diff --git a/code/DAMASK_spectral.f90 b/code/DAMASK_spectral.f90 index b39ff2264..1a9a1a62e 100644 --- a/code/DAMASK_spectral.f90 +++ b/code/DAMASK_spectral.f90 @@ -68,10 +68,11 @@ program DAMASK_spectral integer(pInt), dimension (1 + maxNchunksLoadcase*2) :: posLoadcase integer(pInt), parameter :: maxNchunksGeom = 7_pInt ! 4 identifiers, 3 values integer(pInt), dimension (1 + maxNchunksGeom*2) :: posGeom - integer(pInt) :: myUnit, N_l, N_s, N_t, N_n, N_Fdot, headerLength ! numbers of identifiers + integer(pInt) :: headerLength,N_l=0_pInt, N_t=0_pInt, N_n=0_pInt, N_Fdot=0_pInt + integer(pInt), parameter :: myUnit = 234_pInt character(len=1024) :: path, line, keyword - logical :: gotResolution, gotDimension, gotHomogenization - + logical :: gotResolution =.false., gotDimension =.false., gotHomogenization = .false. + ! variables storing information from loadcase file !ToDo: create Data Structure loadcase real(pReal), dimension (:,:,:), allocatable :: bc_deformation, & ! applied velocity gradient or time derivative of deformation gradient @@ -91,22 +92,22 @@ program DAMASK_spectral ! variables storing information from geom file real(pReal) :: wgt - real(pReal), dimension(3) :: geomdimension ! physical dimension of volume element in each direction - integer(pInt) :: homog ! homogenization scheme used - integer(pInt), dimension(3) :: resolution ! resolution (number of Fourier points) in each direction - logical :: spectralPictureMode ! indicating 1 to 1 mapping of FP to microstructure + real(pReal), dimension(3) :: geomdimension = 0.0_pReal ! physical dimension of volume element in each direction + integer(pInt) :: homog ! homogenization scheme used + integer(pInt), dimension(3) :: resolution = 1_pInt ! resolution (number of Fourier points) in each direction + logical :: spectralPictureMode = .false. ! indicating 1 to 1 mapping of FP to microstructure -! stress etc. - real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, & - defgradAim, defgradAimOld, defgradAimCorr,& - mask_stress, mask_defgrad, fDot, & - pstress_av_load, defgradAim_lab ! quantities rotated to other coordinate system - real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current, s_prev, c_prev ! stiffness and compliance - real(pReal), dimension(6) :: cstress ! cauchy stress - real(pReal), dimension(6,6) :: dsde ! small strain stiffness - real(pReal), dimension(9,9) :: s_prev99, c_prev99 ! compliance and stiffness in matrix notation - real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC) - integer(pInt) :: size_reduced ! number of stress BCs +! stress, stiffness and compliance average etc. + real(pReal), dimension(3,3) :: pstress, pstress_av, defgrad_av, & + defgradAim = math_I3, defgradAimOld= math_I3, defgradAimCorr= math_I3,& + mask_stress, mask_defgrad, fDot, & + pstress_av_load, defgradAim_lab ! quantities rotated to other coordinate system + real(pReal), dimension(3,3,3,3) :: dPdF, c0_reference, c_current, s_prev, c_prev ! stiffness and compliance + real(pReal), dimension(6) :: cstress ! cauchy stress + real(pReal), dimension(6,6) :: dsde ! small strain stiffness + real(pReal), dimension(9,9) :: s_prev99, c_prev99 ! compliance and stiffness in matrix notation + real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC) + integer(pInt) :: size_reduced = 0.0_pReal ! number of stress BCs ! pointwise data real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold @@ -150,15 +151,8 @@ program DAMASK_spectral !$OMP END CRITICAL (write2out) ! Reading the loadcase file and allocate variables - myUnit = 234_pInt path = getLoadcaseName() if (.not. IO_open_file(myUnit,path)) call IO_error(error_ID=30,ext_msg = trim(path)) - - N_l = 0_pInt - N_Fdot = 0_pInt - N_t = 0_pInt - N_n = 0_pInt - rewind(myUnit) do read(myUnit,'(a1024)',END = 100) line @@ -261,17 +255,10 @@ program DAMASK_spectral 101 close(myUnit) !read header of geom file to get the information needed before the complete geom file is intepretated by mesh.f90 - gotResolution =.false. - gotDimension =.false. - gotHomogenization = .false. - spectralPictureMode = .false. - resolution = 1_pInt - geomdimension = 0.0_pReal path = getModelName() if (.not. IO_open_file(myUnit,trim(path)//InputFileExtension))& call IO_error(error_ID=101,ext_msg = trim(path)//InputFileExtension) - rewind(myUnit) read(myUnit,'(a1024)') line posGeom = IO_stringPos(line,2) @@ -332,9 +319,6 @@ program DAMASK_spectral allocate (xi (3,resolution(1)/2+1,resolution(2),resolution(3))); xi =0.0_pReal wgt = 1.0_pReal/real(resolution(1)*resolution(2)*resolution(3), pReal) - defgradAim = math_I3 - defgradAimOld = math_I3 - defgrad_av = math_I3 ! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field call CPFEM_initAll(bc_temperature(1),1_pInt,1_pInt) diff --git a/code/DAMASK_spectral_interface.f90 b/code/DAMASK_spectral_interface.f90 index 3e36d6322..2ab0a6d99 100644 --- a/code/DAMASK_spectral_interface.f90 +++ b/code/DAMASK_spectral_interface.f90 @@ -27,9 +27,7 @@ MODULE DAMASK_interface character(len=64), parameter :: FEsolver = 'Spectral' character(len=5), parameter :: InputFileExtension = '.geom' character(len=4), parameter :: LogFileExtension = '.log' !until now, we don't have a log file. But IO.f90 requires it - logical :: restartReadFlag character(len=1024) :: geometryParameter,loadcaseParameter - integer(pInt) :: restartReadStep CONTAINS !