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@ -21,25 +21,28 @@
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!--------------------------------------------------------------------------------------------------
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!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
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!! Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief Parses material.config
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!> @brief Parses material config file, either solverJobName.materialConfig or material.config
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!> @details reads the material configuration file, where solverJobName.materialConfig takes
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!! precedence over material.config and parses the sections 'homogenization', 'crystallite',
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!! 'phase', 'texture', and 'microstucture'
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!--------------------------------------------------------------------------------------------------
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module material
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use prec, only: pReal, &
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use prec, only: &
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pReal, &
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pInt
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implicit none
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private
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character(len=64), parameter, public :: &
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material_configFile = 'material.config', &
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material_localFileExt = 'materialConfig'
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material_configFile = 'material.config', & !> generic name for material configuration file
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material_localFileExt = 'materialConfig' !> extension of solver job name depending material configuration file
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character(len=32), parameter, public :: &
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material_partHomogenization = 'homogenization', &
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material_partCrystallite = 'crystallite', &
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material_partPhase = 'phase'
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material_partHomogenization = 'homogenization', & !> keyword for homogenization part
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material_partCrystallite = 'crystallite', & !> keyword for crystallite part
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material_partPhase = 'phase' !> keyword for phase part
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character(len=64), dimension(:), allocatable, public :: &
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character(len=64), dimension(:), allocatable, public, protected :: &
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phase_elasticity, & !> elasticity of each phase
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phase_plasticity, & !> plasticity of each phase
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phase_name, & !> name of each phase
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@ -47,14 +50,14 @@ module material
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homogenization_type, & !> type of each homogenization
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crystallite_name !> name of each crystallite setting
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integer(pInt), public :: &
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integer(pInt), public, protected :: &
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homogenization_maxNgrains, & !> max number of grains in any USED homogenization
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material_Nphase, & !> number of phases
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material_Nhomogenization, & !> number of homogenizations
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material_Nmicrostructure, & !> number of microstructures
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material_Ncrystallite !> number of crystallite settings
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integer(pInt), dimension(:), allocatable, public :: &
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integer(pInt), dimension(:), allocatable, public, protected :: &
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homogenization_Ngrains, & !> number of grains in each homogenization
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homogenization_Noutput, & !> number of '(output)' items per homogenization
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phase_Noutput, & !> number of '(output)' items per phase
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@ -64,22 +67,23 @@ module material
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homogenization_typeInstance, & !> instance of particular type of each homogenization
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microstructure_crystallite !> crystallite setting ID of each microstructure
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integer(pInt), dimension(:,:,:), allocatable, public :: &
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material_phase, & !> phase (index) of each grain,IP,element
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integer(pInt), dimension(:,:,:), allocatable, public:: &
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material_phase !> phase (index) of each grain,IP,element
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integer(pInt), dimension(:,:,:), allocatable, public, protected :: &
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material_texture !> texture (index) of each grain,IP,element
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real(pReal), dimension(:,:,:,:), allocatable, public :: &
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real(pReal), dimension(:,:,:,:), allocatable, public, protected :: &
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material_EulerAngles !> initial orientation of each grain,IP,element
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logical, dimension(:), allocatable, public :: &
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logical, dimension(:), allocatable, public, protected :: &
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microstructure_active, &
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microstructure_elemhomo, & !> flag to indicate homogeneous microstructure distribution over element's IPs
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phase_localPlasticity !> flags phases with local constitutive law
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character(len=32), parameter, private :: &
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material_partMicrostructure = 'microstructure', &
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material_partTexture = 'texture'
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material_partMicrostructure = 'microstructure', & !> keyword for microstructure part
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material_partTexture = 'texture' !> keyword for texture part
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character(len=64), dimension(:), allocatable, private :: &
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microstructure_name, & !> name of each microstructure
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@ -107,7 +111,7 @@ module material
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real(pReal), dimension(:,:), allocatable, private :: &
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microstructure_fraction !> vol fraction of each constituent in microstructure
