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DAMASK_EICMD
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more error checking

This commit is contained in:
Martin Diehl 2019-09-20 18:16:08 -07:00
parent c1d1c83088
commit 09c1150e3c
2 changed files with 23 additions and 21 deletions
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2
src/IO.f90
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@ -649,6 +649,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'trans_lattice_structure not possible' msg = 'trans_lattice_structure not possible'
case (133) case (133)
msg = 'transformed hex lattice structure with invalid c/a ratio' msg = 'transformed hex lattice structure with invalid c/a ratio'
case (134)
msg = 'negative lattice parameter'
case (135) case (135)
msg = 'zero entry on stiffness diagonal' msg = 'zero entry on stiffness diagonal'
case (136) case (136)

42
src/lattice.f90
View File

@ -950,7 +950,7 @@ end function lattice_C66_twin
!> @brief Rotated elasticity matrices for transformation in 66-vector notation !> @brief Rotated elasticity matrices for transformation in 66-vector notation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_C66_trans(Ntrans,C_parent66,structure_target, & function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
CoverA_trans,a_bcc,a_fcc) cOverA_trans,a_bcc,a_fcc)
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=*), intent(in) :: structure_target !< lattice structure character(len=*), intent(in) :: structure_target !< lattice structure
@ -960,18 +960,16 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66 real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66
real(pReal), dimension(3,3,sum(Ntrans)) :: Q,S real(pReal), dimension(3,3,sum(Ntrans)) :: Q,S
type(rotation) :: R type(rotation) :: R
real(pReal) :: a_bcc, a_fcc, CoverA_trans real(pReal) :: a_bcc, a_fcc, cOverA_trans
integer :: i integer :: i
if (len_trim(structure_target) /= 3) & if (len_trim(structure_target) /= 3) &
call IO_error(137,ext_msg='lattice_C66_trans (target): '//trim(structure_target)) call IO_error(137,ext_msg='lattice_C66_trans (target): '//trim(structure_target))
!ToDo: add checks for CoverA_trans,a_fcc,a_bcc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! elasticity matrix of the target phase in cube orientation ! elasticity matrix of the target phase in cube orientation
if (structure_target(1:3) == 'hex') then if (structure_target(1:3) == 'hex') then
if (CoverA_trans < 1.0_pReal .or. CoverA_trans > 2.0_pReal) & if (cOverA_trans < 1.0_pReal .or. cOverA_trans > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_C66_trans: '//trim(structure_target)) call IO_error(131,ext_msg='lattice_C66_trans: '//trim(structure_target))
C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pReal*C_parent66(4,4))/2.0_pReal C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pReal*C_parent66(4,4))/2.0_pReal
C_bar66(1,2) = (C_parent66(1,1) + 5.0_pReal*C_parent66(1,2) - 2.0_pReal*C_parent66(4,4))/6.0_pReal C_bar66(1,2) = (C_parent66(1,1) + 5.0_pReal*C_parent66(1,2) - 2.0_pReal*C_parent66(4,4))/6.0_pReal
@ -985,12 +983,14 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
C_target_unrotated66(1,2) = C_bar66(1,2) + C_bar66(1,4)**2.0_pReal/C_bar66(4,4) C_target_unrotated66(1,2) = C_bar66(1,2) + C_bar66(1,4)**2.0_pReal/C_bar66(4,4)
C_target_unrotated66(1,3) = C_bar66(1,3) C_target_unrotated66(1,3) = C_bar66(1,3)
C_target_unrotated66(3,3) = C_bar66(3,3) C_target_unrotated66(3,3) = C_bar66(3,3)
C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2.0_pReal/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2))) C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2.0_pReal/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2)))
C_target_unrotated66 = lattice_symmetrizeC66(LATTICE_HEX_ID,C_target_unrotated66) C_target_unrotated66 = lattice_symmetrizeC66(LATTICE_HEX_ID,C_target_unrotated66)
elseif (structure_target(1:3) == 'bcc') then elseif (structure_target(1:3) == 'bcc') then
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(structure_target))
C_target_unrotated66 = C_parent66 C_target_unrotated66 = C_parent66
else else
call IO_error(137,ext_msg='lattice_C66_trans (target): '//trim(structure_target)) call IO_error(137,ext_msg='lattice_C66_trans : '//trim(structure_target))
endif endif
do i = 1, 6 do i = 1, 6
@ -998,7 +998,7 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
call IO_error(135,el=i,ext_msg='matrix diagonal "el"ement in transformation') call IO_error(135,el=i,ext_msg='matrix diagonal "el"ement in transformation')
enddo enddo
