!-------------------------------------------------------------------------------------------------- !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @brief Parses material config file, either solverJobName.materialConfig or material.config !> @details reads the material configuration file, where solverJobName.materialConfig takes !! precedence over material.config and parses the sections 'homogenization', 'crystallite', !! 'phase', 'texture', and 'microstucture' !-------------------------------------------------------------------------------------------------- module material use prec, only: & pReal, & pInt, & tState, & tPlasticState, & tSourceState, & tHomogMapping, & group_float, & group_int implicit none private character(len=*), parameter, public :: & ELASTICITY_hooke_label = 'hooke', & PLASTICITY_none_label = 'none', & PLASTICITY_isotropic_label = 'isotropic', & PLASTICITY_phenopowerlaw_label = 'phenopowerlaw', & PLASTICITY_kinehardening_label = 'kinehardening', & PLASTICITY_dislotwin_label = 'dislotwin', & PLASTICITY_disloucla_label = 'disloucla', & PLASTICITY_nonlocal_label = 'nonlocal', & SOURCE_thermal_dissipation_label = 'thermal_dissipation', & SOURCE_thermal_externalheat_label = 'thermal_externalheat', & SOURCE_damage_isoBrittle_label = 'damage_isobrittle', & SOURCE_damage_isoDuctile_label = 'damage_isoductile', & SOURCE_damage_anisoBrittle_label = 'damage_anisobrittle', & SOURCE_damage_anisoDuctile_label = 'damage_anisoductile', & KINEMATICS_thermal_expansion_label = 'thermal_expansion', & KINEMATICS_cleavage_opening_label = 'cleavage_opening', & KINEMATICS_slipplane_opening_label = 'slipplane_opening', & STIFFNESS_DEGRADATION_damage_label = 'damage', & THERMAL_isothermal_label = 'isothermal', & THERMAL_adiabatic_label = 'adiabatic', & THERMAL_conduction_label = 'conduction', & DAMAGE_none_label = 'none', & DAMAGE_local_label = 'local', & DAMAGE_nonlocal_label = 'nonlocal', & HOMOGENIZATION_none_label = 'none', & HOMOGENIZATION_isostrain_label = 'isostrain', & HOMOGENIZATION_rgc_label = 'rgc' enum, bind(c) enumerator :: ELASTICITY_undefined_ID, & ELASTICITY_hooke_ID end enum enum, bind(c) enumerator :: PLASTICITY_undefined_ID, & PLASTICITY_none_ID, & PLASTICITY_isotropic_ID, & PLASTICITY_phenopowerlaw_ID, & PLASTICITY_kinehardening_ID, & PLASTICITY_dislotwin_ID, & PLASTICITY_disloucla_ID, & PLASTICITY_nonlocal_ID end enum enum, bind(c) enumerator :: SOURCE_undefined_ID, & SOURCE_thermal_dissipation_ID, & SOURCE_thermal_externalheat_ID, & SOURCE_damage_isoBrittle_ID, & SOURCE_damage_isoDuctile_ID, & SOURCE_damage_anisoBrittle_ID, & SOURCE_damage_anisoDuctile_ID end enum enum, bind(c) enumerator :: KINEMATICS_undefined_ID, & KINEMATICS_cleavage_opening_ID, & KINEMATICS_slipplane_opening_ID, & KINEMATICS_thermal_expansion_ID end enum enum, bind(c) enumerator :: STIFFNESS_DEGRADATION_undefined_ID, & STIFFNESS_DEGRADATION_damage_ID end enum enum, bind(c) enumerator :: THERMAL_isothermal_ID, & THERMAL_adiabatic_ID, & THERMAL_conduction_ID end enum enum, bind(c) enumerator :: DAMAGE_none_ID, & DAMAGE_local_ID, & DAMAGE_nonlocal_ID end enum enum, bind(c) enumerator :: HOMOGENIZATION_undefined_ID, & HOMOGENIZATION_none_ID, & HOMOGENIZATION_isostrain_ID, & HOMOGENIZATION_rgc_ID end enum integer(kind(ELASTICITY_undefined_ID)), dimension(:), allocatable, public, protected :: & phase_elasticity !< elasticity of each phase integer(kind(PLASTICITY_undefined_ID)), dimension(:), allocatable, public, protected :: & phase_plasticity !< plasticity of each phase integer(kind(THERMAL_isothermal_ID)), dimension(:), allocatable, public, protected :: & thermal_type !< thermal transport model integer(kind(DAMAGE_none_ID)), dimension(:), allocatable, public, protected :: & damage_type !< nonlocal damage model integer(kind(SOURCE_undefined_ID)), dimension(:,:), allocatable, public, protected :: & phase_source, & !< active sources mechanisms of each phase phase_kinematics, & !< active kinematic mechanisms of each phase phase_stiffnessDegradation !< active stiffness degradation mechanisms of each phase integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:), allocatable, public, protected :: & homogenization_type !< type of each homogenization integer(pInt), public, protected :: & homogenization_maxNgrains !< max number of grains in any USED homogenization integer(pInt), dimension(:), allocatable, public, protected :: & phase_Nsources, & !< number of source mechanisms active in each phase phase_Nkinematics, & !< number of kinematic mechanisms active in each phase phase_NstiffnessDegradations, & !< number of stiffness degradation mechanisms active in each phase phase_Noutput, & !< number of '(output)' items per phase phase_elasticityInstance, & !< instance of particular elasticity of each phase phase_plasticityInstance, & !< instance of particular plasticity of each phase crystallite_Noutput, & !< number of '(output)' items per crystallite setting homogenization_Ngrains, & !< number of grains in each homogenization homogenization_Noutput, & !< number of '(output)' items per homogenization homogenization_typeInstance, & !< instance of particular type of each homogenization thermal_typeInstance, & !< instance of particular type of each thermal transport damage_typeInstance, & !< instance of particular type of each nonlocal damage microstructure_crystallite !< crystallite setting ID of each microstructure ! DEPRECATED !!!! real(pReal), dimension(:), allocatable, public, protected :: & thermal_initialT, & !< initial temperature per each homogenization damage_initialPhi !< initial damage per each homogenization ! NEW MAPPINGS integer, dimension(:), allocatable, public, protected :: & ! (elem) material_homogenizationAt !< homogenization ID of each element (copy of mesh_homogenizationAt) integer, dimension(:,:), allocatable, public, protected :: & ! (ip,elem) material_homogenizationMemberAt !< position of the element within its homogenization instance integer, dimension(:,:), allocatable, public, protected :: & ! (constituent,elem) material_phaseAt !< phase ID of each element integer, dimension(:,:,:), allocatable, public, protected :: & ! (constituent,ip,elem) material_phaseMemberAt !< position of the element within its phase instance ! END NEW MAPPINGS ! DEPRECATED: use material_phaseAt integer(pInt), dimension(:,:,:), allocatable, public :: & material_phase !< phase (index) of each grain,IP,element type(tPlasticState), allocatable, dimension(:), public :: & plasticState type(tSourceState), allocatable, dimension(:), public :: & sourceState type(tState), allocatable, dimension(:), public :: & homogState, & thermalState, & damageState integer(pInt), dimension(:,:,:), allocatable, public, protected :: & material_texture !