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real(pReal), dimension(:,:,:), allocatable :: &
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real(pReal), dimension(:,:,:), allocatable, private :: &
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material_volume, & !> volume of each grain,IP,element
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texture_Gauss, & !> data of each Gauss component
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texture_Fiber !> data of each Fiber component
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@ -118,69 +122,65 @@ module material
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public :: material_init
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private :: material_parseHomogenization, &
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material_parseMicrostructure, &
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material_parseCrystallite, &
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material_parsePhase, &
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material_parseTexture, &
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material_populateGrains
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contains
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!*********************************************************************
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subroutine material_init
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!*********************************************************************
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!* Module initialization *
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!**************************************
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!--------------------------------------------------------------------------------------------------
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!> @brief parses material configuration file
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!> @details figures out if solverJobName.materialConfig is present, if not looks for
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!> material.config
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!--------------------------------------------------------------------------------------------------
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subroutine material_init
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
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use IO, only: IO_error, &
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use IO, only: &
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IO_error, &
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IO_open_file, &
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IO_open_jobFile_stat
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use debug, only: debug_level, &
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use debug, only: &
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debug_level, &
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debug_material, &
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debug_levelBasic, &
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debug_levelExtensive
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implicit none
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integer(pInt), parameter :: fileunit = 200_pInt
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integer(pInt) :: i,j, myDebug
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myDebug = debug_level(debug_material)
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!$OMP CRITICAL (write2out)
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write(6,*)
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write(6,*) '<<<+- material init -+>>>'
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write(6,*) '$Id$'
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write(6,'(/,a)') ' <<<+- material init -+>>>'
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write(6,'(a)') ' $Id$'
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#include "compilation_info.f90"
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!$OMP END CRITICAL (write2out)
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if (.not. IO_open_jobFile_stat(fileunit,material_localFileExt)) then ! no local material configuration present...
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call IO_open_file(fileunit,material_configFile) ! ...open material.config file
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endif
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call material_parseHomogenization(fileunit,material_partHomogenization)
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if (iand(myDebug,debug_levelBasic) /= 0_pInt) then
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!$OMP CRITICAL (write2out)
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write(6,*) 'Homogenization parsed'
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!$OMP END CRITICAL (write2out)
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endif
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call material_parseMicrostructure(fileunit,material_partMicrostructure)
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if (iand(myDebug,debug_levelBasic) /= 0_pInt) then
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!$OMP CRITICAL (write2out)
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write(6,*) 'Microstructure parsed'
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!$OMP END CRITICAL (write2out)
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endif
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call material_parseCrystallite(fileunit,material_partCrystallite)
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if (iand(myDebug,debug_levelBasic) /= 0_pInt) then
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!$OMP CRITICAL (write2out)
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write(6,*) 'Crystallite parsed'
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!$OMP END CRITICAL (write2out)
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endif
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call material_parseTexture(fileunit,material_partTexture)
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if (iand(myDebug,debug_levelBasic) /= 0_pInt) then
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!$OMP CRITICAL (write2out)
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write(6,*) 'Texture parsed'
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!$OMP END CRITICAL (write2out)
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endif
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call material_parsePhase(fileunit,material_partPhase)
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if (iand(myDebug,debug_levelBasic) /= 0_pInt) then
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!$OMP CRITICAL (write2out)
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write(6,*) 'Phase parsed'
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!$OMP END CRITICAL (write2out)
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endif
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close(fileunit)
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@ -193,18 +193,13 @@ subroutine material_init
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maxval(microstructure_texture(1:microstructure_Nconstituents(i),i)) > material_Ntexture) call IO_error(152_pInt,i)
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if (abs(sum(microstructure_fraction(:,i)) - 1.0_pReal) >= 1.0e-10_pReal) then
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if (iand(myDebug,debug_levelExtensive) /= 0_pInt) then
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!$OMP CRITICAL (write2out)
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write(6,*)'sum of microstructure fraction = ',sum(microstructure_fraction(:,i))
