consistent data structure
This commit is contained in:
Martin Diehl
parent
6d31f77deb
commit
d41f3a5490
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@ -20,7 +20,7 @@ module material
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type(Rotation), dimension(:), allocatable :: data
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end type
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type(tRotationContainer), dimension(:), allocatable :: material_orientation0_2
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type(tRotationContainer), dimension(:), allocatable :: material_orientation0
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integer, dimension(:), allocatable, public, protected :: &
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homogenization_Nconstituents !< number of grains in each homogenization
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@ -46,7 +46,7 @@ module material
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public :: &
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tRotationContainer, &
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material_orientation0_2, &
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material_orientation0, &
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material_init
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contains
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@ -161,14 +161,15 @@ subroutine parse()
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enddo
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allocate(material_orientation0_2(materials%length))
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allocate(material_orientation0(materials%length))
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do ma = 1, materials%length
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material => materials%get(ma)
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constituents => material%get('constituents')
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allocate(material_orientation0_2(ma)%data(constituents%length))
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allocate(material_orientation0(ma)%data(constituents%length))
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do co = 1, constituents%length
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call material_orientation0_2(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
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constituent => constituents%get(co)
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call material_orientation0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
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enddo
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enddo
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@ -23,9 +23,6 @@ module phase
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phase_orientation0, &
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phase_orientation
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type(rotation), dimension(:,:,:), allocatable :: &
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crystallite_orientation !< current orientation
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type :: tTensorContainer
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real(pReal), dimension(:,:,:), allocatable :: data
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end type
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@ -259,8 +256,7 @@ module phase
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ph, &
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i, &
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e
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type(rotation), dimension(1,discretization_nIPs,discretization_Nelems), intent(in) :: &
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orientation !< crystal orientation
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type(tRotationContainer), dimension(:), intent(in) :: orientation
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end subroutine plastic_nonlocal_updateCompatibility
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module subroutine plastic_dependentState(co,ip,el)
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@ -378,7 +374,7 @@ subroutine phase_init
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ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
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do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
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ph = material_phaseID(co,ce)
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phase_orientation0(ph)%data(material_phaseEntry(co,ce)) = material_orientation0_2(ma)%data(co)
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phase_orientation0(ph)%data(material_phaseEntry(co,ce)) = material_orientation0(ma)%data(co)
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enddo
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enddo
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@ -523,8 +519,6 @@ subroutine crystallite_init()
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iMax = discretization_nIPs
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eMax = discretization_Nelems
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allocate(crystallite_orientation(cMax,iMax,eMax))
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num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
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num%subStepMinCryst = num_crystallite%get_asFloat ('subStepMin', defaultVal=1.0e-3_pReal)
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@ -594,13 +588,16 @@ subroutine crystallite_orientations(co,ip,el)
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ip, & !< counter in integration point loop
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el !< counter in element loop
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integer :: ph, en
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call crystallite_orientation(co,ip,el)%fromMatrix(transpose(math_rotationalPart(&
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mechanical_F_e(material_phaseAt(co,el),material_phaseMemberAt(co,ip,el)))))
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ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
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en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
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call phase_orientation(ph)%data(en)%fromMatrix(transpose(math_rotationalPart(mechanical_F_e(ph,en))))
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if (plasticState(material_phaseAt(1,el))%nonlocal) &
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call plastic_nonlocal_updateCompatibility(crystallite_orientation, &
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material_phaseAt(1,el),ip,el)
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call plastic_nonlocal_updateCompatibility(phase_orientation,material_phaseAt(1,el),ip,el)
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end subroutine crystallite_orientations
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@ -248,18 +248,14 @@ module subroutine mechanical_init(materials,phases)
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phase => phases%get(ph)
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mech => phase%get('mechanical')
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#if defined(__GFORTRAN__)
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output_constituent(ph)%label = output_as1dString(mech)
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output_constituent(ph)%label = output_as1dString(mech)
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#else
