Merge branch 'misc-improvements' into 'development'
Misc improvements See merge request damask/DAMASK!173
This commit is contained in:
Vitesh
commit
4b6b9478a0
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@ -110,7 +110,7 @@ for executable in icc icpc ifort ;do
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done
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firstLevel "MPI Wrappers"
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for executable in mpicc mpiCC mpiicc mpic++ mpicpc mpicxx mpifort mpif90 mpif77; do
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for executable in mpicc mpiCC mpiicc mpic++ mpiicpc mpicxx mpifort mpiifort mpif90 mpif77; do
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getDetails $executable '-show'
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done
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@ -1,6 +1,9 @@
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###################################################################################################
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# GNU Compiler
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###################################################################################################
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if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 8.0)
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message (FATAL_ERROR "GCC Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
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endif ()
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if (OPENMP)
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set (OPENMP_FLAGS "-fopenmp")
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@ -1,6 +1,10 @@
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###################################################################################################
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# Intel Compiler
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###################################################################################################
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if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 18.0)
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message (FATAL_ERROR "Intel Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
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endif ()
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if (OPENMP)
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set (OPENMP_FLAGS "-qopenmp -parallel")
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endif ()
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@ -2,6 +2,7 @@
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import os
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import sys
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from io import StringIO
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from optparse import OptionParser
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import numpy as np
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@ -15,91 +16,82 @@ scriptID = ' '.join([scriptName,damask.version])
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slipSystems = {
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'fcc':
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np.array([
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# Slip direction Plane normal
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[ 0, 1,-1, 1, 1, 1, ],
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[-1, 0, 1, 1, 1, 1, ],
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[ 1,-1, 0, 1, 1, 1, ],
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[ 0,-1,-1, -1,-1, 1, ],
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[ 1, 0, 1, -1,-1, 1, ],
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[-1, 1, 0, -1,-1, 1, ],
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[ 0,-1, 1, 1,-1,-1, ],
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[-1, 0,-1, 1,-1,-1, ],
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[ 1, 1, 0, 1,-1,-1, ],
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[ 0, 1, 1, -1, 1,-1, ],
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[ 1, 0,-1, -1, 1,-1, ],
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[-1,-1, 0, -1, 1,-1, ],
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],'f'),
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[+0,+1,-1 , +1,+1,+1],
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[-1,+0,+1 , +1,+1,+1],
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[+1,-1,+0 , +1,+1,+1],
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[+0,-1,-1 , -1,-1,+1],
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[+1,+0,+1 , -1,-1,+1],
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[-1,+1,+0 , -1,-1,+1],
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[+0,-1,+1 , +1,-1,-1],
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[-1,+0,-1 , +1,-1,-1],
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[+1,+1,+0 , +1,-1,-1],
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[+0,+1,+1 , -1,+1,-1],
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[+1,+0,-1 , -1,+1,-1],
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[-1,-1,+0 , -1,+1,-1],
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],'d'),
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'bcc':
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np.array([
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# Slip system <111>{110}
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[ 1,-1, 1, 0, 1, 1, ],
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[-1,-1, 1, 0, 1, 1, ],
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[ 1, 1, 1, 0,-1, 1, ],
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[-1, 1, 1, 0,-1, 1, ],
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[-1, 1, 1, 1, 0, 1, ],
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[-1,-1, 1, 1, 0, 1, ],
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[ 1, 1, 1, -1, 0, 1, ],
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[ 1,-1, 1, -1, 0, 1, ],
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[-1, 1, 1, 1, 1, 0, ],
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[-1, 1,-1, 1, 1, 0, ],
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[ 1, 1, 1, -1, 1, 0, ],
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[ 1, 1,-1, -1, 1, 0, ],
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# Slip system <111>{112}
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[-1, 1, 1, 2, 1, 1, ],
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[ 1, 1, 1, -2, 1, 1, ],
