diff --git a/src/material.f90 b/src/material.f90 index cd8a320fa..652cc30fb 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -8,6 +8,7 @@ module material use prec use config use results + use math use IO use rotations use discretization @@ -19,8 +20,12 @@ module material type :: tRotationContainer type(Rotation), dimension(:), allocatable :: data end type + type :: tTensorContainer + real(pReal), dimension(:,:,:), allocatable :: data + end type - type(tRotationContainer), dimension(:), allocatable :: material_orientation0 + + type(tRotationContainer), dimension(:), allocatable :: material_O_0 integer, dimension(:), allocatable, public, protected :: & homogenization_Nconstituents !< number of grains in each homogenization @@ -41,8 +46,9 @@ module material integer, dimension(:,:,:), allocatable, public, protected :: & ! (constituent,IP,elem) material_phaseMemberAt !TODO: remove public :: & + tTensorContainer, & tRotationContainer, & - material_orientation0, & + material_O_0, & material_init contains @@ -152,15 +158,15 @@ subroutine parse() enddo - allocate(material_orientation0(materials%length)) + allocate(material_O_0(materials%length)) do ma = 1, materials%length material => materials%get(ma) constituents => material%get('constituents') - allocate(material_orientation0(ma)%data(constituents%length)) + allocate(material_O_0(ma)%data(constituents%length)) do co = 1, constituents%length constituent => constituents%get(co) - call material_orientation0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4)) + call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4)) enddo enddo diff --git a/src/phase.f90 b/src/phase.f90 index d90f41ccc..effe189d3 100644 --- a/src/phase.f90 +++ b/src/phase.f90 @@ -26,12 +26,8 @@ module phase real(pReal), allocatable, dimension(:) :: phase_rho type(tRotationContainer), dimension(:), allocatable :: & - phase_orientation0, & - phase_orientation - - type :: tTensorContainer - real(pReal), dimension(:,:,:), allocatable :: data - end type + phase_O_0, & + phase_O type :: tNumerics integer :: & @@ -364,7 +360,7 @@ subroutine phase_init allocate(phase_lattice(phases%length)) allocate(phase_cOverA(phases%length),source=-1.0_pReal) allocate(phase_rho(phases%length)) - allocate(phase_orientation0(phases%length)) + allocate(phase_O_0(phases%length)) do ph = 1,phases%length phase => phases%get(ph) @@ -374,20 +370,20 @@ subroutine phase_init if (any(phase_lattice(ph) == ['hP','tI'])) & phase_cOverA(ph) = phase%get_asFloat('c/a') phase_rho(ph) = phase%get_asFloat('rho',defaultVal=0.0_pReal) - allocate(phase_orientation0(ph)%data(count(material_phaseID==ph))) + allocate(phase_O_0(ph)%data(count(material_phaseID==ph))) enddo do ce = 1, size(material_phaseID,2) ma = discretization_materialAt((ce-1)/discretization_nIPs+1) do co = 1,homogenization_Nconstituents(material_homogenizationID(ce)) ph = material_phaseID(co,ce) - phase_orientation0(ph)%data(material_phaseEntry(co,ce)) = material_orientation0(ma)%data(co) + phase_O_0(ph)%data(material_phaseEntry(co,ce)) = material_O_0(ma)%data(co) enddo enddo - allocate(phase_orientation(phases%length)) + allocate(phase_O(phases%length)) do ph = 1,phases%length - phase_orientation(ph)%data = phase_orientation0(ph)%data + phase_O(ph)%data = phase_O_0(ph)%data enddo call mechanical_init(materials,phases) @@ -577,10 +573,10 @@ subroutine crystallite_orientations(co,ip,el) ph = material_phaseID(co,(el-1)*discretization_nIPs + ip) en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip) - call phase_orientation(ph)%data(en)%fromMatrix(transpose(math_rotationalPart(mechanical_F_e(ph,en)))) + call phase_O(ph)%data(en)%fromMatrix(transpose(math_rotationalPart(mechanical_F_e(ph,en)))) if (plasticState(material_phaseAt(1,el))%nonlocal) & - call plastic_nonlocal_updateCompatibility(phase_orientation,material_phaseAt(1,el),ip,el) + call plastic_nonlocal_updateCompatibility(phase_O,material_phaseAt(1,el),ip,el) end subroutine crystallite_orientations @@ -602,7 +598,7 @@ function crystallite_push33ToRef(co,ce, tensor33) ph = material_phaseID(co,ce) en = material_phaseEntry(co,ce) - T = matmul(phase_orientation0(ph)%data(en)%asMatrix(),transpose(math_inv33(phase_F(co,ce)))) ! ToDo: initial orientation correct? + T = matmul(phase_O_0(ph)%data(en)%asMatrix(),transpose(math_inv33(phase_F(co,ce)))) ! ToDo: initial orientation correct? crystallite_push33ToRef = matmul(transpose(T),matmul(tensor33,T)) diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90 index c972ed3cd..0c1a99c55 100644 --- a/src/phase_mechanical.f90 +++ b/src/phase_mechanical.f90 @@ -265,7 +265,7 @@ module subroutine mechanical_init(materials,phases) do ph = 1, phases%length do en = 1, count(material_phaseID == ph) - 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) + phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_O_0(ph)%data(en)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005) phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) & / math_det33(phase_mechanical_Fp0(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal) phase_mechanical_Fi0(ph)%data(1:3,1:3,en) = math_I3 @@ -935,7 +935,7 @@ subroutine crystallite_results(group,ph) call results_writeDataset(phase_mechanical_S(ph)%data,group//'/mechanical/','S', & 'second Piola-Kirchhoff stress','Pa') case('O') - selected_rotations = select_rotations(phase_orientation(ph)%data) + selected_rotations = select_rotations(phase_O(ph)%data) call results_writeDataset(selected_rotations,group//'/mechanical',output_constituent(ph)%label(ou),& 'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)') call results_addAttribute('lattice',phase_lattice(ph),group//'/mechanical/'//output_constituent(ph)%label(ou)) diff --git a/src/phase_mechanical_plastic_nonlocal.f90 b/src/phase_mechanical_plastic_nonlocal.f90 index 9510d0b81..f7941c7e5 100644 --- a/src/phase_mechanical_plastic_nonlocal.f90 +++ b/src/phase_mechanical_plastic_nonlocal.f90 @@ -1402,8 +1402,8 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e) forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = 0.0_pReal elseif (prm%chi_GB >= 0.0_pReal) then !* GRAIN BOUNDARY - if (any(dNeq(phase_orientation0(ph)%data(en)%asQuaternion(), & - phase_orientation0(neighbor_phase)%data(neighbor_me)%asQuaternion())) .and. & + if (any(dNeq(phase_O_0(ph)%data(en)%asQuaternion(), & + phase_O_0(neighbor_phase)%data(neighbor_me)%asQuaternion())) .and. & plasticState(neighbor_phase)%nonlocal) & forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = sqrt(prm%chi_GB) else