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!$OMP END CRITICAL (write2out)
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endif
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call IO_error(153_pInt,i)
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endif
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enddo
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if (iand(myDebug,debug_levelExtensive) /= 0_pInt) then
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!$OMP CRITICAL (write2out)
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write(6,*)
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write(6,*) 'MATERIAL configuration'
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write(6,*)
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write(6,'(/,a,/)') ' MATERIAL configuration'
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write(6,'(a32,1x,a16,1x,a6)') 'homogenization ','type ','grains'
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do i = 1_pInt,material_Nhomogenization
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write(6,'(1x,a32,1x,a16,1x,i4)') homogenization_name(i),homogenization_type(i),homogenization_Ngrains(i)
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@ -225,7 +220,6 @@ subroutine material_init
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write(6,*)
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endif
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enddo
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!$OMP END CRITICAL (write2out)
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endif
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call material_populateGrains
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@ -233,12 +227,13 @@ subroutine material_init
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end subroutine material_init
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!*********************************************************************
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!--------------------------------------------------------------------------------------------------
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!> @brief parses the homogenization part in the material configuration file
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!--------------------------------------------------------------------------------------------------
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subroutine material_parseHomogenization(myFile,myPart)
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!*********************************************************************
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use IO
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use mesh, only: mesh_element
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use mesh, only: &
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mesh_element
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implicit none
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character(len=*), intent(in) :: myPart
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@ -307,12 +302,14 @@ subroutine material_parseHomogenization(myFile,myPart)
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end subroutine material_parseHomogenization
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!*********************************************************************
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!--------------------------------------------------------------------------------------------------
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!> @brief parses the microstructure part in the material configuration file
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!--------------------------------------------------------------------------------------------------
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subroutine material_parseMicrostructure(myFile,myPart)
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!*********************************************************************
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use IO
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use mesh, only: mesh_element, mesh_NcpElems
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use mesh, only: &
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mesh_element, &
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mesh_NcpElems
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implicit none
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character(len=*), intent(in) :: myPart
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@ -344,9 +341,12 @@ subroutine material_parseMicrostructure(myFile,myPart)
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microstructure_maxNconstituents = maxval(microstructure_Nconstituents)
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microstructure_elemhomo = IO_spotTagInPart(myFile,myPart,'/elementhomogeneous/',Nsections)
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allocate(microstructure_phase (microstructure_maxNconstituents,Nsections)); microstructure_phase = 0_pInt
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allocate(microstructure_texture (microstructure_maxNconstituents,Nsections)); microstructure_texture = 0_pInt
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allocate(microstructure_fraction(microstructure_maxNconstituents,Nsections)); microstructure_fraction = 0.0_pReal
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allocate(microstructure_phase (microstructure_maxNconstituents,Nsections))
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microstructure_phase = 0_pInt
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allocate(microstructure_texture (microstructure_maxNconstituents,Nsections))
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microstructure_texture = 0_pInt
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allocate(microstructure_fraction(microstructure_maxNconstituents,Nsections))
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microstructure_fraction = 0.0_pReal
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rewind(myFile)
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line = ''
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@ -393,11 +393,12 @@ subroutine material_parseMicrostructure(myFile,myPart)
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100 end subroutine material_parseMicrostructure
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!*********************************************************************
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!--------------------------------------------------------------------------------------------------
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!> @brief parses the crystallite part in the material configuration file
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!--------------------------------------------------------------------------------------------------
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subroutine material_parseCrystallite(myFile,myPart)
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!*********************************************************************
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use IO, only: IO_countSections, &
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use IO, only: &
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IO_countSections, &
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IO_error, &
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IO_countTagInPart, &
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IO_globalTagInPart, &
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@ -448,10 +449,10 @@ subroutine material_parseCrystallite(myFile,myPart)
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100 end subroutine material_parseCrystallite
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!*********************************************************************
