makeMe: some polishment
lattice: found memory leak (lattice_interactionTwinSlip had wrong size) and added further commenting
This commit is contained in:
Philip Eisenlohr
parent
1dbd0865db
commit
7720680f3a
135
code/lattice.f90
135
code/lattice.f90
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@ -359,7 +359,59 @@ integer(pInt), allocatable, dimension(:,:,:) :: lattice_interactionSlipSlip, &
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0,0,0,0,0,0,0,0,0,0,0,0 &
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/),(/lattice_bcc_Ntwin,lattice_bcc_Ntwin/))
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integer(pInt), target, dimension(lattice_bcc_Ntwin,lattice_bcc_Nslip) :: lattice_bcc_interactionTwinSlip = 0
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!*** Twin-slip interactions for BCC structures (2) ***
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! MISSING: not implemented yet
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integer(pInt), target, dimension(lattice_bcc_Ntwin,lattice_bcc_Nslip) :: lattice_bcc_interactionTwinSlip = &
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reshape((/&
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0, &
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0,0,0,0,0,0,0,0,0,0,0,0 &
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/),(/lattice_bcc_Ntwin,lattice_bcc_Ntwin/))
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@ -606,21 +658,22 @@ subroutine lattice_init()
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if(.not. IO_open_file(fileunit,material_configFile)) call IO_error (100) ! corrupt config file
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Nsections = IO_countSections(fileunit,material_partPhase)
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lattice_Nstructure = 2_pInt + sum(IO_countTagInPart(fileunit,material_partPhase,'covera_ratio',Nsections)) ! fcc + bcc + all hex
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! lattice_Nstructure = 2_pInt + sum(IO_countTagInPart(fileunit,material_partPhase,'covera_ratio',Nsections)) ! fcc + bcc + all hex
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lattice_Nstructure = Nsections ! most conservative assumption
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close(fileunit)
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allocate(lattice_Sslip(3,3,lattice_maxNslip,lattice_Nstructure)); lattice_Sslip = 0.0_pReal
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allocate(lattice_Sslip(3,3,lattice_maxNslip,lattice_Nstructure)); lattice_Sslip = 0.0_pReal
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allocate(lattice_Sslip_v(6,lattice_maxNslip,lattice_Nstructure)); lattice_Sslip_v = 0.0_pReal
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allocate(lattice_sd(3,lattice_maxNslip,lattice_Nstructure)); lattice_sd = 0.0_pReal
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allocate(lattice_st(3,lattice_maxNslip,lattice_Nstructure)); lattice_st = 0.0_pReal
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allocate(lattice_sn(3,lattice_maxNslip,lattice_Nstructure)); lattice_sn = 0.0_pReal
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allocate(lattice_sd(3,lattice_maxNslip,lattice_Nstructure)); lattice_sd = 0.0_pReal
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allocate(lattice_st(3,lattice_maxNslip,lattice_Nstructure)); lattice_st = 0.0_pReal
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allocate(lattice_sn(3,lattice_maxNslip,lattice_Nstructure)); lattice_sn = 0.0_pReal
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allocate(lattice_Qtwin(3,3,lattice_maxNtwin,lattice_Nstructure)); lattice_Qtwin = 0.0_pReal
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allocate(lattice_Stwin(3,3,lattice_maxNtwin,lattice_Nstructure)); lattice_Stwin = 0.0_pReal
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allocate(lattice_Qtwin(3,3,lattice_maxNtwin,lattice_Nstructure)); lattice_Qtwin = 0.0_pReal