< texture (index) of each grain,IP,element real(pReal), dimension(:,:,:,:), allocatable, public, protected :: & material_EulerAngles !< initial orientation of each grain,IP,element logical, dimension(:), allocatable, public, protected :: & microstructure_active, & microstructure_elemhomo, & !< flag to indicate homogeneous microstructure distribution over element's IPs phase_localPlasticity !< flags phases with local constitutive law integer(pInt), private :: & microstructure_maxNconstituents, & !< max number of constituents in any phase texture_maxNgauss, & !< max number of Gauss components in any texture texture_maxNfiber !< max number of Fiber components in any texture integer(pInt), dimension(:), allocatable, private :: & microstructure_Nconstituents, & !< number of constituents in each microstructure texture_symmetry, & !< number of symmetric orientations per texture texture_Ngauss, & !< number of Gauss components per texture texture_Nfiber !< number of Fiber components per texture integer(pInt), dimension(:,:), allocatable, private :: & microstructure_phase, & !< phase IDs of each microstructure microstructure_texture !< texture IDs of each microstructure real(pReal), dimension(:,:), allocatable, private :: & microstructure_fraction !< vol fraction of each constituent in microstructure real(pReal), dimension(:,:,:), allocatable, private :: & material_volume, & !< volume of each grain,IP,element texture_Gauss, & !< data of each Gauss component texture_Fiber, & !< data of each Fiber component texture_transformation !< transformation for each texture logical, dimension(:), allocatable, private :: & homogenization_active ! BEGIN DEPRECATED integer(pInt), dimension(:,:,:), allocatable, public :: phaseAt !< phase ID of every material point (ipc,ip,el) integer(pInt), dimension(:,:,:), allocatable, public :: phasememberAt !< memberID of given phase at every material point (ipc,ip,el) integer(pInt), dimension(:,:,:), allocatable, public, target :: mappingHomogenization !< mapping from material points to offset in heterogenous state/field integer(pInt), dimension(:,:), allocatable, private, target :: mappingHomogenizationConst !< mapping from material points to offset in constant state/field ! END DEPRECATED type(tHomogMapping), allocatable, dimension(:), public :: & thermalMapping, & !< mapping for thermal state/fields damageMapping !< mapping for damage state/fields type(group_float), allocatable, dimension(:), public :: & temperature, & !< temperature field damage, & !< damage field temperatureRate !< temperature change rate field public :: & material_init, & material_allocatePlasticState, & material_allocateSourceState, & ELASTICITY_hooke_ID ,& PLASTICITY_none_ID, & PLASTICITY_isotropic_ID, & PLASTICITY_phenopowerlaw_ID, & PLASTICITY_kinehardening_ID, & PLASTICITY_dislotwin_ID, & PLASTICITY_disloucla_ID, & PLASTICITY_nonlocal_ID, & SOURCE_thermal_dissipation_ID, & SOURCE_thermal_externalheat_ID, & SOURCE_damage_isoBrittle_ID, & SOURCE_damage_isoDuctile_ID, & SOURCE_damage_anisoBrittle_ID, & SOURCE_damage_anisoDuctile_ID, & KINEMATICS_cleavage_opening_ID, & KINEMATICS_slipplane_opening_ID, & KINEMATICS_thermal_expansion_ID, & STIFFNESS_DEGRADATION_damage_ID, & THERMAL_isothermal_ID, & THERMAL_adiabatic_ID, & THERMAL_conduction_ID, & DAMAGE_none_ID, & DAMAGE_local_ID, & DAMAGE_nonlocal_ID, & HOMOGENIZATION_none_ID, & HOMOGENIZATION_isostrain_ID, & HOMOGENIZATION_RGC_ID private :: & material_parseHomogenization, & material_parseMicrostructure, & material_parseCrystallite, & material_parsePhase, & material_parseTexture, & material_populateGrains contains !-------------------------------------------------------------------------------------------------- !> @brief parses material configuration file !> @details figures out if solverJobName.materialConfig is present, if not looks for !> material.config !-------------------------------------------------------------------------------------------------- subroutine material_init use IO, only: & IO_error use debug, only: & debug_level, & debug_material, & debug_levelBasic, & debug_levelExtensive use config, only: & config_crystallite, & config_homogenization, & config_microstructure, & config_phase, & config_texture, & homogenization_name, & microstructure_name, & phase_name, & texture_name use mesh, only: & theMesh implicit none integer(pInt), parameter :: FILEUNIT = 210_pInt integer(pInt) :: m,c,h, myDebug, myPhase, myHomog integer(pInt) :: & g, & !< grain number i, & !< integration point number e !< element number integer(pInt), dimension(:), allocatable :: & CounterPhase, & CounterHomogenization myDebug = debug_level(debug_material) write(6,'(/,a)') ' <<<+- material init -+>>>' call material_parsePhase() if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6) call material_parseMicrostructure() if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6) call material_parseCrystallite() if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6) call material_parseHomogenization() if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6) call material_parseTexture() if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6) allocate(plasticState (size(config_phase))) allocate(sourceState (size(config_phase))) do myPhase = 1,size(config_phase) allocate(sourceState(myPhase)%p(phase_Nsources(myPhase))) enddo allocate(homogState (size(config_homogenization))) allocate(thermalState (size(config_homogenization))) allocate(damageState (size(config_homogenization))) allocate(thermalMapping (size(config_homogenization))) allocate(damageMapping (size(config_homogenization))) allocate(temperature (size(config_homogenization))) allocate(damage (size(config_homogenization))) allocate(temperatureRate (size(config_homogenization))) do m = 1_pInt,size(config_microstructure) if(microstructure_crystallite(m) < 1_pInt .or. & microstructure_crystallite(m) > size(config_crystallite)) & call IO_error(150_pInt,m,ext_msg='crystallite') if(minval(microstructure_phase(1:microstructure_Nconstituents(m),m)) < 1_pInt .or. & maxval(microstructure_phase(1:microstructure_Nconstituents(m),m)) > size(config_phase)) & call IO_error(150_pInt,m,ext_msg='phase') if(minval(microstructure_texture(1:microstructure_Nconstituents(m),m)) < 1_pInt .or. & maxval(microstructure_texture(1:microstructure_Nconstituents(m),m)) > size(config_texture)) & call IO_error(150_pInt,m,ext_msg='texture') if(microstructure_Nconstituents(m) < 1_pInt) & call IO_error(151_pInt,m) enddo debugOut: if (iand(myDebug,debug_levelExtensive) /= 0_pInt) then write(6,'(/,a,/)') ' MATERIAL configuration' write(6,'(a32,1x,a16,1x,a6)') 'homogenization ','type ','grains' do h = 1_pInt,size(config_homogenization) write(6,'(1x,a32,1x,a16,1x,i6)') homogenization_name(h),homogenization_type(h),homogenization_Ngrains(h) enddo write(6,'(/,a14,18x,1x,a11,1x,a12,1x,a13)') 'microstructure','crystallite','constituents','homogeneous' do m = 1_pInt,size(config_microstructure) write(6,'(1x,a32,1x,i11,1x,i12,1x,l13)') microstructure_name(m), & microstructure_crystallite(m), & microstructure_Nconstituents(m), & microstructure_elemhomo(m) if (microstructure_Nconstituents(m) > 0_pInt) then do c = 1_pInt,microstructure_Nconstituents(m) write(6,'(a1,1x,a32,1x,a32,1x,f7.4)') '>',phase_name(microstructure_phase(c,m)),& texture_name(microstructure_texture(c,m)),& microstructure_fraction(c,m) enddo write(6,*) endif enddo endif debugOut call material_populateGrains !