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[ 1, 1,-1, 2,-1, 1, ],
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[ 1,-1, 1, 2, 1,-1, ],
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[ 1,-1, 1, 1, 2, 1, ],
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[ 1, 1,-1, -1, 2, 1, ],
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[ 1, 1, 1, 1,-2, 1, ],
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[-1, 1, 1, 1, 2,-1, ],
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[ 1, 1,-1, 1, 1, 2, ],
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[ 1,-1, 1, -1, 1, 2, ],
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[-1, 1, 1, 1,-1, 2, ],
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[ 1, 1, 1, 1, 1,-2, ],
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],'f'),
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[+1,-1,+1 , +0,+1,+1],
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[-1,-1,+1 , +0,+1,+1],
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[+1,+1,+1 , +0,-1,+1],
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[-1,+1,+1 , +0,-1,+1],
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[-1,+1,+1 , +1,+0,+1],
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[-1,-1,+1 , +1,+0,+1],
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[+1,+1,+1 , -1,+0,+1],
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[+1,-1,+1 , -1,+0,+1],
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[-1,+1,+1 , +1,+1,+0],
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[-1,+1,-1 , +1,+1,+0],
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[+1,+1,+1 , -1,+1,+0],
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[+1,+1,-1 , -1,+1,+0],
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[-1,+1,+1 , +2,+1,+1],
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[+1,+1,+1 , -2,+1,+1],
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[+1,+1,-1 , +2,-1,+1],
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[+1,-1,+1 , +2,+1,-1],
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[+1,-1,+1 , +1,+2,+1],
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[+1,+1,-1 , -1,+2,+1],
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[+1,+1,+1 , +1,-2,+1],
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[-1,+1,+1 , +1,+2,-1],
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[+1,+1,-1 , +1,+1,+2],
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[+1,-1,+1 , -1,+1,+2],
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[-1,+1,+1 , +1,-1,+2],
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[+1,+1,+1 , +1,+1,-2],
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],'d'),
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'hex':
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np.array([
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# Basal systems <11.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
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[ 2, -1, -1, 0, 0, 0, 0, 1, ],
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[-1, 2, -1, 0, 0, 0, 0, 1, ],
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[-1, -1, 2, 0, 0, 0, 0, 1, ],
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# 1st type prismatic systems <11.0>{10.0} (independent of c/a-ratio)
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[ 2, -1, -1, 0, 0, 1, -1, 0, ],
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[-1, 2, -1, 0, -1, 0, 1, 0, ],
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[-1, -1, 2, 0, 1, -1, 0, 0, ],
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# 2nd type prismatic systems <10.0>{11.0} -- a slip; plane normals independent of c/a-ratio
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[ 0, 1, -1, 0, 2, -1, -1, 0, ],
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[-1, 0, 1, 0, -1, 2, -1, 0, ],
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[ 1, -1, 0, 0, -1, -1, 2, 0, ],
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# 1st type 1st order pyramidal systems <11.0>{-11.1} -- plane normals depend on the c/a-ratio
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[ 2, -1, -1, 0, 0, 1, -1, 1, ],
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[-1, 2, -1, 0, -1, 0, 1, 1, ],
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[-1, -1, 2, 0, 1, -1, 0, 1, ],
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[ 1, 1, -2, 0, -1, 1, 0, 1, ],
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[-2, 1, 1, 0, 0, -1, 1, 1, ],
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[ 1, -2, 1, 0, 1, 0, -1, 1, ],
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# pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio
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[ 2, -1, -1, 3, -1, 1, 0, 1, ],
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[ 1, -2, 1, 3, -1, 1, 0, 1, ],
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[-1, -1, 2, 3, 1, 0, -1, 1, ],
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[-2, 1, 1, 3, 1, 0, -1, 1, ],
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[-1, 2, -1, 3, 0, -1, 1, 1, ],
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[ 1, 1, -2, 3, 0, -1, 1, 1, ],
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[-2, 1, 1, 3, 1, -1, 0, 1, ],
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[-1, 2, -1, 3, 1, -1, 0, 1, ],
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[ 1, 1, -2, 3, -1, 0, 1, 1, ],
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[ 2, -1, -1, 3, -1, 0, 1, 1, ],
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[ 1, -2, 1, 3, 0, 1, -1, 1, ],
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[-1, -1, 2, 3, 0, 1, -1, 1, ],
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# pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below)
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[ 2, -1, -1, 3, -2, 1, 1, 2, ], # sorted according to similar twin system
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[-1, 2, -1, 3, 1, -2, 1, 2, ], # <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a)
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[-1, -1, 2, 3, 1, 1, -2, 2, ],
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[-2, 1, 1, 3, 2, -1, -1, 2, ],
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[ 1, -2, 1, 3, -1, 2, -1, 2, ],
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[ 1, 1, -2, 3, -1, -1, 2, 2, ],
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],'f'),
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[+2,-1,-1,+0 , +0,+0,+0,+1],
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[-1,+2,-1,+0 , +0,+0,+0,+1],
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[-1,-1,+2,+0 , +0,+0,+0,+1],
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[+2,-1,-1,+0 , +0,+1,-1,+0],
