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more sanity checks 

structure string can be now of arbitrary length (technically)
only fcc,hex,bcc,bct,ort are accepted labels
This commit is contained in:
Martin Diehl 2019-01-25 13:42:38 +01:00
parent 59a329b1ef
commit 99ef353446
1 changed files with 102 additions and 55 deletions
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157
src/lattice.f90
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@ -869,8 +869,8 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
math_mul33x3, &
math_trace33, &
math_symmetric33, &
math_Mandel33to6, &
math_Mandel3333to66, &
math_sym33to6, &
math_sym3333to66, &
math_Voigt66to3333, &
math_axisAngleToR, &
INRAD, &
@ -908,7 +908,7 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
+ 6.0_pReal*lattice_C66(1,2,myPhase) &
+ 2.0_pReal*lattice_C66(4,4,myPhase))! C12iso/(C11iso+C12iso) with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_C3333(1:3,1:3,1:3,1:3,myPhase) = math_Voigt66to3333(lattice_C66(1:6,1:6,myPhase)) ! Literature data is Voigt
lattice_C66(1:6,1:6,myPhase) = math_Mandel3333to66(lattice_C3333(1:3,1:3,1:3,1:3,myPhase)) ! DAMASK uses Mandel
lattice_C66(1:6,1:6,myPhase) = math_sym3333to66(lattice_C3333(1:3,1:3,1:3,1:3,myPhase)) ! DAMASK uses Mandel-weighting
do i = 1_pInt, 6_pInt
if (abs(lattice_C66(i,i,myPhase))<tol_math_check) &
call IO_error(135_pInt,el=i,ip=myPhase,ext_msg='matrix diagonal "el"ement of phase "ip"')
@ -1056,14 +1056,14 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
enddo
do j = 1_pInt,1_pInt+2_pInt*lattice_NnonSchmid(myPhase)
lattice_Sslip_v(1:6,j,i,myPhase) = &
math_Mandel33to6(math_symmetric33(lattice_Sslip(1:3,1:3,j,i,myPhase)))
math_sym33to6(math_symmetric33(lattice_Sslip(1:3,1:3,j,i,myPhase)))
enddo
enddo
do i = 1_pInt,myNcleavage ! store slip system vectors and Schmid matrix for my structure
do j = 1_pInt,3_pInt
lattice_Scleavage_v(1:6,j,i,myPhase) = &
math_Mandel33to6(math_symmetric33(lattice_Scleavage(1:3,1:3,j,i,myPhase)))
math_sym33to6(math_symmetric33(lattice_Scleavage(1:3,1:3,j,i,myPhase)))
enddo
enddo
@ -1366,11 +1366,14 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
4 &
],pInt),[LATTICE_HEX_NTWIN]) ! indicator to formulas below
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_characteristicShear_Twin: '//trim(structure))
a = 0_pInt
myFamilies: do mf = 1_pInt,size(Ntwin,1)
mySystems: do ms = 1_pInt,Ntwin(mf)
a = a + 1_pInt
select case(trim(structure))
select case(structure(1:3))
case('fcc','bcc')
characteristicShear(a) = 0.5_pReal*sqrt(2.0_pReal)
case('hex')
@ -1397,7 +1400,7 @@ end function lattice_characteristicShear_Twin
!--------------------------------------------------------------------------------------------------
!> @brief Rotated elasticity matrices for twinning in Mandel notation
!> @brief Rotated elasticity matrices for twinning in 66-vector notation
!--------------------------------------------------------------------------------------------------
function lattice_C66_twin(Ntwin,C66,structure,CoverA)
use IO, only: &
@ -1405,8 +1408,8 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
use math, only: &
INRAD, &
math_axisAngleToR, &
math_Mandel3333to66, &
math_Mandel66to3333, &
math_sym3333to66, &
math_66toSym3333, &
math_rotate_forward3333
implicit none
@ -1420,15 +1423,18 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
real(pReal), dimension(3,3) :: R
integer(pInt) :: i
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_C66_twin: '//trim(structure))
select case(trim(structure))
select case(structure(1:3))
case('fcc')
coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_FCC_NSLIPSYSTEM,LATTICE_FCC_SYSTEMTWIN,&
trim(structure),0.0_pReal)
case('bcc')
coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_BCC_NSLIPSYSTEM,LATTICE_BCC_SYSTEMTWIN,&
trim(structure),0.0_pReal)
case('hex','hexagonal') !ToDo: "No alias policy": long or short?