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! new mappings allocate(material_homogenizationAt,source=theMesh%homogenizationAt) allocate(material_homogenizationMemberAt(theMesh%elem%nIPs,theMesh%Nelems),source=0) allocate(CounterHomogenization(size(config_homogenization)),source=0) do e = 1, theMesh%Nelems do i = 1, theMesh%elem%nIPs CounterHomogenization(material_homogenizationAt(e)) = & CounterHomogenization(material_homogenizationAt(e)) + 1 material_homogenizationMemberAt(i,e) = CounterHomogenization(material_homogenizationAt(e)) enddo enddo allocate(material_phaseAt(homogenization_maxNgrains,theMesh%Nelems), source=material_phase(:,1,:)) allocate(material_phaseMemberAt(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0) allocate(CounterPhase(size(config_phase)),source=0) do e = 1, theMesh%Nelems do i = 1, theMesh%elem%nIPs do c = 1, homogenization_maxNgrains CounterPhase(material_phaseAt(c,e)) = & CounterPhase(material_phaseAt(c,e)) + 1 material_phaseMemberAt(c,i,e) = CounterPhase(material_phaseAt(c,e)) enddo enddo enddo !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! BEGIN DEPRECATED allocate(phaseAt ( homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt) allocate(phasememberAt ( homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt) allocate(mappingHomogenization (2, theMesh%elem%nIPs,theMesh%Nelems),source=0_pInt) allocate(mappingHomogenizationConst( theMesh%elem%nIPs,theMesh%Nelems),source=1_pInt) CounterHomogenization=0 CounterPhase =0 do e = 1_pInt,theMesh%Nelems myHomog = theMesh%homogenizationAt(e) do i = 1_pInt, theMesh%elem%nIPs CounterHomogenization(myHomog) = CounterHomogenization(myHomog) + 1_pInt mappingHomogenization(1:2,i,e) = [CounterHomogenization(myHomog),huge(1)] do g = 1_pInt,homogenization_Ngrains(myHomog) myPhase = material_phase(g,i,e) CounterPhase(myPhase) = CounterPhase(myPhase)+1_pInt ! not distinguishing between instances of same phase phaseAt(g,i,e) = myPhase phasememberAt(g,i,e) = CounterPhase(myPhase) enddo enddo enddo ! END DEPRECATED ! REMOVE !!!!! ! hack needed to initialize field values used during constitutive and crystallite initializations do myHomog = 1,size(config_homogenization) thermalMapping (myHomog)%p => mappingHomogenizationConst damageMapping (myHomog)%p => mappingHomogenizationConst allocate(temperature (myHomog)%p(1), source=thermal_initialT(myHomog)) allocate(damage (myHomog)%p(1), source=damage_initialPhi(myHomog)) allocate(temperatureRate (myHomog)%p(1), source=0.0_pReal) enddo end subroutine material_init !-------------------------------------------------------------------------------------------------- !> @brief parses the homogenization part from the material configuration !-------------------------------------------------------------------------------------------------- subroutine material_parseHomogenization use config, only : & config_homogenization use mesh, only: & theMesh use IO, only: & IO_error implicit none integer(pInt) :: h character(len=65536) :: tag allocate(homogenization_type(size(config_homogenization)), source=HOMOGENIZATION_undefined_ID) allocate(thermal_type(size(config_homogenization)), source=THERMAL_isothermal_ID) allocate(damage_type (size(config_homogenization)), source=DAMAGE_none_ID) allocate(homogenization_typeInstance(size(config_homogenization)), source=0_pInt) allocate(thermal_typeInstance(size(config_homogenization)), source=0_pInt) allocate(damage_typeInstance(size(config_homogenization)), source=0_pInt) allocate(homogenization_Ngrains(size(config_homogenization)), source=0_pInt) allocate(homogenization_Noutput(size(config_homogenization)), source=0_pInt) allocate(homogenization_active(size(config_homogenization)), source=.false.) !!!!!!!!!!!!!!! allocate(thermal_initialT(size(config_homogenization)), source=300.0_pReal) allocate(damage_initialPhi(size(config_homogenization)), source=1.0_pReal) forall (h = 1_pInt:size(config_homogenization)) & homogenization_active(h) = any(theMesh%homogenizationAt == h) do h=1_pInt, size(config_homogenization) homogenization_Noutput(h) = config_homogenization(h)%countKeys('(output)') tag = config_homogenization(h)%getString('mech') select case (trim(tag)) case(HOMOGENIZATION_NONE_label) homogenization_type(h) = HOMOGENIZATION_NONE_ID homogenization_Ngrains(h) = 1_pInt case(HOMOGENIZATION_ISOSTRAIN_label) homogenization_type(h) = HOMOGENIZATION_ISOSTRAIN_ID homogenization_Ngrains(h) = config_homogenization(h)%getInt('nconstituents') case(HOMOGENIZATION_RGC_label) homogenization_type(h) = HOMOGENIZATION_RGC_ID homogenization_Ngrains(h) = config_homogenization(h)%getInt('nconstituents') case default call IO_error(500_pInt,ext_msg=trim(tag)) end select homogenization_typeInstance(h) = count(homogenization_type==homogenization_type(h)) if (config_homogenization(h)%keyExists('thermal')) then thermal_initialT(h) = config_homogenization(h)%getFloat('t0',defaultVal=300.0_pReal) tag = config_homogenization(h)%getString('thermal') select case (trim(tag)) case(THERMAL_isothermal_label) thermal_type(h) = THERMAL_isothermal_ID case(THERMAL_adiabatic_label) thermal_type(h) = THERMAL_adiabatic_ID case(THERMAL_conduction_label) thermal_type(h) = THERMAL_conduction_ID case default call IO_error(500_pInt,ext_msg=trim(tag)) end select endif if (config_homogenization(h)%keyExists('damage')) then damage_initialPhi(h) = config_homogenization(h)%getFloat('initialdamage',defaultVal=1.0_pReal) tag = config_homogenization(h)%getString('damage') select case (trim(tag)) case(DAMAGE_NONE_label) damage_type(h) = DAMAGE_none_ID case(DAMAGE_LOCAL_label) damage_type(h) = DAMAGE_local_ID case(DAMAGE_NONLOCAL_label) damage_type(h) = DAMAGE_nonlocal_ID case default call IO_error(500_pInt,ext_msg=trim(tag)) end select endif enddo do h=1_pInt, size(config_homogenization) homogenization_typeInstance(h) = count(homogenization_type(1:h) == homogenization_type(h)) thermal_typeInstance(h) = count(thermal_type (1:h) == thermal_type (h)) damage_typeInstance(h) = count(damage_type (1:h) == damage_type (h)) enddo homogenization_maxNgrains = maxval(homogenization_Ngrains,homogenization_active) end subroutine material_parseHomogenization !