call buildTransformationSystem(Q,S,Ntrans,CoverA_trans,a_fcc,a_bcc) call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_fcc,a_bcc)
do i = 1, sum(Ntrans) do i = 1, sum(Ntrans)
call R%fromMatrix(Q(1:3,1:3,i)) call R%fromMatrix(Q(1:3,1:3,i))
@ -1794,7 +1794,7 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
call IO_error(0,i,ext_msg = 'dilatational Schmid matrix for twin') call IO_error(0,i,ext_msg = 'dilatational Schmid matrix for twin')
enddo enddo
end function lattice_SchmidMatrix_twin end function lattice_SchmidMatrix_twin
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -1804,19 +1804,23 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc) result(SchmidMatrix) function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc) result(SchmidMatrix)
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
real(pReal), intent(in) :: cOverA !< c/a ratio
character(len=*), intent(in) :: structure_target !< lattice structure character(len=*), intent(in) :: structure_target !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
real(pReal), dimension(3,3,sum(Ntrans)):: devNull real(pReal), dimension(3,3,sum(Ntrans)):: devNull
real(pReal) :: a_bcc, a_fcc real(pReal) :: a_bcc, a_fcc
if (len_trim(structure_target) /= 3) & if (len_trim(structure_target) /= 3) &
call IO_error(137,ext_msg='lattice_SchmidMatrix_trans (target): '//trim(structure_target)) call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
if (structure_target(1:3) /= 'bcc' .and. structure_target(1:3) /= 'hex') & if (structure_target(1:3) /= 'bcc' .and. structure_target(1:3) /= 'hex') &
call IO_error(137,ext_msg='lattice_SchmidMatrix_trans (target): '//trim(structure_target)) call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
!ToDo: add checks for CoverA_trans,a_fcc,a_bcc if (structure_target(1:3) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
if (structure_target(1:3) == 'bcc' .and. (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal)) &
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc) call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc)
@ -2138,7 +2142,7 @@ end function buildCoordinateSystem
!> @brief Helper function to define transformation systems !> @brief Helper function to define transformation systems
! Needed to calculate Schmid matrix and rotated stiffness matrices. ! Needed to calculate Schmid matrix and rotated stiffness matrices.
! @details: set c/a = 0.0 for fcc -> bcc transformation ! @details: set c/a = 0.0 for fcc -> bcc transformation
! set a_bcc = 0.0 for fcc -> hex transformation ! set a_Xcc = 0.0 for fcc -> hex transformation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc) subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
@ -2225,10 +2229,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
0.0, 0.0, 1.0, 45.0 & 0.0, 0.0, 1.0, 45.0 &
],shape(LATTICE_FCCTOBCC_BAINROT)) ],shape(LATTICE_FCCTOBCC_BAINROT))
if (size(Ntrans) < 1 .or. size(Ntrans) > 1) & if (a_bcc > 0.0_pReal .and. a_fcc > 0.0_pReal .and. dEq0(cOverA)) then ! fcc -> bcc transformation
call IO_error(0) !ToDo: define error
if (a_bcc > 0.0_pReal .and. dEq0(cOverA)) then ! fcc -> bcc transformation
do i = 1,sum(Ntrans) do i = 1,sum(Ntrans)
call R%fromAxisAngle(LATTICE_FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1) call R%fromAxisAngle(LATTICE_FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1)
call B%fromAxisAngle(LATTICE_FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1) call B%fromAxisAngle(LATTICE_FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1)
@ -2246,8 +2247,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
ss = MATH_I3 ss = MATH_I3
sd = MATH_I3 sd = MATH_I3
ss(1,3) = sqrt(2.0_pReal)/4.0_pReal ss(1,3) = sqrt(2.0_pReal)/4.0_pReal
if (cOverA > 1.0_pReal .and. cOverA < 2.0_pReal) & sd(3,3) = cOverA/sqrt(8.0_pReal/3.0_pReal)
sd(3,3) = cOverA/sqrt(8.0_pReal/3.0_pReal)
do i = 1,sum(Ntrans) do i = 1,sum(Ntrans)
x = LATTICE_FCCTOHEX_SYSTEMTRANS(1:3,i)/norm2(LATTICE_FCCTOHEX_SYSTEMTRANS(1:3,i)) x = LATTICE_FCCTOHEX_SYSTEMTRANS(1:3,i)/norm2(LATTICE_FCCTOHEX_SYSTEMTRANS(1:3,i))
@ -2259,7 +2259,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
S(1:3,1:3,i) = matmul(Q(1:3,1:3,i), matmul(matmul(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only S(1:3,1:3,i) = matmul(Q(1:3,1:3,i), matmul(matmul(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only
enddo enddo
else else
call IO_error(0) !ToDo: define error call IO_error(132,ext_msg='buildTransformationSystem')
endif endif
end subroutine buildTransformationSystem end subroutine buildTransformationSystem