_33 = math_deviatoric33(math_Mandel6to33(Tstar_v)) ! deviatoric part of 2nd Piola-Kirchhoff stress
squarenorm_Tstar_dev = math_mul33xx33(Tstar_dev_33,Tstar_dev_33)
norm_Tstar_dev = sqrt(squarenorm_Tstar_dev)
if (norm_Tstar_dev <= 0.0_pReal) then ! Tstar == 0 --> both Lp and dLp_dTstar are zero
Lp = 0.0_pReal
dLp_dTstar99 = 0.0_pReal
else
gamma_dot = plastic_j2_gdot0(instance) &
* (sqrt(1.5_pReal) * norm_Tstar_dev / (plastic_j2_fTaylor(instance) * &
plasticState(phaseAt(ipc,ip,el))%state(1,phasememberAt(ipc,ip,el)))) &
**plastic_j2_n(instance)
Lp = Tstar_dev_33/norm_Tstar_dev * gamma_dot/plastic_j2_fTaylor(instance)
!--------------------------------------------------------------------------------------------------
! Calculation of the tangent of Lp
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
dLp_dTstar_3333(k,l,m,n) = (plastic_j2_n(instance)-1.0_pReal) * &
Tstar_dev_33(k,l)*Tstar_dev_33(m,n) / squarenorm_Tstar_dev
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt) &
dLp_dTstar_3333(k,l,k,l) = dLp_dTstar_3333(k,l,k,l) + 1.0_pReal
forall (k=1_pInt:3_pInt,m=1_pInt:3_pInt) &
dLp_dTstar_3333(k,k,m,m) = dLp_dTstar_3333(k,k,m,m) - 1.0_pReal/3.0_pReal
dLp_dTstar99 = math_Plain3333to99(gamma_dot / plastic_j2_fTaylor(instance) * &
dLp_dTstar_3333 / norm_Tstar_dev)
end if
end subroutine plastic_j2_LpAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief calculates the rate of change of microstructure
!--------------------------------------------------------------------------------------------------
subroutine plastic_j2_dotState(Tstar_v,ipc,ip,el)
use math, only: &
math_mul6x6
use material, only: &
phaseAt, phasememberAt, &
plasticState, &
material_phase, &
phase_plasticityInstance
implicit none
real(pReal), dimension(6), intent(in):: &
Tstar_v !< 2nd Piola Kirchhoff stress tensor in Mandel notation
integer(pInt), intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), dimension(6) :: &
Tstar_dev_v !< deviatoric part of the 2nd Piola Kirchhoff stress tensor in Mandel notation
real(pReal) :: &
gamma_dot, & !< strainrate
hardening, & !< hardening coefficient
saturation, & !< saturation resistance
norm_Tstar_dev !< euclidean norm of Tstar_dev
integer(pInt) :: &
instance, & !< instance of my instance (unique number of my constitutive model)
of, & !< shortcut notation for offset position in state array
ph !< shortcut notation for phase ID (unique number of all phases, regardless of constitutive model)
of = phasememberAt(ipc,ip,el)
ph = phaseAt(ipc,ip,el)
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
!--------------------------------------------------------------------------------------------------
! norm of deviatoric part of 2nd Piola-Kirchhoff stress
Tstar_dev_v(1:3) = Tstar_v(1:3) - sum(Tstar_v(1:3))/3.0_pReal
Tstar_dev_v(4:6) = Tstar_v(4:6)
norm_Tstar_dev = sqrt(math_mul6x6(Tstar_dev_v,Tstar_dev_v))
!--------------------------------------------------------------------------------------------------
! strain rate
gamma_dot = plastic_j2_gdot0(instance) * ( sqrt(1.5_pReal) * norm_Tstar_dev &
/ &!-----------------------------------------------------------------------------------
(plastic_j2_fTaylor(instance)*plasticState(ph)%state(1,of)) )**plastic_j2_n(instance)
!--------------------------------------------------------------------------------------------------
! hardening coefficient
if (abs(gamma_dot) > 1e-12_pReal) then
if (abs(plastic_j2_tausat_SinhFitA(instance)) <= tiny(0.0_pReal)) then
saturation = plastic_j2_tausat(instance)
else
saturation = ( plastic_j2_tausat(instance) &
+ ( log( ( gamma_dot / plastic_j2_tausat_SinhFitA(instance)&
)**(1.0_pReal / plastic_j2_tausat_SinhFitD(instance))&
+ sqrt( ( gamma_dot / plastic_j2_tausat_SinhFitA(instance) &
)**(2.0_pReal / plastic_j2_tausat_SinhFitD(instance)) &
+ 1.0_pReal ) &
) & ! asinh(K) = ln(K + sqrt(K^2 +1))
)**(1.0_pReal / plastic_j2_tausat_SinhFitC(instance)) &
/ ( plastic_j2_tausat_SinhFitB(instance) &
* (gamma_dot / plastic_j2_gdot0(instance))**(1.0_pReal / plastic_j2_n(instance)) &
) &
)
endif
hardening = ( plastic_j2_h0(instance) + plastic_j2_h0_slopeLnRate(instance) * log(gamma_dot) ) &
* abs( 1.0_pReal - plasticState(ph)%state(1,of)/saturation )**plastic_j2_a(instance) &
* sign(1.0_pReal, 1.0_pReal - plasticState(ph)%state(1,of)/saturation)
else
hardening = 0.0_pReal
endif
plasticState(ph)%dotState(1,of) = hardening * gamma_dot
plasticState(ph)%dotState(2,of) = gamma_dot
end subroutine plastic_j2_dotState
!--------------------------------------------------------------------------------------------------
!> @brief return array of constitutive results
!--------------------------------------------------------------------------------------------------
function plastic_j2_postResults(Tstar_v,ipc,ip,el)
use math, only: &
math_mul6x6
use material, only: &
material_phase, &
plasticState, &
phaseAt, phasememberAt, &
phase_plasticityInstance
implicit none
real(pReal), dimension(6), intent(in) :: &
Tstar_v !< 2nd Piola Kirchhoff stress tensor in Mandel notation
integer(pInt), intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
real(pReal), dimension(plastic_j2_sizePostResults(phase_plasticityInstance(material_phase(ipc,ip,el)))) :: &
plastic_j2_postResults
real(pReal), dimension(6) :: &
Tstar_dev_v ! deviatoric part of the 2nd Piola Kirchhoff stress tensor in Mandel notation
real(pReal) :: &
norm_Tstar_dev ! euclidean norm of Tstar_dev
integer(pInt) :: &
instance, & !< instance of my instance (unique number of my constitutive model)
of, & !< shortcut notation for offset position in state array
ph, & !< shortcut notation for phase ID (unique number of all phases, regardless of constitutive model)
c, &
o
of = phasememberAt(ipc,ip,el)
ph = phaseAt(ipc,ip,el)
instance = phase_plasticityInstance(material_phase(ipc,ip,el))
!--------------------------------------------------------------------------------------------------
! calculate deviatoric part of 2nd Piola-Kirchhoff stress and its norm
Tstar_dev_v(1:3) = Tstar_v(1:3) - sum(Tstar_v(1:3))/3.0_pReal
Tstar_dev_v(4:6) = Tstar_v(4:6)
norm_Tstar_dev = sqrt(math_mul6x6(Tstar_dev_v,Tstar_dev_v))
c = 0_pInt
plastic_j2_postResults = 0.0_pReal
outputsLoop: do o = 1_pInt,plastic_j2_Noutput(instance)
select case(plastic_j2_outputID(o,instance))
case (flowstress_ID)
plastic_j2_postResults(c+1_pInt) = plasticState(ph)%state(1,of)
c = c + 1_pInt
case (strainrate_ID)
plastic_j2_postResults(c+1_pInt) = &
plastic_j2_gdot0(instance) * ( sqrt(1.5_pReal) * norm_Tstar_dev &
/ &!----------------------------------------------------------------------------------
(plastic_j2_fTaylor(instance) * plasticState(ph)%state(1,of)) ) ** plastic_j2_n(instance)
c = c + 1_pInt
end select
enddo outputsLoop
end function plastic_j2_postResults
end module plastic_j2