-------------------------------------------------------------------------------------------------- !> @brief parses the microstructure part in the material configuration file !-------------------------------------------------------------------------------------------------- subroutine material_parseMicrostructure use prec, only: & dNeq use IO, only: & IO_floatValue, & IO_intValue, & IO_stringValue, & IO_stringPos, & IO_error use config, only: & config_microstructure, & microstructure_name use mesh, only: & theMesh implicit none character(len=65536), dimension(:), allocatable :: & strings integer(pInt), allocatable, dimension(:) :: chunkPos integer(pInt) :: e, m, c, i character(len=65536) :: & tag allocate(microstructure_crystallite(size(config_microstructure)), source=0_pInt) allocate(microstructure_Nconstituents(size(config_microstructure)), source=0_pInt) allocate(microstructure_active(size(config_microstructure)), source=.false.) allocate(microstructure_elemhomo(size(config_microstructure)), source=.false.) if(any(theMesh%microstructureAt > size(config_microstructure))) & call IO_error(155_pInt,ext_msg='More microstructures in geometry than sections in material.config') forall (e = 1_pInt:theMesh%Nelems) & microstructure_active(theMesh%microstructureAt(e)) = .true. ! current microstructure used in model? Elementwise view, maximum N operations for N elements do m=1_pInt, size(config_microstructure) microstructure_Nconstituents(m) = config_microstructure(m)%countKeys('(constituent)') microstructure_crystallite(m) = config_microstructure(m)%getInt('crystallite') microstructure_elemhomo(m) = config_microstructure(m)%keyExists('/elementhomogeneous/') enddo microstructure_maxNconstituents = maxval(microstructure_Nconstituents) allocate(microstructure_phase (microstructure_maxNconstituents,size(config_microstructure)),source=0_pInt) allocate(microstructure_texture (microstructure_maxNconstituents,size(config_microstructure)),source=0_pInt) allocate(microstructure_fraction(microstructure_maxNconstituents,size(config_microstructure)),source=0.0_pReal) allocate(strings(1)) ! Intel 16.0 Bug do m=1_pInt, size(config_microstructure) strings = config_microstructure(m)%getStrings('(constituent)',raw=.true.) do c = 1_pInt, size(strings) chunkPos = IO_stringPos(strings(c)) do i = 1_pInt,5_pInt,2_pInt tag = IO_stringValue(strings(c),chunkPos,i) select case (tag) case('phase') microstructure_phase(c,m) = IO_intValue(strings(c),chunkPos,i+1_pInt) case('texture') microstructure_texture(c,m) = IO_intValue(strings(c),chunkPos,i+1_pInt) case('fraction') microstructure_fraction(c,m) = IO_floatValue(strings(c),chunkPos,i+1_pInt) end select enddo enddo enddo do m = 1_pInt, size(config_microstructure) if (dNeq(sum(microstructure_fraction(:,m)),1.0_pReal)) & call IO_error(153_pInt,ext_msg=microstructure_name(m)) enddo end subroutine material_parseMicrostructure !-------------------------------------------------------------------------------------------------- !> @brief parses the crystallite part in the material configuration file !-------------------------------------------------------------------------------------------------- subroutine material_parseCrystallite use config, only: & config_crystallite implicit none integer(pInt) :: c allocate(crystallite_Noutput(size(config_crystallite)),source=0_pInt) do c=1_pInt, size(config_crystallite) crystallite_Noutput(c) = config_crystallite(c)%countKeys('(output)') enddo end subroutine material_parseCrystallite !-------------------------------------------------------------------------------------------------- !> @brief parses the phase part in the material configuration file !-------------------------------------------------------------------------------------------------- subroutine material_parsePhase use IO, only: & IO_error, & IO_getTag, & IO_stringValue use config, only: & config_phase implicit none integer(pInt) :: sourceCtr, kinematicsCtr, stiffDegradationCtr, p character(len=65536), dimension(:), allocatable :: str allocate(phase_elasticity(size(config_phase)),source=ELASTICITY_undefined_ID) allocate(phase_plasticity(size(config_phase)),source=PLASTICITY_undefined_ID) allocate(phase_Nsources(size(config_phase)), source=0_pInt) allocate(phase_Nkinematics(size(config_phase)), source=0_pInt) allocate(phase_NstiffnessDegradations(size(config_phase)),source=0_pInt) allocate(phase_Noutput(size(config_phase)), source=0_pInt) allocate(phase_localPlasticity(size(config_phase)), source=.false.) do p=1_pInt, size(config_phase) phase_Noutput(p) = config_phase(p)%countKeys('(output)') phase_Nsources(p) = config_phase(p)%countKeys('(source)') phase_Nkinematics(p) = config_phase(p)%countKeys('(kinematics)') phase_NstiffnessDegradations(p) = config_phase(p)%countKeys('(stiffness_degradation)') phase_localPlasticity(p) = .not. config_phase(p)%KeyExists('/nonlocal/') select case (config_phase(p)%getString('elasticity')) case (ELASTICITY_HOOKE_label) phase_elasticity(p) = ELASTICITY_HOOKE_ID case default call IO_error(200_pInt,ext_msg=trim(config_phase(p)%getString('elasticity'))) end select select case (config_phase(p)%getString('plasticity')) case (PLASTICITY_NONE_label) phase_plasticity(p) = PLASTICITY_NONE_ID case (PLASTICITY_ISOTROPIC_label) phase_plasticity(p) = PLASTICITY_ISOTROPIC_ID case (PLASTICITY_PHENOPOWERLAW_label) phase_plasticity(p) = PLASTICITY_PHENOPOWERLAW_ID case (PLASTICITY_KINEHARDENING_label) phase_plasticity(p) = PLASTICITY_KINEHARDENING_ID case (PLASTICITY_DISLOTWIN_label) phase_plasticity(p) = PLASTICITY_DISLOTWIN_ID case (PLASTICITY_DISLOUCLA_label) phase_plasticity(p) = PLASTICITY_DISLOUCLA_ID case (PLASTICITY_NONLOCAL_label) phase_plasticity(p) = PLASTICITY_NONLOCAL_ID case default call IO_error(201_pInt,ext_msg=trim(config_phase(p)%getString('plasticity'))) end select enddo allocate(phase_source(maxval(phase_Nsources),size(config_phase)), source=SOURCE_undefined_ID) allocate(phase_kinematics(maxval(phase_Nkinematics),size(config_phase)), source=KINEMATICS_undefined_ID) allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),size(config_phase)), & source=STIFFNESS_DEGRADATION_undefined_ID) do p=1_pInt, size(config_phase) #if defined(__GFORTRAN__) || defined(__PGI) str = ['GfortranBug86277'] str = config_phase(p)%getStrings('(source)',defaultVal=str) if (str(1) == 'GfortranBug86277') str = [character(len=65536)::] #else str = config_phase(p)%getStrings('(source)',defaultVal=[character(len=65536)::]) #endif do sourceCtr = 1_pInt, size(str) select case (trim(str(sourceCtr))) case (SOURCE_thermal_dissipation_label) phase_source(sourceCtr,p) = SOURCE_thermal_dissipation_ID case (SOURCE_thermal_externalheat_label) phase_source(sourceCtr,p) = SOURCE_thermal_externalheat_ID case (SOURCE_damage_isoBrittle_label) phase_source(sourceCtr,p) = SOURCE_damage_isoBrittle_ID case (SOURCE_damage_isoDuctile_label) phase_source(sourceCtr,p) = SOURCE_damage_isoDuctile_ID case (SOURCE_damage_anisoBrittle_label) phase_source(sourceCtr,p) = SOURCE_damage_anisoBrittle_ID case (SOURCE_damage_anisoDuctile_label) phase_source(sourceCtr,p) = SOURCE_damage_anisoDuctile_ID end select enddo #if defined(__GFORTRAN__) || defined(__PGI) str = ['GfortranBug86277'] str = config_phase(p)%getStrings('(kinematics)',defaultVal=str) if (str(1) == 'GfortranBug86277') str = [character(len=65536)::] #else str = config_phase(p)%getStrings('(kinematics)',defaultVal=[character(len=65536)::]) #endif do kinematicsCtr = 1_pInt, size(str) select case (trim(str(kinematicsCtr))) case (KINEMATICS_cleavage_opening_label) phase_kinematics(kinematicsCtr,p) = KINEMATICS_cleavage_opening_ID case (KINEMATICS_slipplane_opening_label) phase_kinematics(kinematicsCtr,p) = KINEMATICS_slipplane_opening_ID case (KINEMATICS_thermal_expansion_label) phase_kinematics(kinematicsCtr,p) = KINEMATICS_thermal_expansion_ID end select enddo #if defined(__GFORTRAN__) || defined(__PGI) str = ['GfortranBug86277'] str = config_phase(p)%getStrings('(stiffness_degradation)',defaultVal=str) if (str(1) == 'GfortranBug86277') str = [character(len=65536)::] #else str = config_phase(p)%getStrings('(stiffness_degradation)',defaultVal=[character(len=65536)::]) #endif do stiffDegradationCtr = 1_pInt, size(str) select case (trim(str(stiffDegradationCtr))) case (STIFFNESS_DEGRADATION_damage_label) phase_stiffnessDegradation(stiffDegradationCtr,p) = STIFFNESS_DEGRADATION_damage_ID end select enddo enddo allocate(phase_plasticityInstance(size(config_phase)), source=0_pInt) allocate(phase_elasticityInstance(size(config_phase)), source=0_pInt) do p=1_pInt, size(config_phase) phase_elasticityInstance(p) = count(phase_elasticity(1:p) == phase_elasticity(p)) phase_plasticityInstance(p) = count(phase_plasticity(1:p) == phase_plasticity(p)) enddo end subroutine material_parsePhase !-------------------------------------------------------------------------------------------------- !> @brief parses the texture part in the material configuration file !-------------------------------------------------------------------------------------------------- subroutine material_parseTexture use prec, only: & dNeq use IO, only: & IO_error, & IO_stringPos, & IO_floatValue, & IO_stringValue use config, only: & config_deallocate, & config_texture use math, only: & inRad, & math_sampleRandomOri, & math_I3, & math_det33 implicit none integer(pInt) :: section, gauss, fiber, j, t, i character(len=65536), dimension(:), allocatable :: strings ! Values for given key in material config integer(pInt), dimension(:), allocatable :: chunkPos allocate(texture_symmetry(size(config_texture)), source=1_pInt) allocate(texture_Ngauss(size(config_texture)), source=0_pInt) allocate(texture_Nfiber(size(config_texture)), source=0_pInt) do t=1_pInt, size(config_texture) texture_Ngauss(t) = config_texture(t)%countKeys('(gauss)') & + config_texture(t)%countKeys('(random)') texture_Nfiber(t) = config_texture(t)%countKeys('(fiber)') enddo texture_maxNgauss = maxval(texture_Ngauss) texture_maxNfiber = maxval(texture_Nfiber) allocate(texture_Gauss (5,texture_maxNgauss,size(config_texture)), source=0.0_pReal) allocate(texture_Fiber (6,texture_maxNfiber,size(config_texture)), source=0.0_pReal) allocate(texture_transformation(3,3,size(config_texture)), source=0.0_pReal) texture_transformation = spread(math_I3,3,size(config_texture)) do t=1_pInt, size(config_texture) section = t gauss = 0_pInt fiber = 0_pInt if (config_texture(t)%keyExists('axes')) then strings = config_texture(t)%getStrings('axes') do j = 1_pInt, 3_pInt ! look for "x", "y", and "z" entries select case (strings(j)) case('x', '+x') texture_transformation(j,1:3,t) = [ 1.0_pReal, 0.0_pReal, 0.0_pReal] ! original axis is now +x-axis case('-x') texture_transformation(j,1:3,t) = [-1.0_pReal, 0.0_pReal, 0.0_pReal] ! original axis is now -x-axis case('y', '+y') texture_transformation(j,1:3,t) = [ 0.0_pReal, 1.0_pReal, 0.0_pReal] ! original axis is now +y-axis case('-y') texture_transformation(j,1:3,t) = [ 0.0_pReal,-1.0_pReal, 0.0_pReal] ! original axis is now -y-axis case('z', '+z') texture_transformation(j,1:3,t) = [ 0.0_pReal, 0.0_pReal, 1.0_pReal] ! original axis is now +z-axis case('-z') texture_transformation(j,1:3,t) = [ 0.0_pReal, 0.0_pReal,-1.0_pReal] ! original axis is now -z-axis case default call IO_error(157_pInt,t) end select enddo if(dNeq(math_det33(texture_transformation(1:3,1:3,t)),1.0_pReal)) call IO_error(157_pInt,t) endif if (config_texture(t)%keyExists('symmetry')) then select case (config_texture(t)%getString('symmetry')) case('orthotropic') texture_symmetry(t) = 4_pInt case('monoclinic') texture_symmetry(t) = 2_pInt case default texture_symmetry(t) = 1_pInt end select endif if (config_texture(t)%keyExists('(random)')) then strings = config_texture(t)%getStrings('(random)',raw=.true.) do i = 1_pInt, size(strings) gauss = gauss + 1_pInt texture_Gauss(1:3,gauss,t) = math_sampleRandomOri() chunkPos = IO_stringPos(strings(i)) do j = 1_pInt,3_pInt,2_pInt select case (IO_stringValue(strings(i),chunkPos,j)) case('scatter') texture_Gauss(4,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('fraction') texture_Gauss(5,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt) end select enddo enddo endif if (config_texture(t)%keyExists('(gauss)')) then gauss = gauss + 1_pInt strings = config_texture(t)%getStrings('(gauss)',raw= .true.) do i = 1_pInt , size(strings) chunkPos = IO_stringPos(strings(i)) do j = 1_pInt,9_pInt,2_pInt select case (IO_stringValue(strings(i),chunkPos,j)) case('phi1') texture_Gauss(1,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('phi') texture_Gauss(2,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('phi2') texture_Gauss(3,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('scatter') texture_Gauss(4,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('fraction') texture_Gauss(5,gauss,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt) end select enddo enddo endif if (config_texture(t)%keyExists('(fiber)')) then fiber = fiber + 1_pInt strings = config_texture(t)%getStrings('(fiber)',raw= .true.) do i = 1_pInt, size(strings) chunkPos = IO_stringPos(strings(i)) do j = 1_pInt,11_pInt,2_pInt select case (IO_stringValue(strings(i),chunkPos,j)) case('alpha1') texture_Fiber(1,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('alpha2') texture_Fiber(2,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('beta1') texture_Fiber(3,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('beta2') texture_Fiber(4,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('scatter') texture_Fiber(5,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt)*inRad case('fraction') texture_Fiber(6,fiber,t) = IO_floatValue(strings(i),chunkPos,j+1_pInt) end select enddo enddo endif enddo call config_deallocate('material.config/texture') end subroutine material_parseTexture !