case('hex')
coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_HEX_NSLIPSYSTEM,LATTICE_HEX_SYSTEMTWIN,&
'hex',cOverA)
case default
@ -1437,18 +1443,17 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
do i = 1, sum(Ntwin)
R = math_axisAngleToR(coordinateSystem(1:3,2,i), 180.0_pReal * INRAD) ! ToDo: Why always 180 deg?
lattice_C66_twin(1:6,1:6,i) = math_Mandel3333to66(math_rotate_forward3333(math_Mandel66to3333(C66),R))
lattice_C66_twin(1:6,1:6,i) = math_sym3333to66(math_rotate_forward3333(math_66toSym3333(C66),R))
enddo
end function lattice_C66_twin
!--------------------------------------------------------------------------------------------------
!> @brief Rotated elasticity matrices for transformation in Mandel notation
!> @brief Rotated elasticity matrices for transformation in 66-vector notation
!> ToDo: Completely untested and incomplete and undocumented
!--------------------------------------------------------------------------------------------------
function lattice_C66_trans(Ntrans,C_parent66, &
structure_target, &
CoverA_trans,a_bcc,a_fcc)
function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
CoverA_trans,a_bcc,a_fcc)
use prec, only: &
tol_math_check
use IO, only: &
@ -1465,21 +1470,25 @@ function lattice_C66_trans(Ntrans,C_parent66, &
math_crossproduct
implicit none
integer(pInt), dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=*), intent(in) :: &
integer(pInt), dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=*), intent(in) :: &
structure_target !< lattice structure
real(pReal), dimension(6,6), intent(in) :: C_parent66
real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66
real(pReal), dimension(3,3,3,3) :: C_target_unrotated
real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
real(pReal), dimension(3,3,sum(Ntrans)) :: Q,S
real(pReal) :: a_bcc, a_fcc, CoverA_trans
real(pReal), dimension(6,6), intent(in) :: C_parent66
real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66
real(pReal), dimension(3,3,3,3) :: C_target_unrotated
real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
real(pReal), dimension(3,3,sum(Ntrans)) :: Q,S
real(pReal) :: a_bcc, a_fcc, CoverA_trans
integer(pInt) :: i
if (len_trim(structure_target) /= 3_pInt) &
call IO_error(137_pInt,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
if (trim(structure_target) == 'hex') then
if (structure_target(1:3) == 'hex') then
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(3,3) = (C_parent66(1,1) + 2.0_pReal*C_parent66(1,2) + 4.0_pReal*C_parent66(4,4))/3.0_pReal
@ -1494,10 +1503,10 @@ function lattice_C66_trans(Ntrans,C_parent66, &
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 = lattice_symmetrizeC66(LATTICE_HEX_ID,C_target_unrotated66)
elseif (trim(structure_target) == 'bcc') then
elseif (structure_target(1:3) == 'bcc') then
C_target_unrotated66 = C_parent66
else
write(6,*) "Mist"
call IO_error(137_pInt,ext_msg='lattice_C66_trans (target): '//trim(structure_target))
endif
@ -1511,7 +1520,7 @@ function lattice_C66_trans(Ntrans,C_parent66, &
do i = 1, sum(Ntrans)
lattice_C66_trans(1:6,1:6,i) = math_Mandel3333to66(math_rotate_forward3333(C_target_unrotated,Q(1:3,1:3,i)))
enddo
end function
end function lattice_C66_trans
!--------------------------------------------------------------------------------------------------
@ -1584,14 +1593,17 @@ function lattice_interaction_SlipSlip(Nslip,interactionValues,structure) result(
integer(pInt), dimension(:), allocatable :: NslipMax
integer(pInt), dimension(:,:), allocatable :: interactionTypes
select case(structure)
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_interaction_SlipSlip: '//trim(structure))
select case(structure(1:3))
case('fcc')
interactionTypes = LATTICE_FCC_INTERACTIONSLIPSLIP
NslipMax = LATTICE_FCC_NSLIPSYSTEM
case('bcc')
interactionTypes = LATTICE_BCC_INTERACTIONSLIPSLIP
NslipMax = LATTICE_BCC_NSLIPSYSTEM
case('hex','hexagonal') ! ToDo: "No alias policy": long or short?