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[-1,+2,-1,+0 , -1,+0,+1,+0],
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[-1,-1,+2,+0 , +1,-1,+0,+0],
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[-1,+1,+0,+0 , +1,+1,-2,+0],
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[+0,-1,+1,+0 , -2,+1,+1,+0],
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[+1,+0,-1,+0 , +1,-2,+1,+0],
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[-1,+2,-1,+0 , +1,+0,-1,+1],
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[-2,+1,+1,+0 , +0,+1,-1,+1],
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[-1,-1,+2,+0 , -1,+1,+0,+1],
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[+1,-2,+1,+0 , -1,+0,+1,+1],
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[+2,-1,-1,+0 , +0,-1,+1,+1],
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[+1,+1,-2,+0 , +1,-1,+0,+1],
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[-2,+1,+1,+3 , +1,+0,-1,+1],
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[-1,-1,+2,+3 , +1,+0,-1,+1],
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[-1,-1,+2,+3 , +0,+1,-1,+1],
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[+1,-2,+1,+3 , +0,+1,-1,+1],
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[+1,-2,+1,+3 , -1,+1,+0,+1],
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[+2,-1,-1,+3 , -1,+1,+0,+1],
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[+2,-1,-1,+3 , -1,+0,+1,+1],
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[+1,+1,-2,+3 , -1,+0,+1,+1],
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[+1,+1,-2,+3 , +0,-1,+1,+1],
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[-1,+2,-1,+3 , +0,-1,+1,+1],
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[-1,+2,-1,+3 , +1,-1,+0,+1],
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[-2,+1,+1,+3 , +1,-1,+0,+1],
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[-1,-1,+2,+3 , +1,+1,-2,+2],
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[+1,-2,+1,+3 , -1,+2,-1,+2],
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[+2,-1,-1,+3 , -2,+1,+1,+2],
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[+1,+1,-2,+3 , -1,-1,+2,+2],
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[-1,+2,-1,+3 , +1,-2,+1,+2],
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[-2,+1,+1,+3 , +2,-1,-1,+2],
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],'d'),
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}
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# --------------------------------------------------------------------
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@ -111,11 +103,11 @@ Add columns listing Schmid factors (and optional trace vector of selected system
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""", version = scriptID)
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latticeChoices = ('fcc','bcc','hex')
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lattice_choices = list(slipSystems.keys())
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parser.add_option('-l',
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'--lattice',
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dest = 'lattice', type = 'choice', choices = latticeChoices, metavar='string',
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help = 'type of lattice structure [%default] {}'.format(latticeChoices))
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dest = 'lattice', type = 'choice', choices = lattice_choices, metavar='string',
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help = 'type of lattice structure [%default] {}'.format(lattice_choices))
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parser.add_option('--covera',
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dest = 'CoverA', type = 'float', metavar = 'float',
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help = 'C over A ratio for hexagonal systems [%default]')
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@ -138,31 +130,29 @@ parser.add_option('-o',
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parser.set_defaults(force = (0.0,0.0,1.0),
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quaternion='orientation',
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normal = None,
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lattice = latticeChoices[0],
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lattice = lattice_choices[0],
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CoverA = np.sqrt(8./3.),
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)
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(options, filenames) = parser.parse_args()
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if filenames == []: filenames = [None]
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force = np.array(options.force)
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force /= np.linalg.norm(force)
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force = np.array(options.force)/np.linalg.norm(options.force)
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if options.normal is not None:
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normal = np.array(options.normal)
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normal /= np.linalg.norm(normal)
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normal = np.array(options.normal)/np.linalg.norm(options.ormal)
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if abs(np.dot(force,normal)) > 1e-3:
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parser.error('stress plane normal not orthogonal to force direction')
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else:
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normal = force
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slip_direction = np.zeros((len(slipSystems[options.lattice]),3),'f')
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slip_normal = np.zeros_like(slip_direction)
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if options.lattice in latticeChoices[:2]:
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if options.lattice in ['bcc','fcc']:
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slip_direction = slipSystems[options.lattice][:,:3]
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slip_normal = slipSystems[options.lattice][:,3:]
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elif options.lattice == latticeChoices[2]:
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elif options.lattice == 'hex':
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slip_direction = np.zeros((len(slipSystems['hex']),3),'d')
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slip_normal = np.zeros_like(slip_direction)