-------------------------------------------------------------------------------------------------- !> @brief allocates the plastic state of a phase !-------------------------------------------------------------------------------------------------- subroutine material_allocatePlasticState(phase,NofMyPhase,& sizeState,sizeDotState,sizeDeltaState,& Nslip,Ntwin,Ntrans) use numerics, only: & numerics_integrator implicit none integer(pInt), intent(in) :: & phase, & NofMyPhase, & sizeState, & sizeDotState, & sizeDeltaState, & Nslip, & Ntwin, & Ntrans plasticState(phase)%sizeState = sizeState plasticState(phase)%sizeDotState = sizeDotState plasticState(phase)%sizeDeltaState = sizeDeltaState plasticState(phase)%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition plasticState(phase)%Nslip = Nslip plasticState(phase)%Ntwin = Ntwin plasticState(phase)%Ntrans= Ntrans allocate(plasticState(phase)%aTolState (sizeState), source=0.0_pReal) allocate(plasticState(phase)%state0 (sizeState,NofMyPhase), source=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) if (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 (numerics_integrator == 4_pInt) & allocate(plasticState(phase)%RK4dotState (sizeDotState,NofMyPhase), source=0.0_pReal) if (numerics_integrator == 5_pInt) & allocate(plasticState(phase)%RKCK45dotState (6,sizeDotState,NofMyPhase), source=0.0_pReal) allocate(plasticState(phase)%deltaState (sizeDeltaState,NofMyPhase), source=0.0_pReal) end subroutine material_allocatePlasticState !-------------------------------------------------------------------------------------------------- !> @brief allocates the source state of a phase !-------------------------------------------------------------------------------------------------- subroutine material_allocateSourceState(phase,of,NofMyPhase,& sizeState,sizeDotState,sizeDeltaState) use numerics, only: & numerics_integrator implicit none integer(pInt), intent(in) :: & phase, & of, & NofMyPhase, & sizeState, sizeDotState,sizeDeltaState sourceState(phase)%p(of)%sizeState = sizeState sourceState(phase)%p(of)%sizeDotState = sizeDotState sourceState(phase)%p(of)%sizeDeltaState = sizeDeltaState sourceState(phase)%p(of)%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition allocate(sourceState(phase)%p(of)%aTolState (sizeState), source=0.0_pReal) allocate(sourceState(phase)%p(of)%state0 (sizeState,NofMyPhase), source=0.0_pReal) allocate(sourceState(phase)%p(of)%partionedState0 (sizeState,NofMyPhase), source=0.0_pReal) allocate(sourceState(phase)%p(of)%subState0 (sizeState,NofMyPhase), source=0.0_pReal) allocate(sourceState(phase)%p(of)%state (sizeState,NofMyPhase), source=0.0_pReal) allocate(sourceState(phase)%p(of)%dotState (sizeDotState,NofMyPhase), source=0.0_pReal) if (numerics_integrator == 1_pInt) then allocate(sourceState(phase)%p(of)%previousDotState (sizeDotState,NofMyPhase), source=0.0_pReal) allocate(sourceState(phase)%p(of)%previousDotState2 (sizeDotState,NofMyPhase), source=0.0_pReal) endif if (numerics_integrator == 4_pInt) & allocate(sourceState(phase)%p(of)%RK4dotState (sizeDotState,NofMyPhase), source=0.0_pReal) if (numerics_integrator == 5_pInt) & allocate(sourceState(phase)%p(of)%RKCK45dotState (6,sizeDotState,NofMyPhase), source=0.0_pReal) allocate(sourceState(phase)%p(of)%deltaState (sizeDeltaState,NofMyPhase), source=0.0_pReal) end subroutine material_allocateSourceState !-------------------------------------------------------------------------------------------------- !> @brief populates the grains !> @details populates the grains by identifying active microstructure/homogenization pairs, !! calculates the volume of the grains and deals with texture components !-------------------------------------------------------------------------------------------------- subroutine material_populateGrains use prec, only: & dEq use math, only: & math_RtoEuler, & math_EulerToR, & math_mul33x33, & math_range, & math_sampleRandomOri, & math_sampleGaussOri, & math_sampleFiberOri, & math_symmetricEulers use mesh, only: & theMesh, & mesh_ipVolume use config, only: & config_homogenization, & config_microstructure, & config_deallocate, & homogenization_name, & microstructure_name use IO, only: & IO_error use debug, only: & debug_level, & debug_material, & debug_levelBasic implicit none integer(pInt), dimension (:,:), allocatable :: Ngrains integer(pInt), dimension (microstructure_maxNconstituents) :: & NgrainsOfConstituent, & currentGrainOfConstituent, & randomOrder real(pReal), dimension (microstructure_maxNconstituents) :: & rndArray real(pReal), dimension (:), allocatable :: volumeOfGrain real(pReal), dimension (:,:), allocatable :: orientationOfGrain real(pReal), dimension (3) :: orientation real(pReal), dimension (3,3) :: symOrientation integer(pInt), dimension (:), allocatable :: phaseOfGrain, textureOfGrain 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) :: deviation,extreme,rnd integer(pInt), dimension (:,:), allocatable :: Nelems ! counts number of elements in homog, micro array type(group_int), dimension (:,:), allocatable :: elemsOfHomogMicro ! lists element number in homog, micro array myDebug = debug_level(debug_material) allocate(material_volume(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems), source=0.0_pReal) allocate(material_phase(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems), source=0_pInt) allocate(material_texture(homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems), source=0_pInt) allocate(material_EulerAngles(3,homogenization_maxNgrains,theMesh%elem%nIPs,theMesh%Nelems),source=0.0_pReal) allocate(Ngrains(size(config_homogenization),size(config_microstructure)), source=0_pInt) allocate(Nelems (size(config_homogenization),size(config_microstructure)), source=0_pInt) !