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output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
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output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
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#endif
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enddo
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do el = 1, size(material_phaseMemberAt,3); do ip = 1, size(material_phaseMemberAt,2)
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do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
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material => materials%get(discretization_materialAt(el))
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ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
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en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
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do ph = 1, phases%length
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do en = 1, count(material_phaseID == ph)
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phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_orientation0(ph)%data(en)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
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phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) &
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@ -268,13 +264,12 @@ module subroutine mechanical_init(materials,phases)
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phase_mechanical_F0(ph)%data(1:3,1:3,en) = math_I3
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phase_mechanical_Fe(ph)%data(1:3,1:3,en) = math_inv33(matmul(phase_mechanical_Fi0(ph)%data(1:3,1:3,en), &
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phase_mechanical_Fp0(ph)%data(1:3,1:3,en))) ! assuming that euler angles are given in internal strain free configuration
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phase_mechanical_Fp(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
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phase_mechanical_Fi(ph)%data(1:3,1:3,en) = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
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phase_mechanical_F(ph)%data(1:3,1:3,en) = phase_mechanical_F0(ph)%data(1:3,1:3,en)
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phase_mechanical_Fp0(ph)%data(1:3,1:3,en))) ! assuming that euler angles are given in internal strain free configuration
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enddo
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enddo; enddo
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phase_mechanical_Fp(ph)%data = phase_mechanical_Fp0(ph)%data
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phase_mechanical_Fi(ph)%data = phase_mechanical_Fi0(ph)%data
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phase_mechanical_F(ph)%data = phase_mechanical_F0(ph)%data
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enddo
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! initialize elasticity
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@ -903,80 +898,71 @@ subroutine crystallite_results(group,ph)
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character(len=:), allocatable :: structureLabel
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call results_closeGroup(results_addGroup(group//'/mechanical'))
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call results_closeGroup(results_addGroup(group//'/mechanical'))
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do ou = 1, size(output_constituent(ph)%label)
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do ou = 1, size(output_constituent(ph)%label)
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select case (output_constituent(ph)%label(ou))
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case('F')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_F(ph)%data,'F',&
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'deformation gradient','1')
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case('F_e')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Fe(ph)%data,'F_e',&
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'elastic deformation gradient','1')
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case('F_p')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Fp(ph)%data,'F_p', &
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'plastic deformation gradient','1')
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case('F_i')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Fi(ph)%data,'F_i', &
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'inelastic deformation gradient','1')
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case('L_p')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Lp(ph)%data,'L_p', &
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'plastic velocity gradient','1/s')
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case('L_i')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Li(ph)%data,'L_i', &
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'inelastic velocity gradient','1/s')
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case('P')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_P(ph)%data,'P', &
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'first Piola-Kirchhoff stress','Pa')
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case('S')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_S(ph)%data,'S', &
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'second Piola-Kirchhoff stress','Pa')
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case('O')
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select case(lattice_structure(ph))
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case(lattice_ISO_ID)
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structureLabel = 'aP'
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case(lattice_FCC_ID)
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structureLabel = 'cF'
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case(lattice_BCC_ID)
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structureLabel = 'cI'
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case(lattice_BCT_ID)
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structureLabel = 'tI'
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case(lattice_HEX_ID)
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structureLabel = 'hP'
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case(lattice_ORT_ID)
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structureLabel = 'oP'
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end select
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selected_rotations = select_rotations(crystallite_orientation,ph)
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call results_writeDataset(group//'/mechanical',selected_rotations,output_constituent(ph)%label(ou),&
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'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)')
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call results_addAttribute('lattice',structureLabel,group//'/mechanical/'//output_constituent(ph)%label(ou))
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end select
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enddo
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select case (output_constituent(ph)%label(ou))
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case('F')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_F(ph)%data,'F',&
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'deformation gradient','1')
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case('F_e')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Fe(ph)%data,'F_e',&