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allocate(lattice_Stwin(3,3,lattice_maxNtwin,lattice_Nstructure)); lattice_Stwin = 0.0_pReal
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allocate(lattice_Stwin_v(6,lattice_maxNtwin,lattice_Nstructure)); lattice_Stwin_v = 0.0_pReal
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allocate(lattice_td(3,lattice_maxNtwin,lattice_Nstructure)); lattice_td = 0.0_pReal
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allocate(lattice_tt(3,lattice_maxNtwin,lattice_Nstructure)); lattice_tt = 0.0_pReal
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allocate(lattice_tn(3,lattice_maxNtwin,lattice_Nstructure)); lattice_tn = 0.0_pReal
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allocate(lattice_td(3,lattice_maxNtwin,lattice_Nstructure)); lattice_td = 0.0_pReal
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allocate(lattice_tt(3,lattice_maxNtwin,lattice_Nstructure)); lattice_tt = 0.0_pReal
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allocate(lattice_tn(3,lattice_maxNtwin,lattice_Nstructure)); lattice_tn = 0.0_pReal
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allocate(lattice_shearTwin(lattice_maxNtwin,lattice_Nstructure)); lattice_shearTwin = 0.0_pReal
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@ -629,8 +682,8 @@ subroutine lattice_init()
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allocate(lattice_interactionSlipSlip(lattice_maxNslip,lattice_maxNslip,lattice_Nstructure)); lattice_interactionSlipSlip = 0_pInt
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allocate(lattice_interactionSlipTwin(lattice_maxNslip,lattice_maxNtwin,lattice_Nstructure)); lattice_interactionSlipTwin = 0_pInt
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allocate(lattice_interactionTwinSlip(lattice_maxNtwin,lattice_maxNslip,lattice_Nstructure)); lattice_interactionTwinSlip = 0_pInt
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allocate(lattice_interactionTwinTwin(lattice_maxNtwin,lattice_maxNtwin,lattice_Nstructure)); lattice_interactionTwinTwin = 0_pInt
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allocate(lattice_interactionTwinSlip(lattice_maxNtwin,lattice_maxNtwin,lattice_Nstructure)); lattice_interactionTwinSlip = 0_pInt
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end subroutine
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@ -667,19 +720,19 @@ function lattice_initializeStructure(struct,CoverA)
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select case(struct(1:3)) ! check first three chars of structure name
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case ('fcc')
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myStructure = 1_pInt
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myNslipSystem = lattice_fcc_NslipSystem
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myNtwinSystem = lattice_fcc_NtwinSystem
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myNslip = lattice_fcc_Nslip
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myNtwin = lattice_fcc_Ntwin
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lattice_fcc_Nstructure = lattice_fcc_Nstructure + 1_pInt
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if (lattice_fcc_Nstructure == 1_pInt) then
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myNslipSystem = lattice_fcc_NslipSystem ! size of slip system families
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myNtwinSystem = lattice_fcc_NtwinSystem ! size of twin system families
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myNslip = lattice_fcc_Nslip ! overall number of slip systems
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myNtwin = lattice_fcc_Ntwin ! overall number of twin systems
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lattice_fcc_Nstructure = lattice_fcc_Nstructure + 1_pInt ! count fcc instances
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if (lattice_fcc_Nstructure == 1_pInt) then ! me is first fcc structure
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processMe = .true.