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# convert 4 Miller index notation of hex to orthogonal 3 Miller index notation
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for i in range(len(slip_direction)):
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slip_direction[i] = np.array([slipSystems['hex'][i,0]*1.5,
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@ -174,52 +164,29 @@ elif options.lattice == latticeChoices[2]:
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slipSystems['hex'][i,7]/options.CoverA,
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])
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slip_direction /= np.tile(np.linalg.norm(slip_direction,axis=1),(3,1)).T
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slip_normal /= np.tile(np.linalg.norm(slip_normal ,axis=1),(3,1)).T
|
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slip_direction /= np.linalg.norm(slip_direction,axis=1,keepdims=True)
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slip_normal /= np.linalg.norm(slip_normal, axis=1,keepdims=True)
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|
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# --- loop over input files ------------------------------------------------------------------------
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if filenames == []: filenames = [None]
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labels = ['S[{direction[0]:.1g}_{direction[1]:.1g}_{direction[2]:.1g}]'
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'({normal[0]:.1g}_{normal[1]:.1g}_{normal[2]:.1g})'\
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.format(normal = theNormal, direction = theDirection,
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) for theNormal,theDirection in zip(slip_normal,slip_direction)]
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for name in filenames:
|
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try:
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table = damask.ASCIItable(name = name)
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except IOError:
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continue
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damask.util.report(scriptName,name)
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||||
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||||
# ------------------------------------------ read header ------------------------------------------
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table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
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||||
|
||||
table.head_read()
|
||||
o = damask.Rotation.from_quaternion(table.get(options.quaternion))
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||||
|
||||
# ------------------------------------------ sanity checks ----------------------------------------
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||||
if not table.label_dimension(options.quaternion) == 4:
|
||||
damask.util.croak('input {} does not have dimension 4.'.format(options.quaternion))
|
||||
table.close(dismiss = True) # close ASCIItable and remove empty file
|
||||
continue
|
||||
force = np.broadcast_to(force, o.shape+(3,))
|
||||
normal = np.broadcast_to(normal,o.shape+(3,))
|
||||
slip_direction = np.broadcast_to(slip_direction,o.shape+slip_direction.shape)
|
||||
slip_normal = np.broadcast_to(slip_normal, o.shape+slip_normal.shape)
|
||||
S = np.abs(np.einsum('ijk,ik->ij',slip_direction,(o@force))*
|
||||
np.einsum('ijk,ik->ij',slip_normal, (o@normal)))
|
||||
|
||||
column = table.label_index(options.quaternion)
|
||||
for i,label in enumerate(labels):
|
||||
table.add(label,S[:,i],scriptID+' '+' '.join(sys.argv[1:]))
|
||||
|
||||
# ------------------------------------------ assemble header ---------------------------------------
|
||||
|
||||
table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
|
||||
table.labels_append(['S[{direction[0]:.1g}_{direction[1]:.1g}_{direction[2]:.1g}]'
|
||||
'({normal[0]:.1g}_{normal[1]:.1g}_{normal[2]:.1g})'\
|
||||
.format(normal = theNormal,
|
||||
direction = theDirection,
|
||||
) for theNormal,theDirection in zip(slip_normal,slip_direction)])
|
||||
table.head_write()
|
||||
|
||||
# ------------------------------------------ process data ------------------------------------------
|
||||
|
||||
outputAlive = True
|
||||
while outputAlive and table.data_read(): # read next data line of ASCII table
|
||||
o = damask.Rotation(np.array(list(map(float,table.data[column:column+4]))))
|
||||
|
||||
table.data_append( np.abs( np.sum(slip_direction * (o * force) ,axis=1) \
|
||||
* np.sum(slip_normal * (o * normal),axis=1)))
|
||||
outputAlive = table.data_write() # output processed line
|
||||
|
||||
# ------------------------------------------ output finalization -----------------------------------
|
||||
|
||||
table.close() # close ASCII tables
|
||||
table.to_ASCII(sys.stdout if name is None else name)
|
||||
|
|
|
|||
|
|
@ -40,35 +40,22 @@ parser.add_option('-f','--fill',
|
|||
parser.set_defaults(offset = (0,0,0))
|
||||
|
||||
(options, filenames) = parser.parse_args()
|
||||
|
||||
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
|
||||
for name in filenames:
|
||||
damask.util.report(scriptName,name)
|
||||
|
||||
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
|
||||
origin = geom.get_origin()
|
||||
size = geom.get_size()
|
||||
old = new = geom.get_grid()
|
||||
offset = np.asarray(options.offset)
|
||||
|
||||
if options.grid is not None:
|
||||
new = np.maximum(1,
|
||||
grid = np.maximum(1,
|
||||
np.array([int(o*float(n.lower().replace('x',''))) if n.lower().endswith('x') \
|
||||
else int(n) for o,n in zip(old,options.grid)],dtype=int))
|
||||
else int(n) for o,n in zip(geom.grid,options.grid)],dtype=int))
|
||||
else:
|
||||
grid = np.array(options.grid,dtype=int)
|
||||
|
||||
canvas = np.full(new,options.fill if options.fill is not None
|
||||
else np.nanmax(geom.microstructure)+1,geom.microstructure.dtype)
|
||||
|
||||
l = np.clip( offset, 0,np.minimum(old +offset,new)) # noqa
|
||||
r = np.clip( offset+old,0,np.minimum(old*2+offset,new))
|
||||
L = np.clip(-offset, 0,np.minimum(new -offset,old))
|
||||
R = np.clip(-offset+new,0,np.minimum(new*2-offset,old))
|
||||
canvas[l[0]:r[0],l[1]:r[1],l[2]:r[2]] = geom.microstructure[L[0]:R[0],L[1]:R[1],L[2]:R[2]]
|
||||
|
||||
|
||||
damask.util.croak(geom.update(canvas,origin=origin+offset*size/old,rescale=True))
|
||||
damask.util.croak(geom.canvas(grid,np.asarray(options.offset),options.fill))
|
||||
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
|
||||
|
||||
geom.to_file(sys.stdout if name is None else name,pack=False)
|
||||
|
|
|
|||
|
|
@ -22,8 +22,6 @@ Renumber sorted microstructure indices to 1,...,N.