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'elastic deformation gradient','1')
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case('F_p')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Fp(ph)%data,'F_p', &
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'plastic deformation gradient','1')
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case('F_i')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Fi(ph)%data,'F_i', &
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'inelastic deformation gradient','1')
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case('L_p')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Lp(ph)%data,'L_p', &
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'plastic velocity gradient','1/s')
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case('L_i')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_Li(ph)%data,'L_i', &
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'inelastic velocity gradient','1/s')
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case('P')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_P(ph)%data,'P', &
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'first Piola-Kirchhoff stress','Pa')
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case('S')
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call results_writeDataset(group//'/mechanical/',phase_mechanical_S(ph)%data,'S', &
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'second Piola-Kirchhoff stress','Pa')
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case('O')
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select case(lattice_structure(ph))
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case(lattice_ISO_ID)
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structureLabel = 'aP'
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case(lattice_FCC_ID)
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structureLabel = 'cF'
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case(lattice_BCC_ID)
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structureLabel = 'cI'
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case(lattice_BCT_ID)
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structureLabel = 'tI'
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case(lattice_HEX_ID)
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structureLabel = 'hP'
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case(lattice_ORT_ID)
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structureLabel = 'oP'
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end select
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selected_rotations = select_rotations(phase_orientation(ph)%data)
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call results_writeDataset(group//'/mechanical',selected_rotations,output_constituent(ph)%label(ou),&
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'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)')
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call results_addAttribute('lattice',structureLabel,group//'/mechanical/'//output_constituent(ph)%label(ou))
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end select
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enddo
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contains
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!--------------------------------------------------------------------------------------------------
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!> @brief select rotations for output
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!> @brief Convert orientation for output: ToDo: implement in HDF5/results
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!--------------------------------------------------------------------------------------------------
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function select_rotations(dataset,ph)
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function select_rotations(dataset)
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integer, intent(in) :: ph
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type(rotation), dimension(:,:,:), intent(in) :: dataset
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real(pReal), dimension(4,count(material_phaseID==ph)) :: select_rotations
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integer :: el,ip,co,j
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type(rotation), dimension(:), intent(in) :: dataset
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real(pReal), dimension(4,size(dataset,1)) :: select_rotations
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integer :: en
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j=0
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do el = 1, size(material_phaseAt,2)
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do ip = 1, discretization_nIPs
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do co = 1, size(material_phaseAt,1) !ToDo: this needs to be changed for varying Ngrains
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if (material_phaseAt(co,el) == ph) then
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j = j + 1
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select_rotations(1:4,j) = dataset(co,ip,el)%asQuaternion()
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endif
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enddo
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enddo
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do en = 1, size(dataset,1)
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select_rotations(:,en) = dataset(en)%asQuaternion()
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enddo
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end function select_rotations
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@ -1394,7 +1394,7 @@ end function rhoDotFlux
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!--------------------------------------------------------------------------------------------------
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module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
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type(rotation), dimension(1,discretization_nIPs,discretization_Nelems), intent(in) :: &
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type(tRotationContainer), dimension(:), intent(in) :: &
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orientation ! crystal orientation
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integer, intent(in) :: &
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ph, &
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@ -1464,7 +1464,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
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!* the number of compatible slip systems is minimized with the sum of the original compatibility values exceeding one.
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!* Finally the smallest compatibility value is decreased until the sum is exactly equal to one.
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!* All values below the threshold are set to zero.
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mis = orientation(1,i,e)%misorientation(orientation(1,neighbor_i,neighbor_e))
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mis = orientation(ph)%data(en)%misorientation(orientation(neighbor_phase)%data(neighbor_me))
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mySlipSystems: do s1 = 1,ns
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neighborSlipSystems: do s2 = 1,ns
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my_compatibility(1,s2,s1,n) = math_inner(prm%slip_normal(1:3,s1), &
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