case('hex')
interactionTypes = LATTICE_HEX_INTERACTIONSLIPSLIP
NslipMax = LATTICE_HEX_NSLIPSYSTEM
case('bct')
@ -1688,14 +1700,17 @@ function lattice_interaction_TwinTwin(Ntwin,interactionValues,structure) result(
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16 &
],pInt),shape(HEX_INTERACTIONTWINTWIN),order=[2,1]) !< Twin-twin interaction types for hex
select case(structure)
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_interaction_TwinTwin: '//trim(structure))
select case(structure(1:3))
case('fcc')
interactionTypes = FCC_INTERACTIONTWINTWIN
NtwinMax = LATTICE_FCC_NTWINSYSTEM
case('bcc')
interactionTypes = BCC_INTERACTIONTWINTWIN
NtwinMax = LATTICE_BCC_NTWINSYSTEM
case('hex','hexagonal') ! ToDo: "No alias policy": long or short?
case('hex')
interactionTypes = HEX_INTERACTIONTWINTWIN
NtwinMax = LATTICE_HEX_NTWINSYSTEM
case default
@ -1740,7 +1755,10 @@ function lattice_interaction_TransTrans(Ntrans,interactionValues,structure) resu
2,2,2,2,2,2,2,2,2,1,1,1 &
],pInt),shape(FCC_INTERACTIONTRANSTRANS),order=[2,1]) !< Trans-trans interaction types for fcc
if (trim(structure) == 'fcc') then
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_interaction_TransTrans: '//trim(structure))
if(structure(1:3) == 'fcc') then
interactionTypes = FCC_INTERACTIONTRANSTRANS
NtransMax = LATTICE_FCC_NTRANSSYSTEM
else
@ -1870,8 +1888,10 @@ function lattice_interaction_SlipTwin(Nslip,Ntwin,interactionValues,structure) r
!
],pInt),shape(HEX_INTERACTIONSLIPTWIN),order=[2,1]) !< Slip-twin interaction types for hex
select case(structure)
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_interaction_SlipTwin: '//trim(structure))
select case(structure(1:3))
case('fcc')
interactionTypes = FCC_INTERACTIONSLIPTWIN
NslipMax = LATTICE_FCC_NSLIPSYSTEM
@ -1880,7 +1900,7 @@ function lattice_interaction_SlipTwin(Nslip,Ntwin,interactionValues,structure) r
interactionTypes = BCC_INTERACTIONSLIPTWIN
NslipMax = LATTICE_BCC_NSLIPSYSTEM
NtwinMax = LATTICE_BCC_NTWINSYSTEM
case('hex','hexagonal') ! ToDo: "No alias policy": long or short?