51
code/prec.f90
View File

@ -4,9 +4,9 @@
!> @author Christoph Kords, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Luv Sharma, Max-Planck-Institut für Eisenforschung GmbH
!> @brief setting precision for real and int type depending on makros "FLOAT" and "INT"
!> @brief setting precision for real and int type
!> @details setting precision for real and int type and for DAMASK_NaN. Definition is made
!! depending on makros "FLOAT" and "INT" defined during compilation
!! depending on makro "INT" defined during compilation
!! for details on NaN see https://software.intel.com/en-us/forums/topic/294680
!--------------------------------------------------------------------------------------------------
module prec
@ -18,18 +18,7 @@ module prec
implicit none
private
#if (FLOAT==4)
#if defined(Spectral) || defined(FEM)
SPECTRAL SOLVER AND OWN FEM DO NOT SUPPORT SINGLE PRECISION, STOPPING COMPILATION
#endif
integer, parameter, public :: pReal = 4 !< floating point single precition (was selected_real_kind(6,37), number with 6 significant digits, up to 1e+-37)
#ifdef __INTEL_COMPILER
real(pReal), parameter, public :: DAMASK_NaN = Z'7F800001' !< quiet NaN for single precision (from http://www.hpc.unimelb.edu.au/doc/f90lrm/dfum_035.html, copy can be found in documentation/Code/Fortran)
#endif
#ifdef __GFORTRAN__
real(pReal), parameter, public :: DAMASK_NaN = real(Z'7F800001', pReal) !< quiet NaN for single precision (from http://www.hpc.unimelb.edu.au/doc/f90lrm/dfum_035.html, copy can be found in documentation/Code/Fortran)
#endif
#elif (FLOAT==8)
#if (FLOAT==8)
integer, parameter, public :: pReal = 8 !< floating point double precision (was selected_real_kind(15,300), number with 15 significant digits, up to 1e+-300)
#ifdef __INTEL_COMPILER
real(pReal), parameter, public :: DAMASK_NaN = Z'7FF8000000000000' !< quiet NaN for double precision (from http://www.hpc.unimelb.edu.au/doc/f90lrm/dfum_035.html, copy can be found in documentation/Code/Fortran)
@ -124,7 +113,9 @@ module prec
public :: &
prec_init, &
prec_isNaN
prec_isNaN, &
dEq, &
dNeq
contains
@ -172,9 +163,9 @@ end subroutine prec_init
!--------------------------------------------------------------------------------------------------
!> @brief figures out if a floating point number is NaN
! basically just a small wrapper, because gfortran < 4.9 does not have the IEEE module
! basically just a small wrapper, because gfortran < 5.0 does not have the IEEE module
!--------------------------------------------------------------------------------------------------
logical elemental function prec_isNaN(a)
logical elemental pure function prec_isNaN(a)
implicit none
real(pReal), intent(in) :: a
@ -187,4 +178,30 @@ logical elemental function prec_isNaN(a)
#endif
end function prec_isNaN
!--------------------------------------------------------------------------------------------------
!> @brief equality comparison for double precision
! replaces "==" but for certain (relative) tolerance. Counterpart to dNeq
! http://www.cygnus-software.com/papers/comparingfloats/comparingfloats.htm
!--------------------------------------------------------------------------------------------------
logical elemental pure function dEq(a,b,tol)
real(pReal), intent(in) :: a,b
real(pReal), intent(in), optional :: tol
real(pReal), parameter :: eps = 2.2204460492503131E-16 ! DBL_EPSILON in C
dEq = merge(.True., .False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b])))
end function dEq
!--------------------------------------------------------------------------------------------------
!> @brief inequality comparison for double precision
! replaces "!=" but for certain (relative) tolerance. Counterpart to dEq
! http://www.cygnus-software.com/papers/comparingfloats/comparingfloats.htm
!--------------------------------------------------------------------------------------------------
logical elemental pure function dNeq(a,b,tol)
real(pReal), intent(in) :: a,b
real(pReal), intent(in), optional :: tol
real(pReal), parameter :: eps = 2.2204460492503131E-16 ! DBL_EPSILON in C
dNeq = merge(.False., .True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b])))
end function dNeq
end module prec

1
config/Crystallite_All.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[all]
(output) phase
(output) texture

1
config/Crystallite_None.config
View File

@ -1,2 +1 @@
### $Id$ ###
[none]

1
config/Crystallite_aLittleSomething.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[aLittleSomething]
(output) f
(output) p

1
config/Homogenization_Damage_NonLocal.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
damage nonlocal
initialDamage 1.0
(output) damage

1
config/Homogenization_HydrogenFlux_CahnHilliard.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
hydrogenflux cahnhilliard
initialHydrogenConc 0.0
(output) hydrogenconc

1
config/Homogenization_Isostrain_Parallel3.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Parallel3]
type isostrain
Ngrains 3

1
config/Homogenization_Isostrain_SX.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[SX]
type isostrain
Ngrains 1

1
config/Homogenization_Isostrain_Taylor2.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Taylor2]
type isostrain
Ngrains 2

1
config/Homogenization_None_Dummy.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[directSX]
type none

