added auto scaling of dimension to voronoi_tessellation.f90. If dimension(i) == 0, it will get the smallest step of the remaining dimensions in that direction. Same is now done by patchFromReconstructedBoundaries
setup_processing.py now gives executables the extension *.exe and removes the old executables before compiling
This commit is contained in:
Martin Diehl
parent
39b97f7b67
commit
272f7cc655
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@ -1,6 +1,6 @@
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#!/usr/bin/env python
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#!/usr/bin/env python
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import sys,os,math,re
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import sys,os,math,re,string
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from optparse import OptionParser, OptionGroup, Option, SUPPRESS_HELP
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from optparse import OptionParser, OptionGroup, Option, SUPPRESS_HELP
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@ -739,8 +739,8 @@ def fftbuild(rcData, height,xframe,yframe,resolution,extrusion): # bu
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ysize = maxY+2*yframe
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ysize = maxY+2*yframe
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xres=round(resolution/2.0)*2 # use only even resolution
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xres=round(resolution/2.0)*2 # use only even resolution
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yres=round(xres/xsize*ysize/2.0)*2 # calculate other resolutions
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yres=round(xres/xsize*ysize/2.0)*2 # calculate other resolutions
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zres=round(1)
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zres = 1
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zsize = xsize/xres*zres # calculate z size
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zsize = min([xsize/xres,ysize/yres])
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fftdata = {'fftpoints':[], \
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fftdata = {'fftpoints':[], \
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'resolution':(xres,yres,zres), \
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'resolution':(xres,yres,zres), \
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@ -127,7 +127,7 @@
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endfunction
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endfunction
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!********************************************************************
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!********************************************************************
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! locate at most N space-separated parts in line
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! locate at most N space-separated parts in line
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! return array containing number of parts in line and
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! return array containing number of parts in line and
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! the left/right positions of at most N to be used by IO_xxxVal
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! the left/right positions of at most N to be used by IO_xxxVal
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@ -172,10 +172,12 @@ program voronoi
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logical gotN_Seeds, gotResolution
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logical gotN_Seeds, gotResolution
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logical, dimension(:), allocatable :: grainCheck
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logical, dimension(:), allocatable :: grainCheck
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character(len=1024) input_name, output_name, format1, format2, N_Digits, line, key
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character(len=1024) input_name, output_name, format1, format2, N_Digits, line, key
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integer(pInt) a, b, c, N_Seeds, theGrain, i, j, k, l, m
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integer(pInt) N_Seeds, theGrain, i, j, k, l, m
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integer(pInt), dimension (1+2*7) :: posGeom
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integer(pInt), dimension (1+2*7) :: posGeom
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real(pReal), dimension(:,:), allocatable :: grainEuler, seeds
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real(pReal), dimension(:,:), allocatable :: grainEuler, seeds
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real(pReal), dimension(3) :: step,dim,delta
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real(pReal), dimension(3) :: step,geomdim,delta
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integer(pInt), dimension(3) :: resolution
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logical, dimension(3) :: validDim
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real(pReal) minDist, theDist
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real(pReal) minDist, theDist
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real(pReal), parameter :: pi = 3.14159265358979323846264338327950288419716939937510_pReal
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real(pReal), parameter :: pi = 3.14159265358979323846264338327950288419716939937510_pReal
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@ -209,11 +211,11 @@ program voronoi
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do i = 2,6,2
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do i = 2,6,2
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select case (IO_lc(IO_stringValue(line,posGeom,i)))
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select case (IO_lc(IO_stringValue(line,posGeom,i)))
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case('a')
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case('a')
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a = IO_intValue(line,posGeom,i+1)
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resolution(1) = IO_intValue(line,posGeom,i+1)
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case('b')
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case('b')
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b = IO_intValue(line,posGeom,i+1)
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resolution(2) = IO_intValue(line,posGeom,i+1)
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case('c')
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case('c')
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c = IO_intValue(line,posGeom,i+1)
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resolution(3) = IO_intValue(line,posGeom,i+1)
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end select
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end select
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enddo
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enddo
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end select
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end select
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@ -225,24 +227,24 @@ program voronoi
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allocate(grainCheck(N_Seeds))
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allocate(grainCheck(N_Seeds))
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grainCheck = .false.