******************************************************************** @@ -41,11 +39,7 @@ subroutine DAMASK_interface_init() implicit none character(len=1024) commandLine - integer(pInt):: i, start, length - - start = 0_pInt - length= 0_pInt - restartReadFlag = .false. + integer(pInt):: i, start = 0_pInt, length=0_pInt call get_command(commandLine) @@ -66,7 +60,6 @@ subroutine DAMASK_interface_init() geometryParameter = '' ! should be empty geometryParameter(1:length)=commandLine(start:start+length) - call get_command(commandLine) do i=1,len(commandLine) ! remove capitals if(640) then ! if '--restart' is found, use that (contains '-r') - start = index(commandLine,'--restart',.true.) + 10_pInt - endif - length = index(commandLine(start:len(commandLine)),' ',.false.) - - restartReadStep = 0_pInt - if(start/=3_pInt) then ! found -r - read(commandLine(start:start+length),'(I12)') restartReadStep - restartReadFlag = .true. - endif - - if(restartReadStep<1_pInt .and. RestartReadFlag .eq. .true.) stop 'Invalid Restart Parameter, terminating DAMASK' ! Functions from IO.f90 are not available - !$OMP CRITICAL (write2out) write(6,*) write(6,*) '<<<+- DAMASK_spectral_interface init -+>>>' @@ -110,11 +85,6 @@ subroutine DAMASK_interface_init() write(6,*) write(6,*) 'Geometry Parameter: ', trim(geometryParameter) write(6,*) 'Loadcase Parameter: ', trim(loadcaseParameter) - if (restartReadFlag) then - write(6,*) 'Restart Read: ', restartReadFlag - else - write(6,'(a,I5)') ' Restart Read at Step: ', restartReadStep - endif write(6,*) !$OMP END CRITICAL (write2out) diff --git a/code/FEsolving.f90 b/code/FEsolving.f90 index a310d716a..6aff1a6e5 100644 --- a/code/FEsolving.f90 +++ b/code/FEsolving.f90 @@ -25,7 +25,7 @@ use prec, only: pInt,pReal implicit none - integer(pInt) :: cycleCounter = 0_pInt, theInc = -1_pInt + integer(pInt) :: cycleCounter = 0_pInt, theInc = -1_pInt, restartReadStep = 0_pInt real(pReal) :: theTime = 0.0_pReal, theDelta = 0.0_pReal logical :: lastIncConverged = .false.,outdatedByNewInc = .false.,outdatedFFN1 = .false.,terminallyIll = .false. logical :: symmetricSolver = .false. @@ -54,16 +54,29 @@ integer(pInt), parameter :: fileunit = 222 integer(pInt), parameter :: maxNchunks = 6 - integer(pInt) i + integer(pInt):: i, start = 0_pInt, length=0_pInt integer(pInt), dimension(1+2*maxNchunks) :: positions character(len=64) tag - character(len=1024) line + character(len=1024) line, commandLine FEmodelGeometry = getModelName() if (IO_open_inputFile(fileunit,FEmodelGeometry)) then if(trim(FEsolver)=='Spectral') then restartWrite = .true. - restartRead = restartReadFlag + call get_command(commandLine) ! may contain capitals + do i=1,len(commandLine) ! remove capitals + if(640) then ! if '--restart' is found, use that (contains '-r') + start = index(commandLine,'--restart',.true.) + 10_pInt + endif + length = index(commandLine(start:len(commandLine)),' ',.false.) + if(start/=3_pInt) then ! found at least -r + read(commandLine(start:start+length),'(I12)') restartReadStep + restartRead = .true. + endif + if(restartReadStep<0_pInt .and. restartRead .eq. .true.) call IO_error(error_ID=47) else rewind(fileunit) do diff --git a/code/IO.f90 b/code/IO.f90 index 049096869..e59afb2e3 100644 --- a/code/IO.f90 +++ b/code/IO.f90 @@ -1166,6 +1166,8 @@ endfunction msg = 'incomplete information in spectral mesh header' case (46) msg = 'not a rotation defined for loadcase rotation' + case (47) + msg = 'invalid restart increment given' case (50) msg = 'writing constitutive output description' case (100) diff --git a/code/makefile b/code/makefile index ca66914ab..ce5ad3b80 100644 --- a/code/makefile +++ b/code/makefile @@ -6,8 +6,8 @@ # Uses OpenMP to parallelise the material subroutines (set number of cores with "export DAMASK_NUM_THREADS=n" to n) # Uses linux threads to parallelise fftw3 # Besides of the f90 files written at MPIE, the two library files of fftw3 "libfftw3_threads.a" "libfftw3.a" are also needed -# Install fftw3 (v3.3 is tested) with "./configure --enable-threads --enable-sse2" and "make"; "make install" is not needed -# as long as the two library files "libfftw3_threads.a" "libfftw3.a" are copied to the code/include directory. +# Install fftw3 (v3.3 is tested) with "./configure --enable-threads --enable-sse2 --enable-shared" and "make"; "make install" is not needed +# as long as the two library files "libfftw3_threads.a" "libfftw3.a" are copied to the /../lib directory. # Need the AMD Core Math Library to be installed (v 4.4 is tested) ######################################################################################## # OPTIONS = standard (alternative): meaning diff --git a/lib/libfftw3.a b/lib/libfftw3.a index 80a58dadf..a97111cdb 100644 Binary files a/lib/libfftw3.a and b/lib/libfftw3.a differ diff --git a/lib/libfftw3_omp.a b/lib/libfftw3_omp.a deleted file mode 100644 index 4a29cf8ec..000000000 Binary files a/lib/libfftw3_omp.a and /dev/null differ diff --git a/lib/libfftw3_threads.a b/lib/libfftw3_threads.a index 125ad67a7..1cd63f09d 100644 Binary files a/lib/libfftw3_threads.a and b/lib/libfftw3_threads.a differ diff --git a/lib/libfftw3f.a b/lib/libfftw3f.a index a08cbf5a8..8adc8391a 100644 Binary files a/lib/libfftw3f.a and b/lib/libfftw3f.a differ diff --git a/lib/libfftw3f_threads.a b/lib/libfftw3f_threads.a index c073f7f43..9ac531fd1 100644 Binary files a/lib/libfftw3f_threads.a and b/lib/libfftw3f_threads.a differ diff --git a/lib/postprocessingMath.f90 b/lib/postprocessingMath.f90 deleted file mode 100644 index cd6959d3f..000000000 --- a/lib/postprocessingMath.f90 +++ /dev/null @@ -1,1002 +0,0 @@ -!$Id$ -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!all function below are taken from math.f90 -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -module math - -real*8, parameter :: pi = 3.14159265358979323846264338327950288419716939937510 - -! *** 3x3 Identity *** - real*8, dimension(3,3), parameter :: math_I3 = & - reshape( (/ & - 1.0,0.0,0.0, & - 0.0,1.0,0.0, & - 0.0,0.0,1.0 /),(/3,3/)) - -contains -!************************************************************************** -! matrix multiplication 33x33 = 3x3 -!************************************************************************** -pure function math_mul33x33(A,B) - - implicit none - - integer i,j - real*8, dimension(3,3), intent(in) :: A,B - real*8, dimension(3,3) :: math_mul33x33 - - forall (i=1:3,j=1:3) math_mul33x33(i,j) = & - A(i,1)*B(1,j) + A(i,2)*B(2,j) + A(i,3)*B(3,j) - return - -end function math_mul33x33 - -!