|
|||
""", version=scriptID)
|
||||
|
||||
(options, filenames) = parser.parse_args()
|
||||
|
||||
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
for name in filenames:
|
||||
|
|
|
|||
|
|
@ -5,7 +5,6 @@ import sys
|
|||
from io import StringIO
|
||||
from optparse import OptionParser
|
||||
|
||||
from scipy import ndimage
|
||||
import numpy as np
|
||||
|
||||
import damask
|
||||
|
|
@ -52,6 +51,7 @@ parser.add_option('-f', '--fill',
|
|||
parser.set_defaults(degrees = False)
|
||||
|
||||
(options, filenames) = parser.parse_args()
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
if [options.rotation,options.eulers,options.matrix,options.quaternion].count(None) < 3:
|
||||
parser.error('more than one rotation specified.')
|
||||
|
|
@ -67,32 +67,11 @@ if options.matrix is not None:
|
|||
if options.eulers is not None:
|
||||
rot = damask.Rotation.from_Eulers(np.array(options.eulers),degrees=options.degrees)
|
||||
|
||||
eulers = rot.as_Eulers(degrees=True)
|
||||
|
||||
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
for name in filenames:
|
||||
damask.util.report(scriptName,name)
|
||||
|
||||
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
|
||||
size = geom.get_size()
|
||||
grid = geom.get_grid()
|
||||
origin = geom.get_origin()
|
||||
microstructure = geom.get_microstructure()
|
||||
fill = np.nanmax(microstructure)+1 if options.fill is None else options.fill
|
||||
dtype = float if np.isnan(fill) or int(fill) != fill or microstructure.dtype==np.float else int
|
||||
|
||||
# These rotations are always applied in the reference coordinate system, i.e. (z,x,z) not (z,x',z'')
|
||||
# this seems to be ok, see https://www.cs.utexas.edu/~theshark/courses/cs354/lectures/cs354-14.pdf
|
||||
microstructure = ndimage.rotate(microstructure,eulers[2],(0,1),order=0,
|
||||
prefilter=False,output=dtype,cval=fill) # rotation around z
|
||||
microstructure = ndimage.rotate(microstructure,eulers[1],(1,2),order=0,
|
||||
prefilter=False,output=dtype,cval=fill) # rotation around x
|
||||
microstructure = ndimage.rotate(microstructure,eulers[0],(0,1),order=0,
|
||||
prefilter=False,output=dtype,cval=fill) # rotation around z
|
||||
|
||||
damask.util.croak(geom.update(microstructure,origin=origin-(np.asarray(microstructure.shape)-grid)/2*size/grid,rescale=True))
|
||||
damask.util.croak(geom.rotate(rot,options.fill))
|
||||
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
|
||||
|
||||
geom.to_file(sys.stdout if name is None else name,pack=False)
|
||||
|
|
|
|||
|
|
@ -40,22 +40,17 @@ parser.set_defaults(origin = (0.0,0.0,0.0),
|
|||
)
|
||||
|
||||
(options, filenames) = parser.parse_args()
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
sub = list(map(int,options.substitute))
|
||||
|
||||
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
for name in filenames:
|
||||
damask.util.report(scriptName,name)
|
||||
|
||||
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
|
||||
|
||||
substituted = geom.get_microstructure()
|
||||
for old,new in zip(sub[0::2],sub[1::2]): substituted[geom.microstructure==old] = new # substitute microstructure indices
|
||||
substituted += options.microstructure # constant shift
|
||||
|
||||
damask.util.croak(geom.update(substituted,origin=geom.get_origin()+options.origin))
|
||||
geom.substitute(sub[0::2],sub[1::2])
|
||||
geom.set_origin(geom.origin+options.origin)
|
||||
geom.set_microstructure(geom.microstructure+options.microstructure)
|
||||
damask.util.croak(geom)
|
||||
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
|
||||
|
||||
geom.to_file(sys.stdout if name is None else name,pack=False)
|
||||
|
|
|
|||
|
|
@ -242,7 +242,7 @@ class Geom:
|
|||
|
||||
def get_grid(self):
|
||||
"""Return the grid discretization."""