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do i = 1,myNslip
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do i = 1,myNslip ! calculate slip system vectors
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sd(:,i) = lattice_fcc_systemSlip(1:3,i)/dsqrt(math_mul3x3(lattice_fcc_systemSlip(1:3,i),lattice_fcc_systemSlip(1:3,i)))
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sn(:,i) = lattice_fcc_systemSlip(4:6,i)/dsqrt(math_mul3x3(lattice_fcc_systemSlip(4:6,i),lattice_fcc_systemSlip(4:6,i)))
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st(:,i) = math_vectorproduct(sd(:,i),sn(:,i))
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enddo
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do i = 1,myNtwin
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do i = 1,myNtwin ! calculate twin system vectors and (assign) shears
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td(:,i) = lattice_fcc_systemTwin(1:3,i)/dsqrt(math_mul3x3(lattice_fcc_systemTwin(1:3,i),lattice_fcc_systemTwin(1:3,i)))
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tn(:,i) = lattice_fcc_systemTwin(4:6,i)/dsqrt(math_mul3x3(lattice_fcc_systemTwin(4:6,i),lattice_fcc_systemTwin(4:6,i)))
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tt(:,i) = math_vectorproduct(td(:,i),tn(:,i))
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@ -687,25 +740,25 @@ function lattice_initializeStructure(struct,CoverA)
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enddo
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interactionSlipSlip => lattice_fcc_interactionSlipSlip
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interactionSlipTwin => lattice_fcc_interactionSlipTwin
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interactionTwinTwin => lattice_fcc_interactionTwinTwin
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interactionTwinSlip => lattice_fcc_interactionTwinSlip
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interactionTwinTwin => lattice_fcc_interactionTwinTwin
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endif
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case ('bcc')
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myStructure = 2_pInt
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myNslipSystem = lattice_bcc_NslipSystem
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myNtwinSystem = lattice_bcc_NtwinSystem
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myNslip = lattice_bcc_Nslip
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myNtwin = lattice_bcc_Ntwin
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lattice_bcc_Nstructure = lattice_bcc_Nstructure + 1_pInt
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if (lattice_bcc_Nstructure == 1_pInt) then
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myNslipSystem = lattice_bcc_NslipSystem ! size of slip system families
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myNtwinSystem = lattice_bcc_NtwinSystem ! size of twin system families
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myNslip = lattice_bcc_Nslip ! overall number of slip systems
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myNtwin = lattice_bcc_Ntwin ! overall number of twin systems
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lattice_bcc_Nstructure = lattice_bcc_Nstructure + 1_pInt ! count bcc instances
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if (lattice_bcc_Nstructure == 1_pInt) then ! me is first bcc structure
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processMe = .true.
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do i = 1,myNslip
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do i = 1,myNslip ! calculate slip system vectors
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sd(:,i) = lattice_bcc_systemSlip(1:3,i)/dsqrt(math_mul3x3(lattice_bcc_systemSlip(1:3,i),lattice_bcc_systemSlip(1:3,i)))
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sn(:,i) = lattice_bcc_systemSlip(4:6,i)/dsqrt(math_mul3x3(lattice_bcc_systemSlip(4:6,i),lattice_bcc_systemSlip(4:6,i)))
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st(:,i) = math_vectorproduct(sd(:,i),sn(:,i))
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enddo
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do i = 1,myNtwin
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do i = 1,myNtwin ! calculate twin system vectors and (assign) shears
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td(:,i) = lattice_bcc_systemTwin(1:3,i)/dsqrt(math_mul3x3(lattice_bcc_systemTwin(1:3,i),lattice_bcc_systemTwin(1:3,i)))
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tn(:,i) = lattice_bcc_systemTwin(4:6,i)/dsqrt(math_mul3x3(lattice_bcc_systemTwin(4:6,i),lattice_bcc_systemTwin(4:6,i)))
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tt(:,i) = math_vectorproduct(td(:,i),tn(:,i))
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@ -713,18 +766,18 @@ function lattice_initializeStructure(struct,CoverA)
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enddo
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interactionSlipSlip => lattice_bcc_interactionSlipSlip
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interactionSlipTwin => lattice_bcc_interactionSlipTwin
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interactionTwinTwin => lattice_bcc_interactionTwinTwin
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interactionTwinSlip => lattice_bcc_interactionTwinSlip
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interactionTwinTwin => lattice_bcc_interactionTwinTwin
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endif
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case ('hex')
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if (CoverA > 0.0_pReal) then
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lattice_hex_Nstructure = lattice_hex_Nstructure + 1_pInt
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myStructure = 2_pInt + lattice_hex_Nstructure
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myNslipSystem = lattice_hex_NslipSystem
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myNtwinSystem = lattice_hex_NtwinSystem
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myNslip = lattice_hex_Nslip
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myNtwin = lattice_hex_Ntwin
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if (CoverA >= 1.0_pReal) then ! checking physical significance of c/a
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lattice_hex_Nstructure = lattice_hex_Nstructure + 1_pInt ! count instances of hex structures
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myStructure = 2_pInt + lattice_hex_Nstructure ! 3,4,5,.. for hex
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myNslipSystem = lattice_hex_NslipSystem ! size of slip system families
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myNtwinSystem = lattice_hex_NtwinSystem ! size of twin system families
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myNslip = lattice_hex_Nslip ! overall number of slip systems
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myNtwin = lattice_hex_Ntwin ! overall number of twin systems
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processMe = .true.