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grainCheck = .false.
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print*, 'resolution: ' ,a,b,c
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print*, 'resolution: ' ,resolution(1),resolution(2),resolution(3)
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write(*, '(A)', advance = 'NO') 'resolution in x: '
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write(*, '(A)', advance = 'NO') 'resolution in x: '
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read(*, *), a
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read(*, *), resolution(1)
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write(*, '(A)', advance = 'NO') 'resolution in y: '
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write(*, '(A)', advance = 'NO') 'resolution in y: '
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read(*, *), b
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read(*, *), resolution(2)
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write(*, '(A)', advance = 'NO') 'resolution in z: '
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write(*, '(A)', advance = 'NO') 'resolution in z: '
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read(*, *), c
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read(*, *), resolution(3)
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step(1) = 1.0_pReal/real(a,pReal)
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step(1) = 1.0_pReal/real(resolution(1),pReal)
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step(2) = 1.0_pReal/real(b,pReal)
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step(2) = 1.0_pReal/real(resolution(2),pReal)
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step(3) = 1.0_pReal/real(c,pReal)
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step(3) = 1.0_pReal/real(resolution(3),pReal)
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write(*, '(A)', advance = 'NO') 'size in x: '
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write(*, '(A)', advance = 'NO') 'size in x: '
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read(*, *), dim(1)
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read(*, *), geomdim(1)
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write(*, '(A)', advance = 'NO') 'size in y: '
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write(*, '(A)', advance = 'NO') 'size in y: '
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read(*, *), dim(2)
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read(*, *), geomdim(2)
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write(*, '(A)', advance = 'NO') 'size in z: '
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write(*, '(A)', advance = 'NO') 'size in z: '
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read(*, *), dim(3)
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read(*, *), geomdim(3)
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rewind(20)
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rewind(20)
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read(20,'(a1024)') line
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read(20,'(a1024)') line
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@ -262,84 +264,101 @@ program voronoi
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grainEuler(i,j) = IO_floatValue(line,posGeom,j+3)
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grainEuler(i,j) = IO_floatValue(line,posGeom,j+3)
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enddo
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enddo
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enddo
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enddo
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close(20)
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close(20)
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!check dimensions, set dimension with 0 to smallest step of other dimensions
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validDim = .false.
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do i = 1,3
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if(geomdim(i) .gt. 0.0) validDim(i) = .true.
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enddo
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if(all(validDim == .false.)) then
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geomdim(maxval(maxloc(resolution))) = 1.0
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validDim(maxval(maxloc(resolution))) = .true.