-------------------------------------------------------------------------------------------------- ! precounting of elements for each homog/micro pair do e = 1_pInt, theMesh%Nelems homog = theMesh%homogenizationAt(e) micro = theMesh%microstructureAt(e) Nelems(homog,micro) = Nelems(homog,micro) + 1_pInt enddo allocate(elemsOfHomogMicro(size(config_homogenization),size(config_microstructure))) do homog = 1,size(config_homogenization) do micro = 1,size(config_microstructure) if (Nelems(homog,micro) > 0_pInt) then allocate(elemsOfHomogMicro(homog,micro)%p(Nelems(homog,micro))) elemsOfHomogMicro(homog,micro)%p = 0_pInt endif enddo enddo !-------------------------------------------------------------------------------------------------- ! identify maximum grain count per IP (from element) and find grains per homog/micro pair Nelems = 0_pInt ! reuse as counter elementLooping: do e = 1_pInt,theMesh%Nelems homog = theMesh%homogenizationAt(e) micro = theMesh%microstructureAt(e) if (homog < 1_pInt .or. homog > size(config_homogenization)) & ! out of bounds call IO_error(154_pInt,e,0_pInt,0_pInt) if (micro < 1_pInt .or. micro > size(config_microstructure)) & ! out of bounds call IO_error(155_pInt,e,0_pInt,0_pInt) if (microstructure_elemhomo(micro)) then ! how many grains are needed at this element? dGrains = homogenization_Ngrains(homog) ! only one set of Ngrains (other IPs are plain copies) else dGrains = homogenization_Ngrains(homog) * theMesh%elem%nIPs ! each IP has Ngrains endif Ngrains(homog,micro) = Ngrains(homog,micro) + dGrains ! total grain count Nelems(homog,micro) = Nelems(homog,micro) + 1_pInt ! total element count elemsOfHomogMicro(homog,micro)%p(Nelems(homog,micro)) = e ! remember elements active in this homog/micro pair enddo elementLooping allocate(volumeOfGrain(maxval(Ngrains)), source=0.0_pReal) ! reserve memory for maximum case allocate(phaseOfGrain(maxval(Ngrains)), source=0_pInt) ! reserve memory for maximum case allocate(textureOfGrain(maxval(Ngrains)), source=0_pInt) ! reserve memory for maximum case allocate(orientationOfGrain(3,maxval(Ngrains)),source=0.0_pReal) ! reserve memory for maximum case if (iand(myDebug,debug_levelBasic) /= 0_pInt) then write(6,'(/,a/)') ' MATERIAL grain population' write(6,'(a32,1x,a32,1x,a6)') 'homogenization_name','microstructure_name','grain#' endif homogenizationLoop: do homog = 1_pInt,size(config_homogenization) dGrains = homogenization_Ngrains(homog) ! grain number per material point microstructureLoop: do micro = 1_pInt,size(config_microstructure) ! all pairs of homog and micro activePair: if (Ngrains(homog,micro) > 0_pInt) then myNgrains = Ngrains(homog,micro) ! assign short name for total number of grains to populate myNconstituents = microstructure_Nconstituents(micro) ! assign short name for number of constituents if (iand(myDebug,debug_levelBasic) /= 0_pInt) & write(6,'(/,a32,1x,a32,1x,i6)') homogenization_name(homog),microstructure_name(micro),myNgrains !-------------------------------------------------------------------------------------------------- ! calculate volume of each grain volumeOfGrain = 0.0_pReal grain = 0_pInt do hme = 1_pInt, Nelems(homog,micro) e = elemsOfHomogMicro(homog,micro)%p(hme) ! my combination of homog and micro, only perform calculations for elements with homog, micro combinations which is indexed in cpElemsindex if (microstructure_elemhomo(micro)) then ! homogeneous distribution of grains over each element's IPs volumeOfGrain(grain+1_pInt:grain+dGrains) = sum(mesh_ipVolume(1:theMesh%elem%nIPs,e))/& real(dGrains,pReal) ! each grain combines size of all IPs in that element grain = grain + dGrains ! wind forward by Ngrains@IP else forall (i = 1_pInt:theMesh%elem%nIPs) & ! loop over IPs volumeOfGrain(grain+(i-1)*dGrains+1_pInt:grain+i*dGrains) = & mesh_ipVolume(i,e)/real(dGrains,pReal) ! assign IPvolume/Ngrains@IP to all grains of IP grain = grain + theMesh%elem%nIPs * dGrains ! wind forward by Nips*Ngrains@IP endif enddo if (grain /= myNgrains) & call IO_error(0,el = homog,ip = micro,ext_msg = 'inconsistent grain count after volume calc') !-------------------------------------------------------------------------------------------------- ! divide myNgrains as best over constituents ! ! example: three constituents with fractions of 0.25, 0.25, and 0.5 distributed over 20 (microstructure) grains ! ! ***** ***** ********** ! NgrainsOfConstituent: 5, 5, 10 ! counters: ! |-----> grain (if constituent == 2) ! |--> constituentGrain (of constituent 2) ! NgrainsOfConstituent = 0_pInt ! reset counter of grains per constituent forall (i = 1_pInt:myNconstituents) & NgrainsOfConstituent(i) = nint(microstructure_fraction(i,micro)*real(myNgrains,pReal),pInt)! do rounding integer conversion do while (sum(NgrainsOfConstituent) /= myNgrains) ! total grain count over constituents wrong? sgn = sign(1_pInt, myNgrains - sum(NgrainsOfConstituent)) ! direction of required change extreme = 0.0_pReal t = 0_pInt do i = 1_pInt,myNconstituents ! find largest deviator 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 NgrainsOfConstituent(t) = NgrainsOfConstituent(t) + sgn ! change that by one enddo !-------------------------------------------------------------------------------------------------- ! assign phase and texture info phaseOfGrain = 0_pInt textureOfGrain = 0_pInt orientationOfGrain = 0.0_pReal texture: do i = 1_pInt,myNconstituents ! loop over constituents grain = sum(NgrainsOfConstituent(1_pInt:i-1_pInt)) ! set microstructure grain index of current constituent ! "grain" points to start of this constituent's grain population constituentGrain = 0_pInt ! constituent grain index phaseID = microstructure_phase(i,micro) textureID = microstructure_texture(i,micro) phaseOfGrain (grain+1_pInt:grain+NgrainsOfConstituent(i)) = phaseID ! assign resp. phase textureOfGrain(grain+1_pInt:grain+NgrainsOfConstituent(i)) = textureID ! assign resp. texture myNorientations = ceiling(real(NgrainsOfConstituent(i),pReal)/& real(texture_symmetry(textureID),pReal),pInt) ! max number of unique orientations (excl. symmetry) !