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! converting from 4 axes coordinate system (a1=a2=a3=c) to ortho-hexgonal system (a, b, c)
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do i = 1,myNslip
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@ -754,20 +807,20 @@ function lattice_initializeStructure(struct,CoverA)
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enddo
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interactionSlipSlip => lattice_hex_interactionSlipSlip
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interactionSlipTwin => lattice_hex_interactionSlipTwin
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interactionTwinTwin => lattice_hex_interactionTwinTwin
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interactionTwinSlip => lattice_hex_interactionTwinSlip
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interactionTwinTwin => lattice_hex_interactionTwinTwin
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endif
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end select
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if (processMe) then
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do i = 1,myNslip
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do i = 1,myNslip ! store slip system vectors and Schmid matrix for my structure
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lattice_sd(:,i,myStructure) = sd(:,i)
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lattice_st(:,i,myStructure) = st(:,i)
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lattice_sn(:,i,myStructure) = sn(:,i)
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lattice_Sslip(:,:,i,myStructure) = math_tensorproduct(sd(:,i),sn(:,i))
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lattice_Sslip_v(:,i,myStructure) = math_Mandel33to6(math_symmetric3x3(lattice_Sslip(:,:,i,myStructure)))
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enddo
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do i = 1,myNtwin
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do i = 1,myNtwin ! store twin system vectors and Schmid plus rotation matrix for my structure
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lattice_td(:,i,myStructure) = td(:,i)
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lattice_tt(:,i,myStructure) = tt(:,i)
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lattice_tn(:,i,myStructure) = tn(:,i)
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@ -784,7 +837,7 @@ function lattice_initializeStructure(struct,CoverA)
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lattice_interactionTwinTwin(1:myNtwin,1:myNtwin,myStructure) = interactionTwinTwin(1:myNtwin,1:myNtwin)
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endif
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lattice_initializeStructure = myStructure
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lattice_initializeStructure = myStructure ! report my structure index back
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end function
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@ -2,25 +2,30 @@
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import os,sys
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sys.argv += ['' for i in range(2 - len(sys.argv))]
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architectures = {
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'marc': {
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'parent': 'mpie_cpfem_marc.f90',
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'versions' : ['%%MARCVERSION%%','2007r1','2008r1'],
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'versions' : ['%%MARCVERSION%%','2007r1','2008r1'],
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'substitutions' : {'%%REVISION%%': sys.argv[1],},
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},
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}
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for arch in architectures:
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me = architectures[arch]
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try:
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parent = architectures[arch]['parent']
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parentFile = open(parent)
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parentFile = open(me['parent'])
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parentContent = parentFile.readlines()
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parentFile.close()
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except IOError:
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print 'unable to open',parent
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print 'unable to open',me['parent']
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continue
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for version in architectures[arch]['versions'][1:]:
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childFile = open(os.path.splitext(parent)[0]+version+os.path.splitext(parent)[1],'w')
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for version in me['versions'][1:]:
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childFile = open(version.join(os.path.splitext(me['parent'])),'w')
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for line in parentContent:
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childFile.write(line.replace(architectures[arch]['versions'][0],version))
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for substitution in me['substitutions']:
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line = line.replace(substitution,me['substitutions'][substitution])
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childFile.write(line.replace(me['versions'][0],version))
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childFile.close()
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