|
||||
return np.array(self.microstructure.shape)
|
||||
return np.asarray(self.microstructure.shape)
|
||||
|
||||
|
||||
def get_homogenization(self):
|
||||
|
|
@ -533,8 +533,8 @@ class Geom:
|
|||
|
||||
Parameters
|
||||
----------
|
||||
grid : iterable of int
|
||||
new grid dimension
|
||||
grid : numpy.ndarray of shape (3)
|
||||
number of grid points in x,y,z direction.
|
||||
|
||||
"""
|
||||
#self.add_comments('geom.py:scale v{}'.format(version)
|
||||
|
|
@ -581,3 +581,90 @@ class Geom:
|
|||
|
||||
#self.add_comments('geom.py:renumber v{}'.format(version)
|
||||
return self.update(renumbered)
|
||||
|
||||
|
||||
def rotate(self,R,fill=None):
|
||||
"""
|
||||
Rotate microstructure (pad if required).
|
||||
|
||||
Parameters
|
||||
----------
|
||||
R : damask.Rotation
|
||||
rotation to apply to the microstructure.
|
||||
fill : int or float, optional
|
||||
microstructure index to fill the corners. Defaults to microstructure.max() + 1.
|
||||
|
||||
"""
|
||||
if fill is None: fill = np.nanmax(self.microstructure) + 1
|
||||
dtype = float if np.isnan(fill) or int(fill) != fill or self.microstructure.dtype==np.float else int
|
||||
|
||||
Eulers = R.as_Eulers(degrees=True)
|
||||
microstructure_in = self.get_microstructure()
|
||||
|
||||
# These rotations are always applied in the reference coordinate system, i.e. (z,x,z) not (z,x',z'')
|
||||
# see https://www.cs.utexas.edu/~theshark/courses/cs354/lectures/cs354-14.pdf
|
||||
for angle,axes in zip(Eulers[::-1], [(0,1),(1,2),(0,1)]):
|
||||
microstructure_out = ndimage.rotate(microstructure_in,angle,axes,order=0,
|
||||
prefilter=False,output=dtype,cval=fill)
|
||||
if np.prod(microstructure_in.shape) == np.prod(microstructure_out.shape):
|
||||
# avoid scipy interpolation errors for rotations close to multiples of 90°
|
||||
microstructure_in = np.rot90(microstructure_in,k=np.rint(angle/90.).astype(int),axes=axes)
|
||||
else:
|
||||
microstructure_in = microstructure_out
|
||||
|
||||
origin = self.origin-(np.asarray(microstructure_in.shape)-self.grid)*.5 * self.size/self.grid
|
||||
|
||||
#self.add_comments('geom.py:rotate v{}'.format(version)
|
||||
return self.update(microstructure_in,origin=origin,rescale=True)
|
||||
|
||||
|
||||
def canvas(self,grid=None,offset=None,fill=None):
|
||||
"""
|
||||
Crop or enlarge/pad microstructure.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
grid : numpy.ndarray of shape (3)
|
||||
number of grid points in x,y,z direction.
|
||||
offset : numpy.ndarray of shape (3)
|
||||
offset (measured in grid points) from old to new microstructue[0,0,0].
|
||||
fill : int or float, optional
|
||||
microstructure index to fill the corners. Defaults to microstructure.max() + 1.