************************************************************************** -! Cramer inversion of 3x3 matrix (subroutine) -!************************************************************************** - PURE SUBROUTINE math_invert3x3(A, InvA, DetA, error) - -! Bestimmung der Determinanten und Inversen einer 3x3-Matrix -! A = Matrix A -! InvA = Inverse of A -! DetA = Determinant of A -! error = logical - - implicit none - - logical, intent(out) :: error - - real*8,dimension(3,3),intent(in) :: A - real*8,dimension(3,3),intent(out) :: InvA - real*8, intent(out) :: DetA - - DetA = A(1,1) * ( A(2,2) * A(3,3) - A(2,3) * A(3,2) )& - - A(1,2) * ( A(2,1) * A(3,3) - A(2,3) * A(3,1) )& - + A(1,3) * ( A(2,1) * A(3,2) - A(2,2) * A(3,1) ) - - if (DetA <= tiny(DetA)) then - error = .true. - else - InvA(1,1) = ( A(2,2) * A(3,3) - A(2,3) * A(3,2) ) / DetA - InvA(2,1) = ( -A(2,1) * A(3,3) + A(2,3) * A(3,1) ) / DetA - InvA(3,1) = ( A(2,1) * A(3,2) - A(2,2) * A(3,1) ) / DetA - - InvA(1,2) = ( -A(1,2) * A(3,3) + A(1,3) * A(3,2) ) / DetA - InvA(2,2) = ( A(1,1) * A(3,3) - A(1,3) * A(3,1) ) / DetA - InvA(3,2) = ( -A(1,1) * A(3,2) + A(1,2) * A(3,1) ) / DetA - - InvA(1,3) = ( A(1,2) * A(2,3) - A(1,3) * A(2,2) ) / DetA - InvA(2,3) = ( -A(1,1) * A(2,3) + A(1,3) * A(2,1) ) / DetA - InvA(3,3) = ( A(1,1) * A(2,2) - A(1,2) * A(2,1) ) / DetA - - error = .false. - endif - return - - END SUBROUTINE math_invert3x3 - -!******************************************************************** -! determinant of a 3x3 matrix -!******************************************************************** - pure function math_det3x3(m) - - implicit none - - real*8, dimension(3,3), intent(in) :: m - real*8 math_det3x3 - - math_det3x3 = m(1,1)*(m(2,2)*m(3,3)-m(2,3)*m(3,2)) & - -m(1,2)*(m(2,1)*m(3,3)-m(2,3)*m(3,1)) & - +m(1,3)*(m(2,1)*m(3,2)-m(2,2)*m(3,1)) - return - - end function math_det3x3 - -!**************************************************************** - pure subroutine math_pDecomposition(FE,U,R,error) -!-----FE = R.U -!**************************************************************** - implicit none - - real*8, intent(in) :: FE(3,3) - real*8, intent(out) :: R(3,3), U(3,3) - logical, intent(out) :: error - real*8 CE(3,3),EW1,EW2,EW3,EB1(3,3),EB2(3,3),EB3(3,3),UI(3,3),det - - error = .false. - ce = math_mul33x33(transpose(FE),FE) - - CALL math_spectral1(CE,EW1,EW2,EW3,EB1,EB2,EB3) - U=DSQRT(EW1)*EB1+DSQRT(EW2)*EB2+DSQRT(EW3)*EB3 - call math_invert3x3(U,UI,det,error) - if (.not. error) R = math_mul33x33(FE,UI) - - return - - end subroutine math_pDecomposition - -!************************************************************************** -! Cramer inversion of 3x3 matrix (function) -!************************************************************************** - pure function math_inv3x3(A) - -! direct Cramer inversion of matrix A. -! returns all zeroes if not possible, i.e. if det close to zero - - implicit none - - real*8,dimension(3,3),intent(in) :: A - real*8 DetA - - real*8,dimension(3,3) :: math_inv3x3 - - math_inv3x3 = 0.0 - - DetA = A(1,1) * ( A(2,2) * A(3,3) - A(2,3) * A(3,2) )& - - A(1,2) * ( A(2,1) * A(3,3) - A(2,3) * A(3,1) )& - + A(1,3) * ( A(2,1) * A(3,2) - A(2,2) * A(3,1) ) - - if (DetA > tiny(DetA)) then - math_inv3x3(1,1) = ( A(2,2) * A(3,3) - A(2,3) * A(3,2) ) / DetA - math_inv3x3(2,1) = ( -A(2,1) * A(3,3) + A(2,3) * A(3,1) ) / DetA - math_inv3x3(3,1) = ( A(2,1) * A(3,2) - A(2,2) * A(3,1) ) / DetA - - math_inv3x3(1,2) = ( -A(1,2) * A(3,3) + A(1,3) * A(3,2) ) / DetA - math_inv3x3(2,2) = ( A(1,1) * A(3,3) - A(1,3) * A(3,1) ) / DetA - math_inv3x3(3,2) = ( -A(1,1) * A(3,2) + A(1,2) * A(3,1) ) / DetA - - math_inv3x3(1,3) = ( A(1,2) * A(2,3) - A(1,3) * A(2,2) ) / DetA - math_inv3x3(2,3) = ( -A(1,1) * A(2,3) + A(1,3) * A(2,1) ) / DetA - math_inv3x3(3,3) = ( A(1,1) * A(2,2) - A(1,2) * A(2,1) ) / DetA - endif - return - - end function math_inv3x3 - -!********************************************************************** -! HAUPTINVARIANTEN HI1M, HI2M, HI3M DER 3X3 MATRIX M -!********************************************************************** - - PURE SUBROUTINE math_hi(M,HI1M,HI2M,HI3M) - implicit none - - real*8, intent(in) :: M(3,3) - real*8, intent(out) :: HI1M, HI2M, HI3M - - HI1M=M(1,1)+M(2,2)+M(3,3) - HI2M=HI1M**2/2.0-(M(1,1)**2+M(2,2)**2+M(3,3)**2)/2.0-M(1,2)*M(2,1)-M(1,3)*M(3,1)-M(2,3)*M(3,2) - HI3M=math_det3x3(M) -! QUESTION: is 3rd equiv det(M) ?? if yes, use function math_det !agreed on YES - return - - END SUBROUTINE math_hi - -!********************************************************************** - pure subroutine math_spectral1(M,EW1,EW2,EW3,EB1,EB2,EB3) -!**** EIGENWERTE UND EIGENWERTBASIS DER SYMMETRISCHEN 3X3 MATRIX M - - implicit none - - real*8, intent(in) :: M(3,3) - real*8, intent(out) :: EB1(3,3),EB2(3,3),EB3(3,3),EW1,EW2,EW3 - real*8 HI1M,HI2M,HI3M,TOL,R,S,T,P,Q,RHO,PHI,Y1,Y2,Y3,D1,D2,D3 - real*8 C1,C2,C3,M1(3,3),M2(3,3),M3(3,3),arg - TOL=1.e-14 - CALL math_hi(M,HI1M,HI2M,HI3M) - R=-HI1M - S= HI2M - T=-HI3M - P=S-R**2.0/3.0 - Q=2.0/27.0*R**3.0-R*S/3.0+T - EB1=0.0 - EB2=0.0 - EB3=0.0 - IF((ABS(P).LT.TOL).AND.(ABS(Q).LT.TOL))THEN -! DREI GLEICHE EIGENWERTE - EW1=HI1M/3.0 - EW2=EW1 - EW3=EW1 -! this is not really correct, but this way U is calculated -! correctly in PDECOMPOSITION (correct is EB?=I) - EB1(1,1)=1.0 - EB2(2,2)=1.0 - EB3(3,3)=1.0 - ELSE - RHO=DSQRT(-3.0*P**3.0)/9.0 - arg=-Q/RHO/2.0 - if(arg.GT.1) arg=1 - if(arg.LT.