1
config/Homogenization_Porosity_PhaseField.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
porosity phasefield
(output) porosity

1
config/Homogenization_RGC_8Grains.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[8Grains]
type RGC
Ngrains 8

1
config/Homogenization_Thermal_Conduction.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
thermal conduction
initialT 300.0
(output) temperature

1
config/Homogenization_VacancyFlux_CahnHilliard.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
vacancyflux cahnhilliard
initialVacancyConc 1e-6
(output) vacancyconc

1
config/Homogenization_multiField.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[SX]
type isostrain
Ngrains 1

1
config/Kinematics_Hydrogen_Strain.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
(kinematics) vacancy_strain
vacancy_strain_coeff 0.006

1
config/Kinematics_Thermal_Expansion.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
(kinematics) thermal_expansion
thermal_expansion11 0.00231

1
config/Kinematics_Vacancy_Strain.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
(kinematics) hydrogen_strain
hydrogen_strain_coeff 0.06

1
config/Microstructure_DP_Steel.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[DP_Steel]
/elementhomogeneous/
crystallite 1

1
config/Microstructure_ElementHomogeneous.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[ElementHomogeneous]
/elementhomogeneous/ # put this flag to set ips identical in one element (something like reduced integration)
crystallite 1

1
config/Phase_Damage.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
damage_diffusion11 1.0
damage_mobility 0.001

37
config/Phase_DisloKMC_Tungsten.config
View File

@ -1,37 +0,0 @@
### $Id$ ###
[Tungsten]
elasticity hooke
plasticity dislokmc
### Material parameters ###
lattice_structure bcc
C11 523.0e9 # From Marinica et al. Journal of Physics: Condensed Matter(2013)
C12 202.0e9
C44 161.0e9
grainsize 2.0e-5 # Average grain size [m] 2.0e-5
SolidSolutionStrength 0.0 # Strength due to elements in solid solution
### Dislocation glide parameters ###
#per family
Nslip 12 0
slipburgers 2.72e-10 # Burgers vector of slip system [m]
rhoedge0 1.0e12 # Initial edge dislocation density [m/m**3]
rhoedgedip0 1.0 # Initial edged dipole dislocation density [m/m**3]
Qedge 2.725e-19 # Activation energy for dislocation glide [J]
v0 3560.3 # Initial glide velocity [m/s](kmC)
p_slip 0.16 # p-exponent in glide velocity
q_slip 1.00 # q-exponent in glide velocity
u_slip 2.47 # u-exponent of stress pre-factor (kmC)
s_slip 0.97 # self hardening in glide velocity (kmC)
tau_peierls 2.03e9 # peierls stress [Pa]
#hardening
dipoleformationfactor 0 # to have hardening due to dipole formation off
CLambdaSlip 10.0 # Adj. parameter controlling dislocation mean free path
D0 4.0e-5 # Vacancy diffusion prefactor [m**2/s]
Qsd 4.5e-19 # Activation energy for climb [J]
Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b]
Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b]
interaction_slipslip 0.2 0.11 0.19 0.15 0.11 0.17

1
config/Phase_Dislotwin_TWIP-Steel-FeMnC.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[TWIP_Steel_FeMnC]
elasticity hooke

1
config/Phase_Dislotwin_Tungsten.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Tungsten]
elasticity hooke

1
config/Phase_Hydrogen.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
hydrogenflux_diffusion11 1.0
hydrogenflux_mobility11 1.0
hydrogenVolume 1e-28

3
config/Phase_J2_AluminumIsotropic.config → config/Phase_Isotropic_AluminumIsotropic.config
View File

@ -1,9 +1,8 @@
### $Id$ ###
[Aluminum_Isotropic]
# Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
elasticity hooke
plasticity j2
plasticity isotropic
(output) flowstress
(output) strainrate

1
config/Phase_None_IsotropicVolumePreservation.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[IsotropicVolumePreservation]
elasticity hooke

1
config/Phase_None_Orthorombic.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Orthorombic]
elasticity hooke

1
config/Phase_Nonlocal_Aluminum.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Aluminum]
elasticity hooke

1
config/Phase_Phenopowerlaw_Aluminum.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Aluminum]
elasticity hooke
plasticity phenopowerlaw

1
config/Phase_Phenopowerlaw_BCC-Ferrite.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
# Tasan et.al. 2015 Acta Materalia
# Tasan et.al. 2015 International Journal of Plasticity
# Diehl et.al. 2015 Meccanica

1
config/Phase_Phenopowerlaw_BCC-Martensite.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
# Tasan et.al. 2015 Acta Materalia
# Tasan et.al. 2015 International Journal of Plasticity
# Diehl et.al. 2015 Meccanica

1
config/Phase_Phenopowerlaw_Gold.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
# parameters fitted by D. Ma to:

1
config/Phase_Phenopowerlaw_cpTi-alpha.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[cpTi-alpha]
plasticity phenopowerlaw
elasticity hooke

1
config/Phase_Phenopowerlaw_multiField.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Aluminum]
elasticity hooke
plasticity phenopowerlaw

1
config/Phase_Porosity.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
porosity_diffusion11 1.0
porosity_mobility 0.001

1
config/Phase_Thermal.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
thermal_conductivity11 237.0
specific_heat 910.0
mass_density 2700.0

1
config/Phase_Vacancy.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
vacancyflux_diffusion11 1.0
vacancyflux_mobility11 1.0
vacancyFormationEnergy 1e-19

1
config/Source_Damage_IsoBrittle.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
(source) damage_isoBrittle
isobrittle_criticalStrainEnergy 1400000.0
isobrittle_atol 0.01

1
config/Source_Thermal_Dissipation.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
(source) thermal_dissipation
dissipation_ColdWorkCoeff 0.95

1
config/Source_Vacancy_Irradiation.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
(source) vacancy_irradiation
irradiation_cascadeprobability 0.00001
irradiation_cascadevolume 1000.0

1
config/Source_Vacancy_PhenoPlasticity.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
(source) vacancy_phenoplasticity
phenoplasticity_ratecoeff 0.01

1
config/Texture_FiberExample.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[FiberExample]
axes x y -z # model coordinate x-, y-, z-axes correspond to which axes during texture measurement? this was a left handed coordinate system!
# fiber axis in spherical coordinates: alpha crystal system, beta sample system

1
config/Texture_Gauss_001.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
[001]
(gauss) phi1 0.000 Phi 0.000 phi2 0.000 scatter 0.000 fraction 1.000

1
config/Texture_Gauss_101.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
[101]
(gauss) phi1 0.000 Phi 45.000 phi2 90.000 scatter 0.000 fraction 1.000