|
||||
|
||||
"""
|
||||
if fill is None: fill = np.nanmax(self.microstructure) + 1
|
||||
if offset is None: offset = 0
|
||||
dtype = float if int(fill) != fill or self.microstructure.dtype==np.float else int
|
||||
|
||||
canvas = np.full(self.grid if grid is None else grid,
|
||||
fill if fill is not None else np.nanmax(self.microstructure)+1,dtype)
|
||||
|
||||
l = np.clip( offset, 0,np.minimum(self.grid +offset,grid)) # noqa
|
||||
r = np.clip( offset+self.grid,0,np.minimum(self.grid*2+offset,grid))
|
||||
L = np.clip(-offset, 0,np.minimum(grid -offset,self.grid))
|
||||
R = np.clip(-offset+grid, 0,np.minimum(grid*2 -offset,self.grid))
|
||||
|
||||
canvas[l[0]:r[0],l[1]:r[1],l[2]:r[2]] = self.microstructure[L[0]:R[0],L[1]:R[1],L[2]:R[2]]
|
||||
|
||||
#self.add_comments('geom.py:canvas v{}'.format(version)
|
||||
return self.update(canvas,origin=self.origin+offset*self.size/self.grid,rescale=True)
|
||||
|
||||
|
||||
def substitute(self,from_microstructure,to_microstructure):
|
||||
"""
|
||||
Substitude microstructure indices.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
from_microstructure : iterable of ints
|
||||
microstructure indices to be substituted.
|
||||
to_microstructure : iterable of ints
|
||||
new microstructure indices.
|
||||
|
||||
"""
|
||||
substituted = self.get_microstructure()
|
||||
for from_ms,to_ms in zip(from_microstructure,to_microstructure):
|
||||
substituted[self.microstructure==from_ms] = to_ms
|
||||
|
||||
#self.add_comments('geom.py:substitute v{}'.format(version)
|
||||
return self.update(substituted)
|
||||
|
|
|
|||
|
|
@ -1,7 +1,9 @@
|
|||
import multiprocessing
|
||||
import re
|
||||
import inspect
|
||||
import glob
|
||||
import os
|
||||
import datetime
|
||||
import xml.etree.ElementTree as ET
|
||||
import xml.dom.minidom
|
||||
from functools import partial
|
||||
|
|
@ -88,6 +90,8 @@ class Result:
|
|||
|
||||
self.fname = os.path.abspath(fname)
|
||||
|
||||
self._allow_overwrite = False
|
||||
|
||||
|
||||
def __repr__(self):
|
||||
"""Show selected data."""
|
||||
|
|
@ -142,6 +146,7 @@ class Result:
|
|||
choice = []
|
||||
for c in iterator:
|
||||
idx = np.searchsorted(self.times,c)
|
||||
if idx >= len(self.times): continue
|
||||
if np.isclose(c,self.times[idx]):
|
||||
choice.append(self.increments[idx])
|
||||
elif np.isclose(c,self.times[idx+1]):
|
||||
|
|
@ -162,6 +167,16 @@ class Result:
|
|||
self.selection[what] = diff_sorted
|
||||
|
||||
|
||||
def enable_overwrite(self):
|
||||
print(util.bcolors().WARNING,util.bcolors().BOLD,
|
||||
'Warning: Enabled overwrite of existing datasets!',
|
||||
util.bcolors().ENDC)
|
||||
self._allow_overwrite = True
|
||||
|
||||
def disable_overwrite(self):
|
||||
self._allow_overwrite = False
|
||||
|
||||
|
||||
def incs_in_range(self,start,end):
|
||||
selected = []
|
||||
for i,inc in enumerate([int(i[3:]) for i in self.increments]):
|
||||
|
|
@ -489,7 +504,7 @@ class Result:
|
|||
'meta': {
|
||||
'Unit': x['meta']['Unit'],
|
||||
'Description': 'Absolute value of {} ({})'.format(x['label'],x['meta']['Description']),
|
||||
'Creator': 'result.py:add_abs v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_absolute(self,x):
|
||||
|
|
@ -517,7 +532,7 @@ class Result:
|
|||
'meta': {
|
||||
'Unit': kwargs['unit'],
|
||||
'Description': '{} (formula: {})'.format(kwargs['description'],kwargs['formula']),
|
||||
'Creator': 'result.py:add_calculation v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_calculation(self,label,formula,unit='n/a',description=None,vectorized=True):
|
||||
|
|
@ -553,10 +568,9 @@ class Result:
|
|||
'label': 'sigma',
|
||||
'meta': {
|
||||
'Unit': P['meta']['Unit'],
|
||||
'Description': 'Cauchy stress calculated from {} ({}) '.format(P['label'],
|
||||
P['meta']['Description'])+\
|
||||
'and {} ({})'.format(F['label'],F['meta']['Description']),
|
||||
'Creator': 'result.py:add_Cauchy v{}'.format(version)
|