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print*, 'no valid dimension specified, using automated setting'
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endif
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do i=1,3
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if (validDim(i) == .false.) then
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print*, 'rescaling ivalid dimension' , i
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geomdim(i) = maxval(geomdim/real(resolution),validDim)*real(resolution(i))
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endif
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enddo
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! calculate No. of digits needed for name of the grains
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! calculate No. of digits needed for name of the grains
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i = 1 + int( log10(real( N_Seeds )))
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i = 1 + int( log10(real( N_Seeds )))
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write(N_Digits, *) i
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write(N_Digits, *) i
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N_Digits = adjustl( N_Digits )
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N_Digits = adjustl( N_Digits )
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!write material.config header and add a microstructure entry for every grain
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!write material.config header and add a microstructure entry for every grain
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open(20, file = trim(output_name)//('_material.config'))
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open(20, file = trim(output_name)//('_material.config'))
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write(20, '(A)'), '<microstructure>'
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write(20, '(A)'), '<microstructure>'
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format1 = '(A, I'//trim(N_Digits)//'.'//trim(N_Digits)//', A)'
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format1 = '(A, I'//trim(N_Digits)//'.'//trim(N_Digits)//', A)'
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format2 = '(A, I'//trim(N_Digits)//', A)'
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format2 = '(A, I'//trim(N_Digits)//', A)'
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do i = 1, N_Seeds
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do i = 1, N_Seeds
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write(20, trim(format1)), '[Grain', i, ']'
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write(20, trim(format1)), '[Grain', i, ']'
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write(20, '(A)'), 'crystallite 1'
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write(20, '(A)'), 'crystallite 1'
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write(20, trim(format2)), '(constituent) phase 1 texture ', i, ' fraction 1.0'
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write(20, trim(format2)), '(constituent) phase 1 texture ', i, ' fraction 1.0'
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end do
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end do
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! get random euler angles for every grain, store them in grainEuler and write them to the material.config file
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! get random euler angles for every grain, store them in grainEuler and write them to the material.config file
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format2 = '(6(A, F10.6))'
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format2 = '(6(A, F10.6))'
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write(20, '(/, A)'), '<texture>'
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write(20, '(/, A)'), '<texture>'
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do i = 1, N_Seeds
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do i = 1, N_Seeds
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write(20, trim(format1)), '[Grain', i, ']'
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write(20, trim(format1)), '[Grain', i, ']'
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write(20, trim(format2)), '(gauss) phi1 ', grainEuler(i,1), ' Phi ', grainEuler(i,2), &
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write(20, trim(format2)), '(gauss) phi1 ', grainEuler(i,1), ' Phi ', grainEuler(i,2), &
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&' Phi2 ', grainEuler(i,3), ' scatter 0 fraction 1'
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&' Phi2 ', grainEuler(i,3), ' scatter 0 fraction 1'
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end do
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end do
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close(20)
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close(20)
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print*, ''
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print*, 'material.config done.'
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print*, 'material.config done.'
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!write header of geom file
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!write header of geom file
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open(20, file = ((trim(output_name))//'.geom'))
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open(20, file = ((trim(output_name))//'.geom'))
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open(21, file = ((trim(output_name))//'.spectral'))
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open(21, file = ((trim(output_name))//'.spectral'))
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write(20, '(A)'), '3 header'
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write(20, '(A)'), '3 header'
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write(20, '(A, I8, A, I8, A, I8)'), 'resolution a ', a, ' b ', b, ' c ', c
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write(20, '(A, I8, A, I8, A, I8)'), 'resolution a ', resolution(1), ' b ', resolution(2), ' c ', resolution(3)
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write(20, '(A, g15.10, A, g15.10, A, g15.10)'), 'dimension x ', dim(1), ' y ', dim(2), ' z ', dim(3)
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write(20, '(A, g15.10, A, g15.10, A, g15.10)'), 'dimension x ', geomdim(1), ' y ', geomdim(2), ' z ', geomdim(3)
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write(20, '(A)'), 'homogenization 1'
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write(20, '(A)'), 'homogenization 1'
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format1 = '(I'//trim(N_Digits)//'.'//trim(N_Digits)//')' ! geom format
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format1 = '(I'//trim(N_Digits)//'.'//trim(N_Digits)//')' ! geom format
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format2 = '(3(tr2, f6.2), 3(tr2,g10.5), I10, a)' ! spectral (Lebensohn) format
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format2 = '(3(tr2, f6.2), 3(tr2,g10.5), I10, a)' ! spectral (Lebensohn) format