1
config/Texture_Gauss_111.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
[111]
(gauss) phi1 0.000 Phi 54.7356 phi2 45.000 scatter 0.000 fraction 1.000

1
config/Texture_Gauss_123.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
[123]
(gauss) phi1 209.805 Phi 29.206 phi2 63.435 scatter 0.000 fraction 1.000

1
config/Texture_RandomSingleCrystals.config
View File

@ -1,3 +1,2 @@
### $Id$ ###
[RandomSingleCrystals]
(random) scatter 0.000 fraction 1.000

1
config/Texture_Rolling.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
[Rolling]
hybridIA rollingTexture.linearODF
symmetry orthotropic # or monoclinic

1
config/debug.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
### debugging parameters ###
# example:

1
config/material.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
### numerical parameters ###
# The material.config file needs to specify five parts:

1
config/numerics.config
View File

@ -1,4 +1,3 @@
### $Id$ ###
### numerical parameters ###
relevantStrain 1.0e-7 # strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)

1
examples/.gitignore vendored Normal file
View File

@ -0,0 +1 @@
postProc

4
examples/AbaqusStandard/material.config
View File

@ -1,7 +1,3 @@
#####################
# $Id$
#####################
#-------------------#
<homogenization>
#-------------------#

4
examples/MSC.Marc/material.config
View File

@ -1,7 +1,3 @@
#####################
# $Id$
#####################
#-------------------#
<homogenization>
#-------------------#

33
examples/SpectralMethod/example_postprocess.py
View File

@ -1,33 +0,0 @@
#!/usr/bin/env python
# -*- coding: UTF-8 no BOM -*-
import os
import glob
from subprocess import call
geom_name = '20grains16x16x16_tensionX'
postResults = 'postResults --cr f,p --split --separation x,y,z '+geom_name+'.spectralOut'
sts = call(postResults, shell=True)
os.chdir('./postProc/')
ascii_files = glob.glob(geom_name+'_inc*.txt')
print ascii_files
showTable = "showTable -a "
addCauchy = 'addCauchy '
addMises = 'addMises -s Cauchy '
addStrainTensors = "addStrainTensors -0 -v "
visualize3D = "3Dvisualize -s 'Mises(Cauchy)',1_p Cauchy "
postProc = [addCauchy, addMises, addStrainTensors, visualize3D]
for f in ascii_files:
print f
for p in postProc:
p = p+f
print p
sts = call(p,shell=True)

17
examples/SpectralMethod/example_run.py
View File

@ -1,17 +0,0 @@
#!/usr/bin/env python
# -*- coding: UTF-8 no BOM -*-
import sys
resolutions = [16,32,64]
resolution = resolutions[0]
try:
resolution = int(sys.argv[1])
except:
pass
if resolution not in resolutions:
resolution = resolutions[0]
from subprocess import call
call('make run%s'%('x'.join([str(resolution)]*3)), shell=True)

12
installation/compile_CoreModule.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python
#!/usr/bin/env python2
# -*- coding: UTF-8 no BOM -*-
import os,sys,glob,string,subprocess,shlex
import os,sys,glob,subprocess,shlex
from damask import Environment
from damask import version as DAMASKVERSION
@ -47,9 +47,13 @@ compileOptions = ' -DSpectral -DFLOAT=8 -DINT=4 -I%s/lib -DDAMASKVERSION=\\\\\"\
#--- this saves the path of libraries to core.so, hence it is known during runtime ----------------
if options['F90'] == 'gfortran':
LDFLAGS = '-shared -Wl,-undefined,dynamic_lookup' # solved error: Undefined symbols for architecture x86_64: "_PyArg_ParseTupleAndKeywords" as found on https://lists.macosforge.org/pipermail/macports-dev/2013-May/022735.html
# solved error: Undefined symbols for architecture x86_64: "_PyArg_ParseTupleAndKeywords"
# as found on https://lists.macosforge.org/pipermail/macports-dev/2013-May/022735.html
LDFLAGS = '-shared -Wl,-undefined,dynamic_lookup'
else:
LDFLAGS = ' -openmp -Wl' # some f2py versions/configurations compile with openMP, so linking against openMP is needed to prevent errors during loading of core module
# some f2py versions/configurations compile with openMP, so linking against openMP is needed
# to prevent errors during loading of core module
LDFLAGS = ' -openmp -Wl'
#--- run path of for fftw during runtime ----------------------------------------------------------
LDFLAGS += ',-rpath,%s/lib,-rpath,%s/lib64'%(options['FFTW_ROOT'],options['FFTW_ROOT'])

1
installation/mods_Abaqus/abaqus_v6.env
View File

@ -1,7 +1,6 @@
#
# DAMASK Abaqus Environment File
#
# $Id$
# ------------------------------------
# originally taken from Abaqus ver. 6.11.1
#

1
installation/mods_Abaqus/abaqus_v6_serial.env
View File

@ -1,7 +1,6 @@
#
# DAMASK Abaqus Environment File
#
# $Id$
# ------------------------------------
# originally taken from Abaqus ver. 6.11.1
#

2
installation/symlink_Code.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python
#!/usr/bin/env python2
# -*- coding: UTF-8 no BOM -*-
import os,sys

6
installation/symlink_Processing.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python
#!/usr/bin/env python2
# -*- coding: UTF-8 no BOM -*-
# Makes postprocessing routines acessible from everywhere.
@ -21,13 +21,13 @@ if not os.path.isdir(binDir):
#define ToDo list
processing_subDirs = ['pre','post','misc',]
processing_extensions = ['.py',]
processing_extensions = ['.py','.sh',]
for subDir in processing_subDirs:
theDir = os.path.abspath(os.path.join(baseDir,subDir))
for theFile in os.listdir(theDir):
if os.path.splitext(theFile)[1] in processing_extensions: # omit anything not fitting our script extensions (skip .py.bak, .py~, and the like)
if os.path.splitext(theFile)[1] in processing_extensions: # only consider files with proper extensions
src = os.path.abspath(os.path.join(theDir,theFile))
sym_link = os.path.abspath(os.path.join(binDir,os.path.splitext(theFile)[0]))