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!--------------------------------------------------------------------------------------------------
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!> @brief parses the phase part in the material configuration file
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!--------------------------------------------------------------------------------------------------
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subroutine material_parsePhase(myFile,myPart)
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!*********************************************************************
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use IO
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implicit none
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@ -524,12 +525,14 @@ subroutine material_parsePhase(myFile,myPart)
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100 end subroutine material_parsePhase
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!*********************************************************************
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!--------------------------------------------------------------------------------------------------
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!> @brief parses the texture part in the material configuration file
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!--------------------------------------------------------------------------------------------------
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subroutine material_parseTexture(myFile,myPart)
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!*********************************************************************
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use IO
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use math, only: inRad, math_sampleRandomOri
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use math, only: &
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inRad, &
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math_sampleRandomOri
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implicit none
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character(len=*), intent(in) :: myPart
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@ -660,24 +663,31 @@ subroutine material_parseTexture(myFile,myPart)
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100 end subroutine material_parseTexture
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!*********************************************************************
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!--------------------------------------------------------------------------------------------------
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!> @brief populates the grains
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!> @details populates the grains by identifying active microstructure/homogenization pairs,
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!! calculates the volume of the grains and deals with texture components and hybridIA
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!--------------------------------------------------------------------------------------------------
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subroutine material_populateGrains
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!*********************************************************************
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use math, only: math_sampleRandomOri, &
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use math, only: &
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math_sampleRandomOri, &
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math_sampleGaussOri, &
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math_sampleFiberOri, &
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math_symmetricEulers
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use mesh, only: mesh_element, &
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use mesh, only: &
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mesh_element, &
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mesh_maxNips, &
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mesh_NcpElems, &
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mesh_ipVolume, &
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FE_Nips, &
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FE_geomtype
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use IO, only: IO_error, &
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use IO, only: &
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IO_error, &
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IO_hybridIA
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use FEsolving, only: FEsolving_execIP
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use debug, only: debug_level, &
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use FEsolving, only: &
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FEsolving_execIP
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use debug, only: &
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debug_level, &
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debug_material, &
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debug_levelBasic
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@ -707,6 +717,7 @@ subroutine material_populateGrains
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allocate(Ngrains(material_Nhomogenization,material_Nmicrostructure)); Ngrains = 0_pInt
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allocate(Nelems(material_Nhomogenization,material_Nmicrostructure)); Nelems = 0_pInt
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!--------------------------------------------------------------------------------------------------
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! precounting of elements for each homog/micro pair
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do e = 1_pInt, mesh_NcpElems
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homog = mesh_element(3,e)
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@ -717,9 +728,9 @@ subroutine material_populateGrains
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allocate(elemsOfHomogMicro(maxval(Nelems),material_Nhomogenization,material_Nmicrostructure))
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elemsOfHomogMicro = 0_pInt
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Nelems = 0_pInt ! reuse as counter
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!--------------------------------------------------------------------------------------------------
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! identify maximum grain count per IP (from element) and find grains per homog/micro pair
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Nelems = 0_pInt ! reuse as counter
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do e = 1_pInt,mesh_NcpElems
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t = FE_geomtype(mesh_element(2,e))
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homog = mesh_element(3,e)
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@ -764,7 +775,8 @@ subroutine material_populateGrains
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!$OMP END CRITICAL (write2out)
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endif
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! ---------------------------------------------------------------------------- calculate volume of each grain
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!--------------------------------------------------------------------------------------------------
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! calculate volume of each grain
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volumeOfGrain = 0.0_pReal
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grain = 0_pInt