-------------------------------------------------------------------------------------------------- ! has texture components gauss: do t = 1_pInt,texture_Ngauss(textureID) ! loop over Gauss components do g = 1_pInt,int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID),pInt) ! loop over required grain count orientationOfGrain(:,grain+constituentGrain+g) = & math_sampleGaussOri(texture_Gauss(1:3,t,textureID),& texture_Gauss( 4,t,textureID)) enddo constituentGrain = & constituentGrain + int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID)) ! advance counter for grains of current constituent enddo gauss fiber: do t = 1_pInt,texture_Nfiber(textureID) ! loop over fiber components do g = 1_pInt,int(real(myNorientations,pReal)*texture_Fiber(6,t,textureID),pInt) ! loop over required grain count orientationOfGrain(:,grain+constituentGrain+g) = & math_sampleFiberOri(texture_Fiber(1:2,t,textureID),& texture_Fiber(3:4,t,textureID),& texture_Fiber( 5,t,textureID)) enddo constituentGrain = & constituentGrain + int(real(myNorientations,pReal)*texture_fiber(6,t,textureID),pInt) ! advance counter for grains of current constituent enddo fiber random: do constituentGrain = constituentGrain+1_pInt,myNorientations ! fill remainder with random orientationOfGrain(:,grain+constituentGrain) = math_sampleRandomOri() enddo random !-------------------------------------------------------------------------------------------------- ! ...texture transformation do j = 1_pInt,myNorientations ! loop over each "real" orientation orientationOfGrain(1:3,grain+j) = math_RtoEuler( & ! translate back to Euler angles math_mul33x33( & ! pre-multiply math_EulertoR(orientationOfGrain(1:3,grain+j)), & ! face-value orientation texture_transformation(1:3,1:3,textureID) & ! and transformation matrix ) & ) enddo !-------------------------------------------------------------------------------------------------- ! ...sample symmetry symExtension = texture_symmetry(textureID) - 1_pInt if (symExtension > 0_pInt) then ! sample symmetry (number of additional equivalent orientations) constituentGrain = myNorientations ! start right after "real" orientations do j = 1_pInt,myNorientations ! loop over each "real" orientation symOrientation = math_symmetricEulers(texture_symmetry(textureID), & orientationOfGrain(1:3,grain+j)) ! get symmetric equivalents e = min(symExtension,NgrainsOfConstituent(i)-constituentGrain) ! do not overshoot end of constituent grain array if (e > 0_pInt) then orientationOfGrain(1:3,grain+constituentGrain+1: & grain+constituentGrain+e) = & symOrientation(1:3,1:e) constituentGrain = constituentGrain + e ! remainder shrinks by e endif enddo endif !-------------------------------------------------------------------------------------------------- ! shuffle grains within current constituent do j = 1_pInt,NgrainsOfConstituent(i)-1_pInt ! walk thru grains of current constituent call random_number(rnd) t = nint(rnd*real(NgrainsOfConstituent(i)-j,pReal)+real(j,pReal)+0.5_pReal,pInt) ! select a grain in remaining list m = phaseOfGrain(grain+t) ! exchange current with random phaseOfGrain(grain+t) = phaseOfGrain(grain+j) phaseOfGrain(grain+j) = m m = textureOfGrain(grain+t) ! exchange current with random textureOfGrain(grain+t) = textureOfGrain(grain+j) textureOfGrain(grain+j) = m orientation = orientationOfGrain(1:3,grain+t) ! exchange current with random orientationOfGrain(1:3,grain+t) = orientationOfGrain(1:3,grain+j) orientationOfGrain(1:3,grain+j) = orientation enddo enddo texture !< @todo calc fraction after weighing with volumePerGrain, exchange in MC steps to improve result (humbug at the moment) !-------------------------------------------------------------------------------------------------- ! distribute grains of all constituents as accurately as possible to given constituent fractions ip = 0_pInt currentGrainOfConstituent = 0_pInt do hme = 1_pInt, Nelems(homog,micro) e = elemsOfHomogMicro(homog,micro)%p(hme) ! only perform calculations for elements with homog, micro combinations which is indexed in cpElemsindex if (microstructure_elemhomo(micro)) then ! homogeneous distribution of grains over each element's IPs m = 1_pInt ! process only first IP else m = theMesh%elem%nIPs endif do i = 1_pInt, m ! loop over necessary IPs ip = ip + 1_pInt ! keep track of total ip count ipGrain = 0_pInt ! count number of grains assigned at this IP randomOrder = math_range(microstructure_maxNconstituents) ! start out with ordered sequence of constituents call random_number(rndArray) ! as many rnd numbers as (max) constituents do j = 1_pInt, myNconstituents - 1_pInt ! loop over constituents ... r = nint(rndArray(j)*real(myNconstituents-j,pReal)+real(j,pReal)+0.5_pReal,pInt) ! ... select one in remaining list c = randomOrder(r) ! ... call it "c" randomOrder(r) = randomOrder(j) ! ... and exchange with present position in constituent list grain = sum(NgrainsOfConstituent(1:c-1_pInt)) ! figure out actual starting index in overall/consecutive grain population do g = 1_pInt, min(dGrains-ipGrain, & ! leftover number of grains at this IP max(0_pInt, & ! no negative values nint(real(ip * dGrains * NgrainsOfConstituent(c)) / & ! fraction of grains scaled to this constituent... real(myNgrains),pInt) - & ! ...minus those already distributed currentGrainOfConstituent(c))) ipGrain = ipGrain + 1_pInt ! advance IP grain counter currentGrainOfConstituent(c) = currentGrainOfConstituent(c) + 1_pInt ! advance index of grain population for constituent c material_volume(ipGrain,i,e) = volumeOfGrain(grain+currentGrainOfConstituent(c)) ! assign properties material_phase(ipGrain,i,e) = phaseOfGrain(grain+currentGrainOfConstituent(c)) material_texture(ipGrain,i,e) = textureOfGrain(grain+currentGrainOfConstituent(c)) material_EulerAngles(1:3,ipGrain,i,e) = orientationOfGrain(1:3,grain+currentGrainOfConstituent(c)) enddo; enddo c = randomOrder(microstructure_Nconstituents(micro)) ! look up constituent remaining after random shuffling grain = sum(NgrainsOfConstituent(1:c-1_pInt)) ! figure out actual starting index in overall/consecutive grain population do ipGrain = ipGrain + 1_pInt, dGrains ! ensure last constituent fills up to dGrains currentGrainOfConstituent(c) = currentGrainOfConstituent(c) + 1_pInt material_volume(ipGrain,i,e) = volumeOfGrain(grain+currentGrainOfConstituent(c)) material_phase(ipGrain,i,e) = phaseOfGrain(grain+currentGrainOfConstituent(c)) material_texture(ipGrain,i,e) = textureOfGrain(grain+currentGrainOfConstituent(c)) material_EulerAngles(1:3,ipGrain,i,e) = orientationOfGrain(1:3,grain+currentGrainOfConstituent(c)) enddo enddo do i = i, theMesh%elem%nIPs ! loop over IPs to (possibly) distribute copies from first IP material_volume (1_pInt:dGrains,i,e) = material_volume (1_pInt:dGrains,1,e) material_phase (1_pInt:dGrains,i,e) = material_phase (1_pInt:dGrains,1,e) material_texture(1_pInt:dGrains,i,e) = material_texture(1_pInt:dGrains,1,e) material_EulerAngles(1:3,1_pInt:dGrains,i,e) = material_EulerAngles(1:3,1_pInt:dGrains,1,e) enddo enddo endif activePair enddo microstructureLoop enddo homogenizationLoop deallocate(texture_transformation) deallocate(elemsOfHomogMicro) call config_deallocate('material.config/microstructure') end subroutine material_populateGrains end module material