2
lib/damask/.gitignore vendored Normal file
View File

@ -0,0 +1,2 @@
core.so
corientation.so

77
lib/damask/asciitable.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
import os,sys
import numpy as np
@ -40,12 +39,12 @@ class ASCIItable():
self.__IO__['in'] = name
try:
self.__IO__['out'] = (open(outname,'w') if (not os.path.isfile(outname) \
or os.access( outname, os.W_OK) \
) \
and (not self.__IO__['inPlace'] \
or not os.path.isfile(name) \
or os.access( name, os.W_OK) \
self.__IO__['out'] = (open(outname,'w') if (not os.path.isfile(outname) or
os.access( outname, os.W_OK)
) and
(not self.__IO__['inPlace'] or
not os.path.isfile(name) or
os.access( name, os.W_OK)
) else None) if outname else sys.stdout
except TypeError:
self.__IO__['out'] = outname
@ -66,6 +65,24 @@ class ASCIItable():
except:
return 0.0
# ------------------------------------------------------------------
def _removeCRLF(self,
string):
try:
return string.replace('\n','').replace('\r','')
except:
return string
# ------------------------------------------------------------------
def _quote(self,
what):
"""quote empty or white space-containing output"""
import re
return '{quote}{content}{quote}'.format(
quote = ('"' if str(what)=='' or re.search(r"\s",str(what)) else ''),
content = what)
# ------------------------------------------------------------------
def close(self,
dismiss = False):
@ -128,7 +145,7 @@ class ASCIItable():
the first row or, if keyword "head[*]" is present,
the last line of the header
"""
import re
import re,shlex
try:
self.__IO__['in'].seek(0)
@ -143,7 +160,7 @@ class ASCIItable():
if self.__IO__['labeled']: # table features labels
self.info = [self.__IO__['in'].readline().strip() for i in xrange(1,int(m.group(1)))]
self.labels = self.__IO__['in'].readline().split() # store labels found in last line
self.labels = shlex.split(self.__IO__['in'].readline()) # store labels found in last line
else:
@ -179,7 +196,7 @@ class ASCIItable():
"""write current header information (info + labels)"""
head = ['{}\theader'.format(len(self.info)+self.__IO__['labeled'])] if header else []
head.append(self.info)
if self.__IO__['labeled']: head.append('\t'.join(self.labels))
if self.__IO__['labeled']: head.append('\t'.join(map(self._quote,self.labels)))
return self.output_write(head)
@ -243,9 +260,9 @@ class ASCIItable():
try:
for item in what: self.labels_append(item)
except:
self.labels += [str(what)]
self.labels += [self._removeCRLF(str(what))]
else:
self.labels += [what]
self.labels += [self._removeCRLF(what)]
self.__IO__['labeled'] = True # switch on processing (in particular writing) of labels
if reset: self.__IO__['labels'] = list(self.labels) # subsequent data_read uses current labels as data size
@ -272,7 +289,7 @@ class ASCIItable():
for label in labels:
if label is not None:
try:
idx.append(int(label)) # column given as integer number?
idx.append(int(label)-1) # column given as integer number?
except ValueError:
try:
idx.append(self.labels.index(label)) # locate string in label list
@ -283,7 +300,7 @@ class ASCIItable():
idx.append(-1) # not found...
else:
try:
idx = int(labels)
idx = int(labels)-1 # offset for python array indexing
except ValueError:
try:
idx = self.labels.index(labels)
@ -293,7 +310,7 @@ class ASCIItable():
except ValueError:
idx = None if labels is None else -1
return np.array(idx) if isinstance(idx,list) else idx
return np.array(idx) if isinstance(idx,Iterable) else idx
# ------------------------------------------------------------------
def label_dimension(self,
@ -312,7 +329,7 @@ class ASCIItable():
if label is not None:
myDim = -1
try: # column given as number?
idx = int(label)
idx = int(label)-1
myDim = 1 # if found has at least dimension 1
if self.labels[idx].startswith('1_'): # column has multidim indicator?
while idx+myDim < len(self.labels) and self.labels[idx+myDim].startswith("%i_"%(myDim+1)):
@ -331,7 +348,7 @@ class ASCIItable():
dim = -1 # assume invalid label
idx = -1
try: # column given as number?
idx = int(labels)
idx = int(labels)-1
dim = 1 # if found has at least dimension 1
if self.labels[idx].startswith('1_'): # column has multidim indicator?
while idx+dim < len(self.labels) and self.labels[idx+dim].startswith("%i_"%(dim+1)):
@ -345,7 +362,7 @@ class ASCIItable():
while idx+dim < len(self.labels) and self.labels[idx+dim].startswith("%i_"%(dim+1)):
dim += 1 # keep adding while going through object
return np.array(dim) if isinstance(dim,list) else dim
return np.array(dim) if isinstance(dim,Iterable) else dim
# ------------------------------------------------------------------
def label_indexrange(self,
@ -361,7 +378,8 @@ class ASCIItable():
start = self.label_index(labels)
dim = self.label_dimension(labels)
return map(lambda a,b: xrange(a,a+b), zip(start,dim)) if isinstance(labels, Iterable) and not isinstance(labels, str) \
return np.hstack(map(lambda c: xrange(c[0],c[0]+c[1]), zip(start,dim))) \
if isinstance(labels, Iterable) and not isinstance(labels, str) \
else xrange(start,start+dim)
# ------------------------------------------------------------------
@ -372,9 +390,9 @@ class ASCIItable():
try:
for item in what: self.info_append(item)
except:
self.info += [str(what)]
self.info += [self._removeCRLF(str(what))]
else:
self.info += [what]
self.info += [self._removeCRLF(what)]
# ------------------------------------------------------------------
def info_clear(self):
@ -402,6 +420,8 @@ class ASCIItable():
advance = True,
respectLabels = True):
"""read next line (possibly buffered) and parse it into data array"""
import shlex
self.line = self.__IO__['readBuffer'].pop(0) if len(self.__IO__['readBuffer']) > 0 \
else self.__IO__['in'].readline().strip() # take buffered content or get next data row from file
@ -411,10 +431,10 @@ class ASCIItable():
self.line = self.line.rstrip('\n')
if self.__IO__['labeled'] and respectLabels: # if table has labels
items = self.line.split()[:len(self.__IO__['labels'])] # use up to label count (from original file info)
items = shlex.split(self.line)[:len(self.__IO__['labels'])] # use up to label count (from original file info)
self.data = items if len(items) == len(self.__IO__['labels']) else [] # take entries if label count matches
else:
self.data = self.line.split() # otherwise take all
self.data = shlex.split(self.line) # otherwise take all
return self.data != []
@ -462,9 +482,9 @@ class ASCIItable():
if len(self.data) == 0: return True
if isinstance(self.data[0],list):
return self.output_write([delimiter.join(map(str,items)) for items in self.data])
return self.output_write([delimiter.join(map(self._quote,items)) for items in self.data])
else:
return self.output_write(delimiter.join(map(str,self.data)))
return self.output_write( delimiter.join(map(self._quote,self.data)))
# ------------------------------------------------------------------
def data_writeArray(self,
@ -518,7 +538,8 @@ class ASCIItable():
# ------------------------------------------------------------------
def microstructure_read(self,
grid,
type = 'i'):
type = 'i',
strict = False):
"""read microstructure data (from .geom format)"""
def datatype(item):
return int(item) if type.lower() == 'i' else float(item)
@ -537,6 +558,6 @@ class ASCIItable():
s = min(len(items), N-i) # prevent overflow of microstructure array
microstructure[i:i+s] = items[:s]
i += s
i += len(items)
return microstructure
return (microstructure, i == N and not self.data_read()) if strict else microstructure # check for proper point count and end of file