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do hme = 1_pInt, Nelems(homog,micro)
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@ -782,7 +794,8 @@ subroutine material_populateGrains
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endif
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enddo
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! ---------------------------------------------------------------------------- divide myNgrains as best over constituents
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!--------------------------------------------------------------------------------------------------
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! divide myNgrains as best over constituents
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NgrainsOfConstituent = 0_pInt
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forall (i = 1_pInt:microstructure_Nconstituents(micro)) &
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NgrainsOfConstituent(i) = nint(microstructure_fraction(i,micro) * myNgrains, pInt) ! do rounding integer conversion
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@ -798,13 +811,13 @@ subroutine material_populateGrains
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enddo
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NgrainsOfConstituent(t) = NgrainsOfConstituent(t) + sgn ! change that by one
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enddo
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! ----------------------------------------------------------------------------
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phaseOfGrain = 0_pInt
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textureOfGrain = 0_pInt
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orientationOfGrain = 0.0_pReal
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grain = 0_pInt ! reset microstructure grain index
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do i = 1_pInt,microstructure_Nconstituents(micro) ! loop over constituents
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constituents: do i = 1_pInt,microstructure_Nconstituents(micro) ! loop over constituents
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phaseID = microstructure_phase(i,micro)
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textureID = microstructure_texture(i,micro)
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phaseOfGrain(grain+1_pInt:grain+NgrainsOfConstituent(i)) = phaseID ! assign resp. phase
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@ -814,9 +827,9 @@ subroutine material_populateGrains
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real(texture_symmetry(textureID),pReal),pInt) ! max number of unique orientations (excl. symmetry)
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constituentGrain = 0_pInt ! constituent grain index
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! ---------
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if (texture_ODFfile(textureID) == '') then ! dealing with texture components
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! ---------
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!--------------------------------------------------------------------------------------------------
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! dealing with texture components
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if (texture_ODFfile(textureID) == '') then
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do t = 1_pInt,texture_Ngauss(textureID) ! loop over Gauss components
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do g = 1_pInt,int(myNorientations*texture_Gauss(5,t,textureID),pInt) ! loop over required grain count
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orientationOfGrain(:,grain+constituentGrain+g) = &
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@ -839,15 +852,14 @@ subroutine material_populateGrains
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do j = constituentGrain+1_pInt,myNorientations ! fill remainder with random
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orientationOfGrain(:,grain+j) = math_sampleRandomOri()
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enddo
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! ---------
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else ! hybrid IA
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! ---------
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else
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!--------------------------------------------------------------------------------------------------
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! hybrid IA
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orientationOfGrain(:,grain+1:grain+myNorientations) = IO_hybridIA(myNorientations,texture_ODFfile(textureID))
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if (all(orientationOfGrain(:,grain+1) == -1.0_pReal)) call IO_error(156_pInt)
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constituentGrain = constituentGrain + myNorientations
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endif
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! ----------------------------------------------------------------------------
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symExtension = texture_symmetry(textureID) - 1_pInt
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if (symExtension > 0_pInt) then ! sample symmetry
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constituentGrain = NgrainsOfConstituent(i)-myNorientations ! calc remainder of array
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@ -864,10 +876,11 @@ subroutine material_populateGrains
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endif
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grain = grain + NgrainsOfConstituent(i) ! advance microstructure grain index
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enddo ! constituent
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enddo constituents
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! ----------------------------------------------------------------------------
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if (.not. microstructure_elemhomo(micro)) then ! unless element homogeneous, reshuffle grains
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! unless element homogeneous, reshuffle grains
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if (.not. microstructure_elemhomo(micro)) then
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do i=1_pInt,myNgrains-1_pInt ! walk thru grains
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call random_number(rnd)
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t = nint(rnd*(myNgrains-i)+i+0.5_pReal,pInt) ! select a grain in remaining list
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@ -882,10 +895,9 @@ subroutine material_populateGrains
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orientationOfGrain(:,i) = orientation
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enddo
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endif
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!calc fraction after weighing with volumePerGrain
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!exchange in MC steps to improve result...
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! ----------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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! calc fraction after weighing with volumePerGrain, exchange in MC steps to improve result...
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grain = 0_pInt
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do hme = 1_pInt, Nelems(homog,micro)
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e = elemsOfHomogMicro(hme,homog,micro) ! only perform calculations for elements with homog, micro combinations which is indexed in cpElemsindex
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Martin Diehl