case('hex')
interactionTypes = HEX_INTERACTIONSLIPTWIN
NslipMax = LATTICE_HEX_NSLIPSYSTEM
NtwinMax = LATTICE_HEX_NTWINSYSTEM
@ -1936,7 +1956,10 @@ function lattice_interaction_SlipTrans(Nslip,Ntrans,interactionValues,structure)
4,4,4,4,4,4,4,4,4,4,4,4 &
],pInt),shape(FCC_INTERACTIONSLIPTRANS),order=[2,1]) !< Slip-trans interaction types for fcc
select case(structure)
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_interaction_SlipTrans: '//trim(structure))
select case(structure(1:3))
case('fcc')
interactionTypes = FCC_INTERACTIONSLIPTRANS
NslipMax = LATTICE_FCC_NSLIPSYSTEM
@ -2005,8 +2028,11 @@ function lattice_interaction_TwinSlip(Ntwin,Nslip,interactionValues,structure) r
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24 &
],pInt),shape(HEX_INTERACTIONTWINSLIP),order=[2,1]) !< Twin-twin interaction types for hex
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_interaction_TwinSlip: '//trim(structure))
select case(structure)
select case(structure(1:3))
case('fcc')
interactionTypes = FCC_INTERACTIONTWINSLIP
NtwinMax = LATTICE_FCC_NTWINSYSTEM
@ -2015,7 +2041,7 @@ function lattice_interaction_TwinSlip(Ntwin,Nslip,interactionValues,structure) r
interactionTypes = BCC_INTERACTIONTWINSLIP
NtwinMax = LATTICE_BCC_NTWINSYSTEM
NslipMax = LATTICE_BCC_NSLIPSYSTEM
case('hex','hexagonal') ! ToDo: "No alias policy": long or short?
case('hex')
interactionTypes = HEX_INTERACTIONTWINSLIP
NtwinMax = LATTICE_HEX_NTWINSYSTEM
NslipMax = LATTICE_HEX_NSLIPSYSTEM
@ -2051,15 +2077,18 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
real(pReal), dimension(:,:), allocatable :: slipSystems
integer(pInt), dimension(:), allocatable :: NslipMax
integer(pInt) :: i
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_SchmidMatrix_slip: '//trim(structure))
select case(structure)
select case(structure(1:3))
case('fcc')
NslipMax = LATTICE_FCC_NSLIPSYSTEM
slipSystems = LATTICE_FCC_SYSTEMSLIP
case('bcc')
NslipMax = LATTICE_BCC_NSLIPSYSTEM
slipSystems = LATTICE_BCC_SYSTEMSLIP
case('hex','hexagonal') ! ToDo: "No alias policy": long or short?
case('hex')
NslipMax = LATTICE_HEX_NSLIPSYSTEM
slipSystems = LATTICE_HEX_SYSTEMSLIP
case('bct')
@ -2109,14 +2138,17 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
integer(pInt), dimension(:), allocatable :: NtwinMax
integer(pInt) :: i
select case(structure)
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_SchmidMatrix_twin: '//trim(structure))
select case(structure(1:3))
case('fcc')
NtwinMax = LATTICE_FCC_NTWINSYSTEM
twinSystems = LATTICE_FCC_SYSTEMTWIN
case('bcc')
NtwinMax = LATTICE_BCC_NTWINSYSTEM
twinSystems = LATTICE_BCC_SYSTEMTWIN
case('hex','hexagonal') !ToDo: "No alias policy": long or short?
case('hex')
NtwinMax = LATTICE_HEX_NTWINSYSTEM
twinSystems = LATTICE_HEX_SYSTEMTWIN
case default
@ -2162,11 +2194,17 @@ function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc)
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
real(pReal) :: a_bcc, a_fcc
! ToDo: Error checking!!!!!!!!!!!!!!!!!!!