20
lib/damask/colormaps.py
View File

@ -333,6 +333,15 @@ class Colormap():
'blueredrainbow':{'left': Color('HSL',[2.0/3.0,1,0.5]),
'right': Color('HSL',[0,1,0.5]),
'interpolate': 'linear' },
'orientation': {'left': Color('RGB',[0.933334,0.878432,0.878431]),
'right': Color('RGB',[0.250980,0.007843,0.000000]),
'interpolate': 'perceptualuniform'},
'strain': {'left': Color('RGB',[0.941177,0.941177,0.870588]),
'right': Color('RGB',[0.266667,0.266667,0.000000]),
'interpolate': 'perceptualuniform'},
'stress': {'left': Color('RGB',[0.878432,0.874511,0.949019]),
'right': Color('RGB',[0.000002,0.000000,0.286275]),
'interpolate': 'perceptualuniform'},
}
@ -344,7 +353,7 @@ class Colormap():
predefined = None
):
if str(predefined).lower() in self.__predefined__:
if predefined is not None:
left = self.__predefined__[predefined.lower()]['left']
right= self.__predefined__[predefined.lower()]['right']
interpolate = self.__predefined__[predefined.lower()]['interpolate']
@ -442,11 +451,12 @@ class Colormap():
format = format.lower() # consistent comparison basis
frac = 0.5*(np.array(crop) + 1.0) # rescale crop range to fractions
colors = [self.color(float(i)/(steps-1)*(frac[1]-frac[0])+frac[0]).expressAs(model).color for i in xrange(steps)]
if format == 'paraview':
colormap = ['<ColorMap name="'+str(name)+'" space="Diverging">'] \
+ ['<Point x="%i"'%i + ' o="1" r="%g" g="%g" b="%g"/>'%(color[0],color[1],color[2],) for i,color in colors] \
+ ['</ColorMap>']
colormap = ['[\n {{\n "ColorSpace" : "RGB", "Name" : "{}",\n "RGBPoints" : ['.format(name)] \
+ [' {:4d},{:8.6f},{:8.6f},{:8.6f},'.format(i,color[0],color[1],color[2],)
for i,color in enumerate(colors[:-1])]\
+ [' {:4d},{:8.6f},{:8.6f},{:8.6f} '.format(i+1,colors[-1][0],colors[-1][1],colors[-1][2],)]\
+ [' ]\n }\n]']
elif format == 'gmsh':
colormap = ['View.ColorTable = {'] \

1
lib/damask/config/material.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
import re
class Section():

1
lib/damask/environment.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
import os,subprocess,shlex

1
lib/damask/geometry/geometry.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
import damask.geometry

1
lib/damask/geometry/marc.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
from .geometry import Geometry

1
lib/damask/geometry/spectral.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
from .geometry import Geometry

1
lib/damask/result.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
import numpy as np
import sys

2
lib/damask/setup_corientation.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python
#!/usr/bin/env python2
# -*- coding: UTF-8 no BOM -*-
from distutils.core import setup

1
lib/damask/solver/abaqus.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
from .solver import Solver

1
lib/damask/solver/marc.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
from .solver import Solver

1
lib/damask/solver/solver.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
import damask.solver

1
lib/damask/solver/spectral.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
from .solver import Solver