-1) arg=-1 - PHI=DACOS(arg) - Y1=2*RHO**(1.0/3.0)*DCOS(PHI/3.0) - Y2=2*RHO**(1.0/3.0)*DCOS(PHI/3.0+2.0/3.0*PI) - Y3=2*RHO**(1.0/3.0)*DCOS(PHI/3.0+4.0/3.0*PI) - EW1=Y1-R/3.0 - EW2=Y2-R/3.0 - EW3=Y3-R/3.0 - C1=ABS(EW1-EW2) - C2=ABS(EW2-EW3) - C3=ABS(EW3-EW1) - - IF(C1.LT.TOL) THEN -! EW1 is equal to EW2 - D3=1.0/(EW3-EW1)/(EW3-EW2) - M1=M-EW1*math_I3 - M2=M-EW2*math_I3 - EB3=math_mul33x33(M1,M2)*D3 - - EB1=math_I3-EB3 -! both EB2 and EW2 are set to zero so that they do not -! contribute to U in PDECOMPOSITION - EW2=0.0 - ELSE IF(C2.LT.TOL) THEN -! EW2 is equal to EW3 - D1=1.0/(EW1-EW2)/(EW1-EW3) - M2=M-math_I3*EW2 - M3=M-math_I3*EW3 - EB1=math_mul33x33(M2,M3)*D1 - EB2=math_I3-EB1 -! both EB3 and EW3 are set to zero so that they do not -! contribute to U in PDECOMPOSITION - EW3=0.0 - ELSE IF(C3.LT.TOL) THEN -! EW1 is equal to EW3 - D2=1.0/(EW2-EW1)/(EW2-EW3) - M1=M-math_I3*EW1 - M3=M-math_I3*EW3 - EB2=math_mul33x33(M1,M3)*D2 - EB1=math_I3-EB2 -! both EB3 and EW3 are set to zero so that they do not -! contribute to U in PDECOMPOSITION - EW3=0.0 - ELSE -! all three eigenvectors are different - D1=1.0/(EW1-EW2)/(EW1-EW3) - D2=1.0/(EW2-EW1)/(EW2-EW3) - D3=1.0/(EW3-EW1)/(EW3-EW2) - M1=M-EW1*math_I3 - M2=M-EW2*math_I3 - M3=M-EW3*math_I3 - EB1=math_mul33x33(M2,M3)*D1 - EB2=math_mul33x33(M1,M3)*D2 - EB3=math_mul33x33(M1,M2)*D3 - - END IF - END IF - RETURN - END SUBROUTINE math_spectral1 - -!************************************************************************** -! volume of tetrahedron given by four vertices -!************************************************************************** - pure function math_volTetrahedron(v1,v2,v3,v4) - - implicit none - - real*8 math_volTetrahedron - real*8, dimension (3), intent(in) :: v1,v2,v3,v4 - real*8, dimension (3,3) :: m - - m(:,1) = v1-v2 - m(:,2) = v2-v3 - m(:,3) = v3-v4 - - math_volTetrahedron = math_det3x3(m)/6.0 - - end function math_volTetrahedron - -!subroutines below are for postprocessing with python - -!two small helper functions for indexing -! CAREFULL, index and location runs from 0 to N-1 (python style) - - function mesh_location(idx,resolution) - integer, intent(in) :: idx - integer, intent(in) :: resolution(3) - integer :: mesh_location(3) - mesh_location = (/modulo(idx/ resolution(3) / resolution(2),resolution(1)), & - modulo(idx/ resolution(3), resolution(2)), & - modulo(idx, resolution(3))/) - end function mesh_location - - function mesh_index(location,resolution) - integer, intent(in) :: location(3) - integer, intent(in) :: resolution(3) - integer :: mesh_index - - mesh_index = modulo(location(3), resolution(3)) +& - (modulo(location(2), resolution(2)))*resolution(3) +& - (modulo(location(1), resolution(1)))*resolution(3)*resolution(2) - end function mesh_index - - end module math - - - - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine mesh(res_x,res_y,res_z,geomdim,defgrad_av,centroids,nodes) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! Routine to build a regular mesh of cubes for given coordinates (= center of the cubes) -! - implicit none - - real*8 geomdim(3) - integer res_x, res_y, res_z - real*8 wrappedCentroids(res_x+2,res_y+2,res_z+2,3) - real*8 nodes(res_x+1,res_y+1,res_z+1,3) - real*8 centroids(res_x ,res_y ,res_z ,3) - - integer, dimension(3,8) :: neighbor = reshape((/ & - 0, 0, 0, & - 1, 0, 0, & - 1, 1, 0, & - 0, 1, 0, & - 0, 0, 1, & - 1, 0, 1, & - 1, 1, 1, & - 0, 1, 1 & - /), & - (/3,8/)) - - integer i,j,k,n - real*8, dimension(3,3) :: defgrad_av - integer, dimension(3) :: diag, shift, lookup, me, res - - nodes = 0.0 - diag = 1 - shift = 0 - lookup = 0 - - res = (/res_x,res_y,res_z/) - - wrappedCentroids = 0.0 - wrappedCentroids(2:res_x+1,2:res_y+1,2:res_z+1,:) = centroids - - do k = 0,res_z+1 - do j = 0,res_y+1 - do i = 0,res_x+1 - if (k==0 .or. k==res_z+1 .or. & ! z skin - j==0 .or. j==res_y+1 .or. & ! y skin - i==0 .or. i==res_x+1 ) then ! x skin - me = (/i,j,k/) ! me on skin - shift = sign(abs(res+diag-2*me)/(res+diag),res+diag-2*me) - lookup = me-diag+shift*res - wrappedCentroids(i+1,j+1,k+1,:) = centroids(lookup(1)+1,lookup(2)+1,lookup(3)+1,:) - & - matmul(defgrad_av, shift*geomdim) - endif - enddo; enddo; enddo - do k = 0,res_z - do j = 0,res_y - do i = 0,res_x - do n = 1,8 - nodes(i+1,j+1,k+1,:) = nodes(i+1,j+1,k+1,:) + wrappedCentroids(i+1+neighbor(1,n), & - j+1+neighbor(2,n), & - k+1+neighbor(3,n), :) - enddo; enddo; enddo; enddo - nodes = nodes/8.0 - -end subroutine mesh - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine deformed(res_x,res_y,res_z,geomdim,defgrad,defgrad_av,coord_avgCorner) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! Routine to calculate coordinates in current configuration for given defgrad -! using linear interpolation (blurres out high frequency defomation) -! - implicit none - real*8 geomdim(3) - integer res_x, res_y, res_z - real*8 coord(8,6,res_x,res_y,res_z,3) - real*8 coord_avgOrder(8,res_x,res_y,res_z,3) - real*8 coord_avgCorner(res_x,res_y,res_z,3) - real*8 defgrad(res_x,res_y,res_z,3,3) - integer, dimension(3,8) :: corner = reshape((/ & - 0, 0, 0,& - 1, 0, 0,& - 1, 1, 0,& - 0, 1, 0,& - 1, 1, 1,& - 0, 1, 1,& - 0, 0, 1,& - 1, 0, 1 & - /), & - (/3,8/)) - integer, dimension(3,8) :: step = reshape((/ & - 1, 1, 1,& - -1, 1, 1,& - -1,-1, 1,& - 1,-1, 1,& - -1,-1,-1,& - 1,-1,-1,& - 1, 1,-1,& - -1, 1,-1 & - /), & - (/3,8/)) - integer, dimension(3,6) :: order = reshape((/ & - 1, 2, 3,& - 1, 3, 2,& - 2, 1, 3,& - 2, 3, 1,& - 3, 1, 2,& - 3, 2, 1 & - /), & - (/3,6/)) - - real*8 myStep(3), fones(3), parameter_coords(3) - real*8 defgrad_av(3,3) - real*8 negative(3), positive(3) - integer rear(3), init(3), ones(3), oppo(3), me(3), res(3) - integer i, j, k, s, o - - print*, 'Restore geometry using linear integration' - print '(a,/,e12.5,e12.5,e12.5)', ' Dimension:', geomdim - print '(a,/,i5,i5,i5)', ' Resolution:', res_x,res_y,res_z - ones = 1 - fones = 1.0 - coord_avgOrder=0.0 - - res = (/res_x,res_y,res_z/) - - do s = 0, 7 ! corners (from 0 to 7) - init = corner(:,s+1)*(res-ones) +ones - oppo = corner(:,mod((s+4),8)+1)*(res-ones) +ones - do o=1,6 ! orders ! from 1 to 6) - do k = init(order(3,o)), oppo(order(3,o)), step(order(3,o),s+1) - rear(order(2,o)) = init(order(2,o)) - do j = init(order(2,o)), oppo(order(2,o)), step(order(2,o),s+1) - rear(order(1,o)) = init(order(1,o)) - do i = init(order(1,o)), oppo(order(1,o)), step(order(1,o),s+1) - me(order(1,o)) = i - me(order(2,o)) = j - me(order(3,o)) = k - if ( (me(1)==init(1)).and.