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! perform voronoi tessellation and write result to files
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! perform voronoi tessellation and write result to files
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do i = 0, a*b*c-1
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do i = 0, resolution(1)*resolution(2)*resolution(3)-1
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minDist = dim(1)*dim(1)+dim(2)*dim(2)+dim(3)*dim(3) ! diagonal of rve
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minDist = geomdim(1)*geomdim(1)+geomdim(2)*geomdim(2)+geomdim(3)*geomdim(3) ! diagonal of rve
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do j = 1, N_Seeds
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do j = 1, N_Seeds
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delta(1) = step(1)*(mod(i , a)+0.5_pReal) - seeds(j,1)
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delta(1) = step(1)*(mod(i , resolution(1))+0.5_pReal) - seeds(j,1)
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delta(2) = step(2)*(mod(i/a , b)+0.5_pReal) - seeds(j,2)
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delta(2) = step(2)*(mod(i/resolution(1) , resolution(2))+0.5_pReal) - seeds(j,2)
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delta(3) = step(3)*(mod(i/a/b, c)+0.5_pReal) - seeds(j,3)
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delta(3) = step(3)*(mod(i/resolution(1)/resolution(2), resolution(3))+0.5_pReal) - seeds(j,3)
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do k = -1, 1 ! left, me, right image
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do k = -1, 1 ! left, me, right image
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do l = -1, 1 ! front, me, back image
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do l = -1, 1 ! front, me, back image
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do m = -1, 1 ! lower, me, upper image
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do m = -1, 1 ! lower, me, upper image
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theDist = ( dim(1) * ( delta(1)-real(k,pReal) ) )**2 + &
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theDist = ( geomdim(1) * ( delta(1)-real(k,pReal) ) )**2 + &
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( dim(2) * ( delta(2)-real(l,pReal) ) )**2 + &
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( geomdim(2) * ( delta(2)-real(l,pReal) ) )**2 + &
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( dim(3) * ( delta(3)-real(m,pReal) ) )**2
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( geomdim(3) * ( delta(3)-real(m,pReal) ) )**2
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if (theDist < minDist) then
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if (theDist < minDist) then
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minDist = theDist
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minDist = theDist
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theGrain = j
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theGrain = j
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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grainCheck(theGrain) = .true.
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grainCheck(theGrain) = .true.
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write(20, trim(format1)), theGrain
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write(20, trim(format1)), theGrain
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write(21, trim(format2)), grainEuler(theGrain,1), grainEuler(theGrain,2), grainEuler(theGrain,3), &
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write(21, trim(format2)), grainEuler(theGrain,1), grainEuler(theGrain,2), grainEuler(theGrain,3), &
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dim(1)*step(1)*(mod(i , a)+0.5_pReal), &
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geomdim(1)*step(1)*(mod(i , resolution(1))+0.5_pReal), &
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dim(2)*step(2)*(mod(i/a , b)+0.5_pReal), &
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geomdim(2)*step(2)*(mod(i/resolution(1) , resolution(2))+0.5_pReal), &
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dim(3)*step(3)*(mod(i/a/b, c)+0.5_pReal), &
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geomdim(3)*step(3)*(mod(i/resolution(1)/resolution(2), resolution(3))+0.5_pReal), &
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theGrain, ' 1'
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theGrain, ' 1'
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enddo
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enddo
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close(20)
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close(20)
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close(21)
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close(21)
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print*, 'voronoi tesselation done.'
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print*, 'voronoi tesselation done.'
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if (all(grainCheck)) then
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if (all(grainCheck)) then
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print*, 'all grains mapped!'
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print*, 'all grains mapped!'
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else
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else
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print*, 'only',count(grainCheck),'grains mapped!'
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print*, 'only',count(grainCheck),'grains mapped!'
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endif
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endif
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@ -72,7 +72,8 @@ for dir in compile:
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src = os.path.abspath(os.path.join(basedir,dir,file))
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src = os.path.abspath(os.path.join(basedir,dir,file))
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if os.path.isfile(src):
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if os.path.isfile(src):
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print file
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print file
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os.system('ifort -O3 -parallel -o%s %s'%(os.path.splitext(src)[0],src))
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os.system('rm %s.exe'%(os.path.splitext(src)[0]))
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os.system('ifort -O3 -parallel -o%s.exe %s'%(os.path.splitext(src)[0],src))
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modules = glob.glob('*.mod')
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modules = glob.glob('*.mod')
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for module in modules:
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for module in modules:
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