90
lib/damask/test/test.py
View File

@ -1,6 +1,5 @@
# -*- coding: UTF-8 no BOM -*-
# $Id$
import os,sys,shutil
import logging,logging.config
@ -41,7 +40,7 @@ class Test():
+'----------------------------------------------------------------')
self.dirBase = os.path.dirname(os.path.realpath(sys.modules[self.__class__.__module__].__file__))
self.parser = OptionParser(
description = test_description+' (using class: $Id$)',
description = test_description+' (using class: {})'.format(damask.version),
usage='./test.py [options]')
self.updateRequested = False
self.parser.add_option("-d", "--debug", action="store_true",\
@ -62,7 +61,7 @@ class Test():
if not self.compare(variant):
return variant+1 # return culprit
except Exception as e :
logging.critical('\nWARNING:\n %s\n'%e)
logging.critical('\nWARNING:\n {}\n'.format(e))
return variant+1 # return culprit
return 0
else:
@ -79,7 +78,7 @@ class Test():
elif not (self.options.accept or self.compare(variant)): # no update, do comparison
return variant+1 # return culprit
except Exception as e :
logging.critical('\nWARNING:\n %s\n'%e)
logging.critical('\nWARNING:\n {}\n'.format(e))
return variant+1 # return culprit
return 0
@ -94,13 +93,13 @@ class Test():
try:
shutil.rmtree(self.dirCurrent())
except:
logging.warning('removal of directory "%s" not possible...'%(self.dirCurrent()))
logging.warning('removal of directory "{}" not possible...'.format(self.dirCurrent()))
status = status and False
try:
os.mkdir(self.dirCurrent())
except:
logging.critical('creation of directory "%s" failed...'%(self.dirCurrent()))
logging.critical('creation of directory "{}" failed...'.format(self.dirCurrent()))
status = status and False
return status
@ -193,19 +192,19 @@ class Test():
try:
shutil.copy2(self.fileInReference(file),self.fileInCurrent(targetfiles[i]))
except:
logging.critical('Reference2Current: Unable to copy file %s'%file)
logging.critical('Reference2Current: Unable to copy file "{}"'.format(file))
def copy_Base2Current(self,sourceDir,sourcefiles=[],targetfiles=[]):
source=os.path.normpath(os.path.join(self.dirBase,'../../../'+sourceDir))
source=os.path.normpath(os.path.join(self.dirBase,'../../..',sourceDir))
if len(targetfiles) == 0: targetfiles = sourcefiles
for i,file in enumerate(sourcefiles):
try:
shutil.copy2(os.path.join(source,file),self.fileInCurrent(targetfiles[i]))
except:
logging.error(os.path.join(source,file))
logging.critical('Base2Current: Unable to copy file %s'%file)
logging.critical('Base2Current: Unable to copy file "{}"'.format(file))
def copy_Current2Reference(self,sourcefiles=[],targetfiles=[]):
@ -215,7 +214,7 @@ class Test():
try:
shutil.copy2(self.fileInCurrent(file),self.fileInReference(targetfiles[i]))
except:
logging.critical('Current2Reference: Unable to copy file %s'%file)
logging.critical('Current2Reference: Unable to copy file "{}"'.format(file))
def copy_Proof2Current(self,sourcefiles=[],targetfiles=[]):
@ -225,7 +224,7 @@ class Test():
try:
shutil.copy2(self.fileInProof(file),self.fileInCurrent(targetfiles[i]))
except:
logging.critical('Proof2Current: Unable to copy file %s'%file)
logging.critical('Proof2Current: Unable to copy file "{}"'.format(file))
def copy_Current2Current(self,sourcefiles=[],targetfiles=[]):
@ -234,7 +233,7 @@ class Test():
try:
shutil.copy2(self.fileInReference(file),self.fileInCurrent(targetfiles[i]))
except:
logging.critical('Current2Current: Unable to copy file %s'%file)
logging.critical('Current2Current: Unable to copy file "{}"'.format(file))
def execute_inCurrentDir(self,cmd,streamIn=None):
@ -252,7 +251,7 @@ class Test():
def compare_Array(self,File1,File2):
import numpy as np
logging.info('comparing\n '+File1+'\n '+File2)
logging.info('\n '.join(['comparing',File1,File2]))
table1 = damask.ASCIItable(name=File1,readonly=True)
table1.head_read()
len1=len(table1.info)+2
@ -270,8 +269,9 @@ class Test():
max_loc=np.argmax(abs(refArrayNonZero[curArray.nonzero()]/curArray[curArray.nonzero()]-1.))
refArrayNonZero = refArrayNonZero[curArray.nonzero()]
curArray = curArray[curArray.nonzero()]
print(' ********\n * maximum relative error %e for %e and %e\n ********'
%(max_err, refArrayNonZero[max_loc],curArray[max_loc]))
print(' ********\n * maximum relative error {} between {} and {}\n ********'.format(max_err,
refArrayNonZero[max_loc],
curArray[max_loc]))
return max_err
else:
raise Exception('mismatch in array size to compare')
@ -295,7 +295,7 @@ class Test():
absoluteTolerance=False,perLine=False,skipLines=[]):
import numpy as np
logging.info('comparing ASCII Tables\n %s \n %s'%(file0,file1))
logging.info('\n '.join(['comparing ASCII Tables',file0,file1]))
if normHeadings == '': normHeadings = headings0
# check if comparison is possible and determine lenght of columns
@ -315,7 +315,7 @@ class Test():
for i in xrange(dataLength):
if headings0[i]['shape'] != headings1[i]['shape']:
raise Exception('shape mismatch when comparing %s with %s '%(headings0[i]['label'],headings1[i]['label']))
raise Exception('shape mismatch between {} and {} '.format(headings0[i]['label'],headings1[i]['label']))
shape[i] = headings0[i]['shape']
for j in xrange(np.shape(shape[i])[0]):
length[i] *= shape[i][j]
@ -323,7 +323,9 @@ class Test():
for j in xrange(np.shape(normShape[i])[0]):
normLength[i] *= normShape[i][j]
else:
raise Exception('trying to compare %i with %i normed by %i data sets'%(len(headings0),len(headings1),len(normHeadings)))
raise Exception('trying to compare {} with {} normed by {} data sets'.format(len(headings0),
len(headings1),
len(normHeadings)))
table0 = damask.ASCIItable(name=file0,readonly=True)
table0.head_read()
@ -331,22 +333,19 @@ class Test():
table1.head_read()
for i in xrange(dataLength):
key0 = {True :'1_%s',
False:'%s' }[length[i]>1]%headings0[i]['label']
key1 = {True :'1_%s',
False:'%s' }[length[i]>1]%headings1[i]['label']
normKey = {True :'1_%s',
False:'%s' }[normLength[i]>1]%normHeadings[i]['label']
key0 = ('1_' if length[i]>1 else '') + headings0[i]['label']
key1 = ('1_' if length[i]>1 else '') + headings1[i]['label']
normKey = ('1_' if normLength[i]>1 else '') + normHeadings[i]['label']
if key0 not in table0.labels:
raise Exception('column %s not found in 1. table...\n'%key0)
raise Exception('column {} not found in 1. table...\n'.format(key0))
elif key1 not in table1.labels:
raise Exception('column %s not found in 2. table...\n'%key1)
raise Exception('column {} not found in 2. table...\n'.format(key1))
elif normKey not in table0.labels:
raise Exception('column %s not found in 1. table...\n'%normKey)
raise Exception('column {} not found in 1. table...\n'.format(normKey))
else:
column[0][i] = table0.labels.index(key0) # remember columns of requested data
column[1][i] = table1.labels.index(key1) # remember columns of requested data in second column
normColumn[i] = table0.labels.index(normKey) # remember columns of requested data in second column
column[0][i] = table0.labels.index(key0)
column[1][i] = table1.labels.index(key1)
normColumn[i] = table0.labels.index(normKey)
line0 = 0
while table0.data_read(): # read next data line of ASCII table
@ -361,7 +360,7 @@ class Test():
norm[i] = np.append(norm[i],np.max(np.abs(normData)))
else:
norm[i] = np.append(norm[i],np.linalg.norm(np.reshape(normData,normShape[i]),normType))
line0 +=1
line0 += 1
for i in xrange(dataLength):
if not perLine: norm[i] = [np.max(norm[i]) for j in xrange(line0-len(skipLines))]
@ -370,9 +369,9 @@ class Test():
norm[i] = [1.0 for j in xrange(line0-len(skipLines))]
absTol[i] = True
if perLine:
logging.warning('At least one norm of %s in 1. table is 0.0, using absolute tolerance'%headings0[i]['label'])
logging.warning('At least one norm of {} in 1. table is 0.0, using absolute tolerance'.format(headings0[i]['label']))
else:
logging.warning('Maximum norm of %s in 1. table is 0.0, using absolute tolerance'%headings0[i]['label'])
logging.warning('Maximum norm of {} in 1. table is 0.0, using absolute tolerance'.format(headings0[i]['label']))
line1 = 0
while table1.data_read(): # read next data line of ASCII table
@ -384,14 +383,18 @@ class Test():
norm[i][line1-len(skipLines)])
line1 +=1
if (line0 != line1): raise Exception('found %s lines in 1. table and %s in 2. table'%(line0,line1))
if (line0 != line1): raise Exception('found {} lines in 1. table but {} in 2. table'.format(line0,line1))
logging.info(' ********')
for i in xrange(dataLength):
if absTol[i]:
logging.info(' * maximum absolute error %e for %s and %s'%(maxError[i],headings0[i]['label'],headings1[i]['label']))
logging.info(' * maximum absolute error {} between {} and {}'.format(maxError[i],
headings0[i]['label'],
headings1[i]['label']))
else:
logging.info(' * maximum relative error %e for %s and %s'%(maxError[i],headings0[i]['label'],headings1[i]['label']))
logging.info(' * maximum relative error {} between {} and {}'.format(maxError[i],
headings0[i]['label'],
headings1[i]['label']))
logging.info(' ********')
return maxError
@ -443,8 +446,8 @@ class Test():
normedDelta = np.where(normBy>preFilter,delta/normBy,0.0)
mean = np.amax(np.abs(np.mean(normedDelta,0)))
std = np.amax(np.std(normedDelta,0))
logging.info('mean: %f'%mean)
logging.info('std: %f'%std)
logging.info('mean: {:f}'.format(mean))
logging.info('std: {:f}'.format(std))
return (mean<meanTol) & (std < stdTol)
@ -495,7 +498,7 @@ class Test():
table.close()
maximum /= len(tables)
maximum = np.where(maximum >0.0, maximum, 1) # do not devide by zero for empty columns
maximum = np.where(maximum >0.0, maximum, 1) # avoid div by zero for empty columns
for i in xrange(len(data)):
data[i] /= maximum
@ -511,8 +514,8 @@ class Test():
t0 = np.where(mask,0.0,data[i-1])
t1 = np.where(mask,0.0,data[i ])
j = np.argmin(np.abs(t1)*rtol+atol-np.abs(t0-t1))
logging.info('%f'%np.amax(np.abs(t0-t1)/(np.abs(t1)*rtol+atol)))
logging.info('%f %f'%((t0*maximum).flatten()[j],(t1*maximum).flatten()[j]))
logging.info('{:f}'.format(np.amax(np.abs(t0-t1)/(np.abs(t1)*rtol+atol))))
logging.info('{:f} {:f}'.format((t0*maximum).flatten()[j],(t1*maximum).flatten()[j]))
allclose &= np.allclose(np.where(mask,0.0,data[i-1]),
np.where(mask,0.0,data[i ]),rtol,atol) # accumulate "pessimism"
@ -543,14 +546,13 @@ class Test():
def report_Success(self,culprit):
if culprit == 0:
logging.critical('%s passed.'%({False: 'The test',
True: 'All %i tests'%(len(self.variants))}[len(self.variants) > 1]))
logging.critical(('The test' if len(self.variants) == 1 else 'All {} tests'.format(len(self.variants))) + ' passed')
logging.critical('\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n')
return 0
if culprit == -1:
logging.warning('Warning: Could not start test')
return 0
else:
logging.critical(' ********\n * Test %i failed...\n ********'%(culprit))
logging.critical(' ********\n * Test {} failed...\n ********'.format(culprit))
logging.critical('\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n')
return culprit