(me(2)==init(2)).and. (me(3)==init(3)) ) then - coord(s+1,o,me(1),me(2),me(3),:) = geomdim * (matmul(defgrad_av,corner(:,s+1)) + & - matmul(defgrad(me(1),me(2),me(3),:,:),0.5*step(:,s+1)/res)) - - else - myStep = (me-rear)*geomdim/res - coord(s+1,o,me(1),me(2),me(3),:) = coord(s+1,o,rear(1),rear(2),rear(3),:) + & - 0.5*matmul(defgrad(me(1),me(2),me(3),:,:) + & - defgrad(rear(1),rear(2),rear(3),:,:),myStep) - endif - rear = me - enddo; enddo; enddo; enddo - do i=1,6 - coord_avgOrder(s+1,:,:,:,:) = coord_avgOrder(s+1,:,:,:,:) + coord(s+1,i,:,:,:,:)/6.0 - enddo - enddo - - do k=0, res_z-1 - do j=0, res_y-1 - do i=0, res_x-1 - parameter_coords = (2.0*(/i+0.0,j+0.0,k+0.0/)-real(res)+fones)/(real(res)-fones) - positive = fones + parameter_coords - negative = fones - parameter_coords - coord_avgCorner(i+1,j+1,k+1,:) = ( coord_avgOrder(1,i+1,j+1,k+1,:) *negative(1)*negative(2)*negative(3)& - + coord_avgOrder(2,i+1,j+1,k+1,:) *positive(1)*negative(2)*negative(3)& - + coord_avgOrder(3,i+1,j+1,k+1,:) *positive(1)*positive(2)*negative(3)& - + coord_avgOrder(4,i+1,j+1,k+1,:) *negative(1)*positive(2)*negative(3)& - + coord_avgOrder(5,i+1,j+1,k+1,:) *positive(1)*positive(2)*positive(3)& - + coord_avgOrder(6,i+1,j+1,k+1,:) *negative(1)*positive(2)*positive(3)& - + coord_avgOrder(7,i+1,j+1,k+1,:) *negative(1)*negative(2)*positive(3)& - + coord_avgOrder(8,i+1,j+1,k+1,:) *positive(1)*negative(2)*positive(3))*0.125 - enddo; enddo; enddo -end subroutine deformed - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine deformed_fft(res_x,res_y,res_z,geomdim,defgrad,defgrad_av,scaling,coords) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! Routine to calculate coordinates in current configuration for given defgrad -! using integration in Fourier space (more accurate than deformed(...)) -! - implicit none - integer res_x, res_y, res_z - real*8 geomdim(3) - real*8 defgrad(res_x,res_y,res_z,3,3) - real*8 defgrad_av(3,3) - real*8 scaling - real*8 coords(res_x,res_y,res_z,3) - complex*16 coords_fft(res_x/2+1,res_y,res_z,3) - complex*16 defgrad_fft(res_x,res_y,res_z,3,3) - integer i, j, k - integer k_s(3) - real*8 step(3) - real*8 offset_coords(3) - real*8, parameter :: pi = 3.14159265358979323846264338327950288419716939937510 - integer*8 :: plan_fft(2) - include 'fftw3.f' !header file for fftw3 (declaring variables). Library files are also needed - - print*, 'Restore geometry using FFT-based integration' - print '(a,/,e12.5,e12.5,e12.5)', ' Dimension:', geomdim - print '(a,/,i5,i5,i5)', ' Resolution:', res_x,res_y,res_z - - call dfftw_plan_many_dft(plan_fft(1),3,(/res_x,res_y,res_z/),9,& - defgrad_fft,(/res_x,res_y,res_z/),1,res_x*res_y*res_z,& - defgrad_fft,(/res_x,res_y,res_z/),1,res_x*res_y*res_z,FFTW_FORWARD,FFTW_PATIENT) - - call dfftw_plan_many_dft_c2r(plan_fft(2),3,(/res_x,res_y,res_z/),3,& - coords_fft,(/res_x/2+1,res_y,res_z/),1,(res_x/2+1)*res_y*res_z,& - coords, (/res_x, res_y,res_z/),1, res_x* res_y*res_z,FFTW_PATIENT) - - coords_fft = 0.0 - defgrad_fft = defgrad - - step(1) = geomdim(1)/real(res_x) - step(2) = geomdim(2)/real(res_y) - step(3) = geomdim(3)/real(res_z) - - call dfftw_execute_dft(plan_fft(1), defgrad_fft, defgrad_fft) - - do k = 1, res_z - k_s(3) = k-1 - if(k > res_z/2+1) k_s(3) = k_s(3)-res_z - do j = 1, res_y - k_s(2) = j-1 - if(j > res_y/2+1) k_s(2) = k_s(2)-res_y - do i = 1, res_x/2+1 - k_s(1) = i-1 - if(i/=1) coords_fft(i,j,k,:) = coords_fft(i,j,k,:)& - + defgrad_fft(i,j,k,:,1)*geomdim(1)/(real(k_s(1))*cmplx(0.0,1.0)*pi*2.0) - if(j/=1) coords_fft(i,j,k,:) = coords_fft(i,j,k,:)& - + defgrad_fft(i,j,k,:,2)*geomdim(2)/(real(k_s(2))*cmplx(0.0,1.0)*pi*2.0) - if(k/=1) coords_fft(i,j,k,:) = coords_fft(i,j,k,:)& - + defgrad_fft(i,j,k,:,3)*geomdim(3)/(real(k_s(3))*cmplx(0.0,1.0)*pi*2.0) - enddo; enddo; enddo - - call dfftw_execute_dft_c2r(plan_fft(2), coords_fft, coords) - coords = coords/real(res_x*res_y*res_z) - - offset_coords = matmul(defgrad(1,1,1,:,:),step/2.0) - scaling*coords(1,1,1,:) - do k = 1, res_z; do j = 1, res_y; do i = 1, res_x - coords(i,j,k,:) = scaling*coords(i,j,k,:) + offset_coords + matmul(defgrad_av,& - (/step(1)*real(i-1),& - step(2)*real(j-1),& - step(3)*real(k-1)/)) - - enddo; enddo; enddo -end subroutine deformed_fft - - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine volume_compare(res_x,res_y,res_z,geomdim,nodes,defgrad,volume_mismatch) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! Routine to calculate the mismatch between volume of reconstructed (compatible) -! cube and determinant of defgrad at the FP - - use math - implicit none - - real*8 geomdim(3) - integer res_x, res_y, res_z - real*8 nodes(res_x+1,res_y+1,res_z+1,3) - real*8 defgrad(res_x ,res_y ,res_z ,3,3) - real*8 volume_mismatch(res_x ,res_y ,res_z ) - real*8 coords(8,3) - integer i,j,k - real*8 vol_initial - - print*, 'Calculating volume mismatch' - vol_initial = geomdim(1)*geomdim(2)*geomdim(3)/real(res_x)/real(res_y)/real(res_z) - do k = 1,res_z - do j = 1,res_y - do i = 1,res_x - coords(1,:) = nodes(i ,j ,k ,:) - coords(2,:) = nodes(i+1,j ,k ,:) - coords(3,:) = nodes(i+1,j+1,k ,:) - coords(4,:) = nodes(i ,j+1,k ,:) - coords(5,:) = nodes(i ,j, k+1,:) - coords(6,:) = nodes(i+1,j ,k+1,:) - coords(7,:) = nodes(i+1,j+1,k+1,:) - coords(8,:) = nodes(i ,j+1,k+1,:) - volume_mismatch(i,j,k) = abs(math_volTetrahedron(coords(7,:),coords(1,:),coords(8,:),coords(4,:))) & - + abs(math_volTetrahedron(coords(7,:),coords(1,:),coords(8,:),coords(5,:))) & - + abs(math_volTetrahedron(coords(7,:),coords(1,:),coords(3,:),coords(4,:))) & - + abs(math_volTetrahedron(coords(7,:),coords(1,:),coords(3,:),coords(2,:))) & - + abs(math_volTetrahedron(coords(7,:),coords(5,:),coords(2,:),coords(6,:))) & - + abs(math_volTetrahedron(coords(7,:),coords(5,:),coords(2,:),coords(1,:))) - volume_mismatch(i,j,k) = volume_mismatch(i,j,k)/math_det3x3(defgrad(i,j,k,:,:)) - enddo; enddo; enddo - volume_mismatch = volume_mismatch/vol_initial -end subroutine volume_compare - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine shape_compare(res_x,res_y,res_z,geomdim,nodes,centroids,defgrad,shape_mismatch) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! Routine to calculate the mismatch between the vectors from the central point to -! the corners of reconstructed (combatible) volume element and the vectors calculated by deforming -! the initial volume element with the current deformation gradient - implicit none - - real*8 geomdim(3) - integer res_x, res_y, res_z - real*8 nodes(res_x+1,res_y+1,res_z+1,3) - real*8 centroids(res_x ,res_y ,res_z ,3) - real*8 defgrad(res_x ,res_y ,res_z ,3,3) - real*8 shape_mismatch(res_x ,res_y ,res_z) - real*8 coords_initial(8,3) - integer i,j,k - - print*, 'Calculating shape mismatch' - coords_initial(1,:) = (/-geomdim(1)/2.0/real(res_x),-geomdim(2)/2.0/real(res_y),-geomdim(3)/2.0/real(res_z)/) - coords_initial(2,:) = (/+geomdim(1)/2.0/real(res_x),-geomdim(2)/2.0/real(res_y),-geomdim(3)/2.0/real(res_z)/) - coords_initial(3,:) = (/+geomdim(1)/2.0/real(res_x),+geomdim(2)/2.0/real(res_y),-geomdim(3)/2.0/real(res_z)/) - coords_initial(4,:) = (/-geomdim(1)/2.0/real(res_x),+geomdim(2)/2.0/real(res_y),-geomdim(3)/2.0/real(res_z)/) - coords_initial(5,:) = (/-geomdim(1)/2.0/real(res_x),-geomdim(2)/2.0/real(res_y),+geomdim(3)/2.0/real(res_z)/) - coords_initial(6,:) = (/+geomdim(1)/2.0/real(res_x),-geomdim(2)/2.0/real(res_y),+geomdim(3)/2.0/real(res_z)/) - coords_initial(7,:) = (/+geomdim(1)/2.0/real(res_x),+geomdim(2)/2.0/real(res_y),+geomdim(3)/2.0/real(res_z)/) - coords_initial(8,:) = (/-geomdim(1)/2.0/real(res_x),+geomdim(2)/2.0/real(res_y),+geomdim(3)/2.0/real(res_z)/) - do i=1,8 - enddo - do k = 1,res_z - do j = 1,res_y - do i = 1,res_x - shape_mismatch(i,j,k) = & - sqrt(sum((nodes(i ,j ,k ,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(1,:)))**2.0))& - + sqrt(sum((nodes(i+1,j ,k ,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(2,:)))**2.0))& - + sqrt(sum((nodes(i+1,j+1,k ,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(3,:)))**2.0))& - + sqrt(sum((nodes(i ,j+1,k ,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(4,:)))**2.0))& - + sqrt(sum((nodes(i ,j, k+1,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(5,:)))**2.0))& - + sqrt(sum((nodes(i+1,j ,k+1,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(6,:)))**2.0))& - + sqrt(sum((nodes(i+1,j+1,k+1,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(7,:)))**2.0))& - + sqrt(sum((nodes(i ,j+1,k+1,:) - centroids(i,j,k,:) - matmul(defgrad(i,j,k,:,:), coords_initial(8,:)))**2.0)) - enddo; enddo; enddo - end subroutine shape_compare - -!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine inverse_reconstruction(res_x,res_y,res_z,reference_configuration,current_configuration,defgrad) -!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! Routine to calculate deformation gradient from reference and current configuration -! NOT WORKING BY NOW!!!!!!!!!!!!! -! - use math - implicit none - integer res_x, res_y, res_z - real*8 reference_configuration(res_x+1,res_y+1,res_z+1,3) - real*8 current_configuration(res_x+1,res_y+1,res_z+1,3) - real*8 defgrad(res_x,res_y,res_z,3,3) - real*8 delta, tolerance, res, res_center - real*8 reference(8,3) - real*8 current(8,3) - real*8 defgrad_temp(3,3) - real*8 dres_dF(3,3) - real*8 identity(3,3) - real*8 ref_bar(3) - real*8 current_bar(3) - real*8 r(8) - real*8 differentiate(9,3,3) - integer i, j, k, m, l, x, y, o - - identity = 0.0 - identity(1,1) = 1.0 - identity(2,2) = 1.0 - identity(3,3) = 1.0 - - differentiate = 0.0 - - tolerance = 1e-10 - delta = 1e-9 - - k = 0 - do j = 1, 3; do i = 1, 3 - k = k+1 - differentiate(k,i,j) = 1.0 - enddo; enddo - - do k = 1, res_z - do j = 1, res_y - do i = 1, res_x - reference(1,:) = reference_configuration(i ,j ,k ,:) - reference(2,:) = reference_configuration(i+1,j ,k ,:) - reference(3,:) = reference_configuration(i+1,j+1,k ,:) - reference(4,:) = reference_configuration(i ,j+1,k ,:) - reference(5,:) = reference_configuration(i ,j ,k+1,:) - reference(6,:) = reference_configuration(i+1,j ,k+1,:) - reference(7,:) = reference_configuration(i+1,j+1,k+1,:) - reference(8,:) = reference_configuration(i ,j+1,k+1,:) - current(1,:) = current_configuration(i ,j ,k ,:) - current(2,:) = current_configuration(i+1,j ,k ,:) - current(3,:) = current_configuration(i+1,j+1,k ,:) - current(4,:) = current_configuration(i ,j+1,k ,:) - current(5,:) = current_configuration(i ,j ,k+1,:) - current(6,:) = current_configuration(i+1,j ,k+1,:) - current(7,:) = current_configuration(i+1,j+1,k+1,:) - current(8,:) = current_configuration(i ,j+1,k+1,:) - - do o=1,3 - ref_bar(o) = sum(reference(:,o))/8.0 - current_bar(o) = sum(current(:,o))/8.0 - enddo - - do o=1,8 - reference(o,:) = reference(o,:) -ref_bar - current(o,:) = current(o,:) -current_bar - enddo - - defgrad_temp = identity - res_center = 2.0*tolerance - o=0 - do while(res_center >= tolerance) - o = o + 1 - do l = 1,8 ! loop over corners - r(l) = sqrt(sum((current(l,:)-matmul(defgrad_temp,reference(l,:)))**2)) ! corner distance - enddo - res_center = sum(r*r) ! current residuum - print*, 'res_center', res_center - m=0 - do y=1,3; do x=1,3 ! numerical differentiation - m = m+1 - do l = 1,8 - r(l) = sqrt(sum((current(l,:)-matmul((defgrad_temp+differentiate(m,:,:)*delta),reference(l,:)))**2)) ! corner distance - enddo - res = sum(r*r) - print*,'res step', m, res - dres_dF(x,y) = (res-res_center)/delta - enddo; enddo - print*, 'dres_dF', dres_dF - print*, 'deltadef', math_inv3x3(dres_dF)*res_center - defgrad_temp = defgrad_temp - math_inv3x3(dres_dF)*res_center ! Newton--Raphson - print*, o, res_center -! pause - enddo - defgrad(i,j,k,:,:) = defgrad_temp - enddo; enddo; enddo - -end subroutine inverse_reconstruction - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine tensor_avg(res_x,res_y,res_z,tensor,avg) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -!calculate average of tensor field -! - - implicit none - integer res_x, res_y, res_z - real*8 tensor(res_x,res_y,res_z,3,3) - real*8 avg(3,3) - real*8 wgt - integer m,n - - wgt = 1/real(res_x*res_y*res_z) - - do m = 1,3; do n = 1,3 - avg(m,n) = sum(tensor(:,:,:,m,n)) * wgt - enddo; enddo -end subroutine tensor_avg - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine logstrain_spat(res_x,res_y,res_z,defgrad,logstrain_field) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -!calculate logarithmic strain in spatial configuration for given defgrad field -! - use math - implicit none - integer res_x, res_y, res_z - integer i, j, k - real*8 defgrad(res_x,res_y,res_z,3,3) - real*8 logstrain_field(res_x,res_y,res_z,3,3) - real*8 temp33_Real(3,3), temp33_Real2(3,3) - real*8 eigenvectorbasis(3,3,3) - real*8 eigenvalue(3) - logical errmatinv - - do k = 1, res_z; do j = 1, res_y; do i = 1, res_x - call math_pDecomposition(defgrad(i,j,k,:,:),temp33_Real2,temp33_Real,errmatinv) !store R in temp33_Real - temp33_Real2 = math_inv3x3(temp33_Real) - temp33_Real = math_mul33x33(defgrad(i,j,k,:,:),temp33_Real2) ! v = F o inv(R), store in temp33_Real2 - call math_spectral1(temp33_Real, eigenvalue(1), eigenvalue(2), eigenvalue(3),& - eigenvectorbasis(1,:,:), eigenvectorbasis(2,:,:), eigenvectorbasis(3,:,:)) - eigenvalue = log(sqrt(eigenvalue)) - logstrain_field(i,j,k,:,:) = eigenvalue(1)*eigenvectorbasis(1,:,:)+& - eigenvalue(2)*eigenvectorbasis(2,:,:)+& - eigenvalue(3)*eigenvectorbasis(3,:,:) - enddo; enddo; enddo - end subroutine logstrain_spat - - !+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine logstrain_mat(res_x,res_y,res_z,defgrad,logstrain_field) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -!calculate logarithmic strain in material configuration for given defgrad field -! - use math - implicit none - integer res_x, res_y, res_z - integer i, j, k - real*8 defgrad(res_x,res_y,res_z,3,3) - real*8 logstrain_field(res_x,res_y,res_z,3,3) - real*8 temp33_Real(3,3), temp33_Real2(3,3) - real*8 eigenvectorbasis(3,3,3) - real*8 eigenvalue(3) - logical errmatinv - - do k = 1, res_z; do j = 1, res_y; do i = 1, res_x - call math_pDecomposition(defgrad(i,j,k,:,:),temp33_Real,temp33_Real2,errmatinv) !store U in temp33_Real - call math_spectral1(temp33_Real, eigenvalue(1), eigenvalue(2), eigenvalue(3),& - eigenvectorbasis(1,:,:), eigenvectorbasis(2,:,:), eigenvectorbasis(3,:,:)) - eigenvalue = log(sqrt(eigenvalue)) - logstrain_field(i,j,k,:,:) = eigenvalue(1)*eigenvectorbasis(1,:,:)+& - eigenvalue(2)*eigenvectorbasis(2,:,:)+& - eigenvalue(3)*eigenvectorbasis(3,:,:) - enddo; enddo; enddo - end subroutine logstrain_mat - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine calculate_cauchy(res_x,res_y,res_z,defgrad,p_stress,c_stress) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -!calculate cauchy stress for given PK1 stress and defgrad field -! - use math - implicit none - integer res_x, res_y, res_z - integer i, j, k - real*8 defgrad(res_x,res_y,res_z,3,3) - real*8 p_stress(res_x,res_y,res_z,3,3) - real*8 c_stress(res_x,res_y,res_z,3,3) - real*8 jacobi - c_stress = 0.0 - do k = 1, res_z; do j = 1, res_y; do i = 1, res_x - jacobi = math_det3x3(defgrad(i,j,k,:,:)) - c_stress(i,j,k,:,:) = matmul(p_stress(i,j,k,:,:),transpose(defgrad(i,j,k,:,:)))/jacobi - enddo; enddo; enddo -end subroutine calculate_cauchy - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine calculate_mises(res_x,res_y,res_z,tensor,vm) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -!calculate von Mises equivalent of tensor field -! - implicit none - integer res_x, res_y, res_z - integer i, j, k - real*8 tensor(res_x,res_y,res_z,3,3) - real*8 vm(res_x,res_y,res_z,1) - real*8 deviator(3,3) - real*8 delta(3,3) - real*8 J_2 - - delta =0.0 - delta(1,1) = 1.0 - delta(2,2) = 1.0 - delta(3,3) = 1.0 - do k = 1, res_z; do j = 1, res_y; do i = 1, res_x - deviator = tensor(i,j,k,:,:) - 1.0/3.0*tensor(i,j,k,1,1)*tensor(i,j,k,2,2)*tensor(i,j,k,3,3)*delta - J_2 = deviator(1,1)*deviator(2,2)& - + deviator(2,2)*deviator(3,3)& - + deviator(1,1)*deviator(3,3)& - - (deviator(1,2))**2& - - (deviator(2,3))**2& - - (deviator(1,3))**2 - vm(i,j,k,:) = sqrt(3*J_2) - enddo; enddo; enddo -end subroutine calculate_mises - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine divergence_fft(res_x,res_y,res_z,vec_tens,geomdim,field,divergence_field) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! calculates divergence field using integration in Fourier space -!use vec_tens to decide if tensor (3) or vector (1) - - implicit none - integer res_x, res_y, res_z, vec_tens - real*8 geomdim(3) - real*8 field(res_x,res_y,res_z,vec_tens,3) - real*8 field_copy(res_x,res_y,res_z,vec_tens,3) - real*8 xi(res_x,res_y,res_z,3) - real*8 divergence_field(res_x,res_y,res_z,vec_tens) - complex*16 divergence_field_fft(res_x/2+1,res_y,res_z,vec_tens) - complex*16 field_fft(res_x,res_y,res_z,vec_tens,3) - complex*16 img - integer i, j, k - real*8, parameter :: pi = 3.14159265358979323846264338327950288419716939937510 - integer*8 :: plan_fft(2) - include 'fftw3.f' !header file for fftw3 (declaring variables). Library files are also needed - - img = cmplx(0.0,1.0) - - call dfftw_plan_many_dft_r2c(plan_fft(1),3,(/res_x,res_y,res_z/),vec_tens*3,& - field_copy,(/res_x,res_y,res_z/),1,res_x*res_y*res_z,& - field_fft,(/res_x/2+1,res_y,res_z/),1,(res_x/2+1)*res_y*res_z,FFTW_PATIENT) - - call