if (len_trim(structure_target) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_SchmidMatrix_trans (target): '//trim(structure_target))
if (structure_target(1:3) /= 'bcc' .and. structure_target(1:3) /= 'hex') &
call IO_error(137_pInt,ext_msg='lattice_SchmidMatrix_trans (target): '//trim(structure_target))
!ToDo: add checks for CoverA_trans,a_fcc,a_bcc
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc)
end function lattice_SchmidMatrix_trans
end function lattice_SchmidMatrix_trans
!--------------------------------------------------------------------------------------------------
@ -2189,8 +2227,11 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
real(pReal), dimension(:,:), allocatable :: cleavageSystems
integer(pInt), dimension(:), allocatable :: NcleavageMax
integer(pInt) :: i
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(structure))
select case(structure)
select case(structure(1:3))
case('iso')
NcleavageMax = LATTICE_ISO_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_ISO_SYSTEMCLEAVAGE
@ -2203,7 +2244,7 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
case('bcc')
NcleavageMax = LATTICE_BCC_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_BCC_SYSTEMCLEAVAGE
case('hex','hexagonal') !ToDo: "No alias policy": long or short?
case('hex')
NcleavageMax = LATTICE_HEX_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_HEX_SYSTEMCLEAVAGE
case default
@ -2246,14 +2287,17 @@ function lattice_forestProjection(Nslip,structure,cOverA) result(projection)
integer(pInt), dimension(:), allocatable :: NslipMax
integer(pInt) :: i, j
select case(structure)
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='lattice_forestProjection: '//trim(structure))
select case(structure(1:3))
case('fcc')
NslipMax = LATTICE_FCC_NSLIPSYSTEM
slipSystems = LATTICE_FCC_SYSTEMSLIP
case('bcc')
NslipMax = LATTICE_BCC_NSLIPSYSTEM
slipSystems = LATTICE_BCC_SYSTEMSLIP
case('hex','hexagonal') ! ToDo: "No alias policy": long or short?
case('hex')
NslipMax = LATTICE_HEX_NSLIPSYSTEM
slipSystems = LATTICE_HEX_SYSTEMSLIP
case('bct')
@ -2346,9 +2390,11 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
f, & !< index of my family
s !< index of my system in current family
if (trim(structure) == 'bct' .and. cOverA > 2.0_pReal) &
if (len_trim(structure) /= 3_pInt) &
call IO_error(137_pInt,ext_msg='buildCoordinateSystem: '//trim(structure))
if (trim(structure(1:3)) == 'bct' .and. cOverA > 2.0_pReal) &
call IO_error(131_pInt,ext_msg='buildCoordinateSystem:'//trim(structure))
if (trim(structure) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
if (trim(structure(1:3)) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
call IO_error(131_pInt,ext_msg='buildCoordinateSystem:'//trim(structure))
a = 0_pInt
@ -2357,7 +2403,7 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
a = a + 1_pInt
c = sum(complete(1:f-1))+s
select case(trim(structure))
select case(trim(structure(1:3)))
case ('fcc','bcc','iso','ort','bct')
direction = system(1:3,c)
@ -2391,7 +2437,7 @@ end function buildCoordinateSystem
!> @brief Helper function to define transformation systems
! Needed to calculate Schmid matrix and rotated stiffness matrices.
! @details: set c/a = 0.0 for fcc -> bcc transformation
! set a_bcc = 0.0 for fcc -> bcc transformation
! set a_bcc = 0.0 for fcc -> hex transformation
!--------------------------------------------------------------------------------------------------
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
use prec, only: &
@ -2493,7 +2539,6 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
if (size(Ntrans) < 1_pInt .or. size(Ntrans) > 1_pInt) print*, 'mist' ! ToDo
if (a_bcc > 0.0_pReal .and. dEq0(cOverA)) then ! fcc -> bcc transformation
if (a_bcc <= 0.0_pReal) print*, 'mist' ! ToDo
do i = 1_pInt,sum(Ntrans)
R = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), &
lattice_fccTobcc_systemTrans(4,i)*INRAD)
@ -2525,6 +2570,8 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
Q(1:3,3,i) = z
S(1:3,1:3,i) = math_mul33x33(Q(1:3,1:3,i), math_mul33x33(math_mul33x33(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only
enddo
else
call IO_error(0_pInt) !ToDo: define error
endif
end subroutine buildTransformationSystem