55
lib/damask/util.py
View File

@ -53,11 +53,43 @@ def report(who,what):
"""reports script and file name"""
croak( (emph(who) if who else '') + (': '+what if what else '') )
# -----------------------------
def report_geom(info,
what = ['grid','size','origin','homogenization','microstructures']):
"""reports (selected) geometry information"""
output = {
'grid' : 'grid a b c: {}'.format(' x '.join(map(str,info['grid' ]))),
'size' : 'size x y z: {}'.format(' x '.join(map(str,info['size' ]))),
'origin' : 'origin x y z: {}'.format(' : '.join(map(str,info['origin']))),
'homogenization' : 'homogenization: {}'.format(info['homogenization']),
'microstructures' : 'microstructures: {}'.format(info['microstructures']),
}
for item in what: croak(output[item.lower()])
# -----------------------------
def emph(what):
"""emphasizes string on screen"""
return bcolors.BOLD+srepr(what)+bcolors.ENDC
# -----------------------------
def execute(cmd,
streamIn = None,
wd = './'):
"""executes a command in given directory and returns stdout and stderr for optional stdin"""
initialPath = os.getcwd()
os.chdir(wd)
process = subprocess.Popen(shlex.split(cmd),
stdout = subprocess.PIPE,
stderr = subprocess.PIPE,
stdin = subprocess.PIPE)
out,error = [i.replace("\x08","") for i in (process.communicate() if streamIn is None
else process.communicate(streamIn.read()))]
os.chdir(initialPath)
if process.returncode != 0: raise RuntimeError('{} failed with returncode {}'.format(cmd,process.returncode))
return out,error
# -----------------------------
# Matlab like trigonometric functions that take and return angles in degrees.
# -----------------------------
@ -106,6 +138,7 @@ class backgroundMessage(threading.Thread):
choices = {'bounce': ['_', 'o', 'O', u'\u00B0',
u'\u203e',u'\u203e',u'\u00B0','O','o','_'],
'spin': [u'\u25dc',u'\u25dd',u'\u25de',u'\u25df'],
'circle': [u'\u25f4',u'\u25f5',u'\u25f6',u'\u25f7'],
'hexagon': [u'\u2b22',u'\u2b23'],
'square': [u'\u2596',u'\u2598',u'\u259d',u'\u2597'],
@ -229,7 +262,7 @@ def leastsqBound(func, x0, args=(), bounds=None, Dfun=None, full_output=0,
return shape(res), dt
def _int2extGrad(p_int, bounds):
"""Calculate the gradients of transforming the internal (unconstrained) to external (constained) parameter."""
"""Calculate the gradients of transforming the internal (unconstrained) to external (constrained) parameter."""
grad = np.empty_like(p_int)
for i, (x, bound) in enumerate(zip(p_int, bounds)):
lower, upper = bound
@ -431,22 +464,4 @@ def curve_fit_bound(f, xdata, ydata, p0=None, sigma=None, bounds=None, **kw):
else:
pcov = np.inf
if return_full:
return popt, pcov, infodict, errmsg, ier
else:
return popt, pcov
def execute(cmd,streamIn=None,wd='./'):
"""executes a command in given directory and returns stdout and stderr for optional stdin"""
initialPath=os.getcwd()
os.chdir(wd)
process = subprocess.Popen(shlex.split(cmd),stdout=subprocess.PIPE,stderr = subprocess.PIPE,stdin=subprocess.PIPE)
if streamIn is not None:
out,error = [i.replace("\x08","") for i in process.communicate(streamIn.read())]
else:
out,error =[i.replace("\x08","") for i in process.communicate()]
os.chdir(initialPath)
if process.returncode !=0: raise RuntimeError(cmd+' failed with returncode '+str(process.returncode))
return out,error
return (popt, pcov, infodict, errmsg, ier) if return_full else (popt, pcov)

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