dfftw_plan_many_dft_c2r(plan_fft(2),3,(/res_x,res_y,res_z/),vec_tens,& - divergence_field_fft,(/res_x/2+1,res_y,res_z/),1,(res_x/2+1)*res_y*res_z,& - divergence_field,(/res_x,res_y,res_z/),1,res_x*res_y*res_z,FFTW_PATIENT) - -! field_copy is destroyed during plan creation - field_copy = field - - call dfftw_execute_dft_r2c(plan_fft(1), field_copy, field_fft) - - xi = 0.0 -! Alternative calculation of discrete frequencies k_s, ordered as in FFTW (wrap around) -! do k = 0,res_z/2 -1 - ! do j = 0,res_y/2 -1 - ! do i = 0,res_x/2 -1 - ! xi(1+mod(res_x-i,res_x),1+mod(res_y-j,res_y),1+mod(res_z-k,res_z),:) = (/-i,-j,-k/)/geomdim - ! xi(1+i, 1+mod(res_y-j,res_y),1+mod(res_z-k,res_z),:) = (/ i,-j,-k/)/geomdim - ! xi(1+mod(res_x-i,res_x),1+j, 1+mod(res_z-k,res_z),:) = (/-i, j,-k/)/geomdim - ! xi(1+i, 1+j, 1+mod(res_z-k,res_z),:) = (/ i, j,-k/)/geomdim - ! xi(1+mod(res_x-i,res_x),1+mod(res_y-j,res_y),1+k, :) = (/-i,-j, k/)/geomdim - ! xi(1+i, 1+mod(res_y-j,res_y),1+k, :) = (/ i,-j, k/)/geomdim - ! xi(1+mod(res_x-i,res_x),1+j, 1+k, :) = (/-i, j, k/)/geomdim - ! xi(1+i, 1+j, 1+k, :) = (/ i, j, k/)/geomdim - ! xi(1+i, 1+j, 1+k, :) = (/ i, j, k/)/geomdim - ! xi(1+mod(res_x-i,res_x),1+j, 1+k, :) = (/-i, j, k/)/geomdim - ! xi(1+i, 1+mod(res_y-j,res_y),1+k, :) = (/ i,-j, k/)/geomdim - ! xi(1+mod(res_x-i,res_x),1+mod(res_y-j,res_y),1+k, :) = (/-i,-j, k/)/geomdim - ! xi(1+i, 1+j, 1+mod(res_z-k,res_z),:) = (/ i, j,-k/)/geomdim - ! xi(1+mod(res_x-i,res_x),1+j, 1+mod(res_z-k,res_z),:) = (/-i, j,-k/)/geomdim - ! xi(1+i, 1+mod(res_y-j,res_y),1+mod(res_z-k,res_z),:) = (/ i,-j,-k/)/geomdim - ! xi(1+mod(res_x-i,res_x),1+mod(res_y-j,res_y),1+mod(res_z-k,res_z),:) = (/-i,-j,-k/)/geomdim - ! enddo; enddo; enddo - - do k = 0, res_z-1 - do j = 0, res_y-1 - do i = 0, res_x/2 - xi(i+1,j+1,k+1,:) = (/real(i),real(j),real(k)/)/geomdim - if(k==res_z/2) xi(i+1,j+1,k+1,3)= 0.0 ! set highest frequencies to zero - if(j==res_y/2) xi(i+1,j+1,k+1,2)= 0.0 - if(i==res_x/2) xi(i+1,j+1,k+1,1)= 0.0 - enddo; enddo; enddo - - - do k = 1, res_z - do j = 1, res_y - do i = 1, res_x/2+1 - divergence_field_fft(i,j,k,1) = sum(field_fft(i,j,k,1,:)*xi(i,j,k,:)) - if(vec_tens == 3) then - divergence_field_fft(i,j,k,2) = sum(field_fft(i,j,k,2,:)*xi(i,j,k,:)) - divergence_field_fft(i,j,k,3) = sum(field_fft(i,j,k,3,:)*xi(i,j,k,:)) - endif - enddo; enddo; enddo - divergence_field_fft = divergence_field_fft*img*2.0*pi - - call dfftw_execute_dft_c2r(plan_fft(2), divergence_field_fft, divergence_field) - -end subroutine divergence_fft - -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -subroutine divergence(res_x,res_y,res_z,vec_tens,order,geomdim,field,divergence_field) -!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -! calculates divergence field using FDM with variable accuracy -!use vec_tes to decide if tensor (3) or vector (1) - - use math - implicit none - integer res_x, res_y, res_z, vec_tens, order - integer coordinates(6,3) - real*8 geomdim(3) - real*8 field(res_x,res_y,res_z,vec_tens,3) - real*8 divergence_field(res_x,res_y,res_z,vec_tens) - integer i, j, k, m, l - real*8, dimension(4,4) :: FDcoefficient = reshape((/ & !from http://en.wikipedia.org/wiki/Finite_difference_coefficients - 1.0/2.0, 0.0, 0.0, 0.0,& - 2.0/3.0,-1.0/12.0, 0.0, 0.0,& - 3.0/4.0,-3.0/20.0,1.0/ 60.0, 0.0,& - 4.0/5.0,-1.0/ 5.0,4.0/105.0,-1.0/280.0/),& - (/4,4/)) - divergence_field = 0.0 - order = order + 1 - do k = 0, res_z-1; do j = 0, res_y-1; do i = 0, res_x-1 - do m = 1, order - coordinates(1,:) = mesh_location(mesh_index((/i+m,j,k/),(/res_x,res_y,res_z/)),(/res_x,res_y,res_z/)) + (/1,1,1/) - coordinates(2,:) = mesh_location(mesh_index((/i-m,j,k/),(/res_x,res_y,res_z/)),(/res_x,res_y,res_z/)) + (/1,1,1/) - coordinates(3,:) = mesh_location(mesh_index((/i,j+m,k/),(/res_x,res_y,res_z/)),(/res_x,res_y,res_z/)) + (/1,1,1/) - coordinates(4,:) = mesh_location(mesh_index((/i,j-m,k/),(/res_x,res_y,res_z/)),(/res_x,res_y,res_z/)) + (/1,1,1/) - coordinates(5,:) = mesh_location(mesh_index((/i,j,k+m/),(/res_x,res_y,res_z/)),(/res_x,res_y,res_z/)) + (/1,1,1/) - coordinates(6,:) = mesh_location(mesh_index((/i,j,k-m/),(/res_x,res_y,res_z/)),(/res_x,res_y,res_z/)) + (/1,1,1/) - do l = 1, vec_tens - divergence_field(i+1,j+1,k+1,l) = divergence_field(i+1,j+1,k+1,l) + FDcoefficient(m,order) * & - ((field(coordinates(1,1),coordinates(1,2),coordinates(1,3),l,1)- & - field(coordinates(2,1),coordinates(2,2),coordinates(2,3),l,1))*real(res_x)/geomdim(1) +& - (field(coordinates(3,1),coordinates(3,2),coordinates(3,3),l,2)- & - field(coordinates(4,1),coordinates(4,2),coordinates(4,3),l,2))*real(res_y)/geomdim(2) +& - (field(coordinates(5,1),coordinates(5,2),coordinates(5,3),l,3)- & - field(coordinates(6,1),coordinates(6,2),coordinates(6,3),l,3))*real(res_z)/geomdim(3)) - enddo - enddo - enddo; enddo; enddo -end subroutine divergence - - diff --git a/processing/post/make_postprocessingMath b/processing/post/make_postprocessingMath index a36e35b4f..e492fb8ca 100755 --- a/processing/post/make_postprocessingMath +++ b/processing/post/make_postprocessingMath @@ -10,8 +10,7 @@ # for the generation of the pyf file: # f2py -m postprocessingMath -h postprocessingMath.pyf --overwrite-signature postprocessingMath.f90 -# --f90flags="-heap-arrays 500000000" prevents segmentation fault for large arrays -# use ./configure --enable-portable-binary --enable-shared for the compilation of fftw3.2.2 +# use ./configure --enable-sse2 --enable-shared for the compilation of fftw3.3 if [[ $# -eq 0 ]]; then wd='.' @@ -20,10 +19,10 @@ else fi cd $wd -rm postprocessingMath.so +rm ../../lib/postprocessingMath.so f2py -c \ postprocessingMath.pyf \ postprocessingMath.f90 \ --lfftw3 \ +../../lib/libfftw3.a \ -L./ -#--f90flags="-heap-arrays 500000000" +mv postprocessingMath.so ../../lib/.