||||
'Description': 'Cauchy stress calculated from {} ({}) and {} ({})'\
|
||||
.format(P['label'],P['meta']['Description'],F['label'],F['meta']['Description']),
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_Cauchy(self,P='P',F='F'):
|
||||
|
|
@ -582,7 +596,7 @@ class Result:
|
|||
'meta': {
|
||||
'Unit': T['meta']['Unit'],
|
||||
'Description': 'Determinant of tensor {} ({})'.format(T['label'],T['meta']['Description']),
|
||||
'Creator': 'result.py:add_determinant v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_determinant(self,T):
|
||||
|
|
@ -600,16 +614,13 @@ class Result:
|
|||
|
||||
@staticmethod
|
||||
def _add_deviator(T):
|
||||
if not T['data'].shape[1:] == (3,3):
|
||||
raise ValueError
|
||||
|
||||
return {
|
||||
'data': mechanics.deviatoric_part(T['data']),
|
||||
'label': 's_{}'.format(T['label']),
|
||||
'meta': {
|
||||
'Unit': T['meta']['Unit'],
|
||||
'Description': 'Deviator of tensor {} ({})'.format(T['label'],T['meta']['Description']),
|
||||
'Creator': 'result.py:add_deviator v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_deviator(self,T):
|
||||
|
|
@ -626,17 +637,24 @@ class Result:
|
|||
|
||||
|
||||
@staticmethod
|
||||
def _add_eigenvalue(T_sym):
|
||||
def _add_eigenvalue(T_sym,eigenvalue):
|
||||
if eigenvalue == 'max':
|
||||
label,p = 'Maximum',2
|
||||
elif eigenvalue == 'mid':
|
||||
label,p = 'Intermediate',1
|
||||
elif eigenvalue == 'min':
|
||||
label,p = 'Minimum',0
|
||||
|
||||
return {
|
||||
'data': mechanics.eigenvalues(T_sym['data']),
|
||||
'label': 'lambda({})'.format(T_sym['label']),
|
||||
'data': mechanics.eigenvalues(T_sym['data'])[:,p],
|
||||
'label': 'lambda_{}({})'.format(eigenvalue,T_sym['label']),
|
||||
'meta' : {
|
||||
'Unit': T_sym['meta']['Unit'],
|
||||
'Description': 'Eigenvalues of {} ({})'.format(T_sym['label'],T_sym['meta']['Description']),
|
||||
'Creator': 'result.py:add_eigenvalues v{}'.format(version)
|
||||
'Description': '{} eigenvalue of {} ({})'.format(label,T_sym['label'],T_sym['meta']['Description']),
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_eigenvalues(self,T_sym):
|
||||
def add_eigenvalue(self,T_sym,eigenvalue='max'):
|
||||
"""
|
||||
Add eigenvalues of symmetric tensor.
|
||||
|
||||
|
|
@ -644,33 +662,46 @@ class Result:
|
|||
----------
|
||||
T_sym : str
|
||||
Label of symmetric tensor dataset.
|
||||
eigenvalue : str, optional
|
||||
Eigenvalue. Select from ‘max’, ‘mid’, ‘min’. Defaults to ‘max’.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_eigenvalue,{'T_sym':T_sym})
|
||||
self._add_generic_pointwise(self._add_eigenvalue,{'T_sym':T_sym},{'eigenvalue':eigenvalue})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_eigenvector(T_sym):
|
||||
def _add_eigenvector(T_sym,eigenvalue):
|
||||
if eigenvalue == 'max':
|
||||
label,p = 'maximum',2
|
||||
elif eigenvalue == 'mid':
|
||||
label,p = 'intermediate',1
|
||||
elif eigenvalue == 'min':
|
||||
label,p = 'minimum',0
|
||||
print('p',eigenvalue)
|
||||
return {
|
||||
'data': mechanics.eigenvectors(T_sym['data']),
|
||||
'label': 'v({})'.format(T_sym['label']),
|
||||
'data': mechanics.eigenvectors(T_sym['data'])[:,p],
|
||||
'label': 'v_{}({})'.format(eigenvalue,T_sym['label']),
|
||||
'meta' : {
|
||||
'Unit': '1',
|
||||
'Description': 'Eigenvectors of {} ({})'.format(T_sym['label'],T_sym['meta']['Description']),
|
||||
'Creator': 'result.py:add_eigenvectors v{}'.format(version)
|
||||
'Description': 'Eigenvector corresponding to {} eigenvalue of {} ({})'\
|
||||
.format(label,T_sym['label'],T_sym['meta']['Description']),
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_eigenvectors(self,T_sym):
|
||||
def add_eigenvector(self,T_sym,eigenvalue='max'):
|
||||
"""
|
||||
Add eigenvectors of symmetric tensor.
|
||||
Add eigenvector of symmetric tensor.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
T_sym : str
|
||||
Label of symmetric tensor dataset.
|
||||
eigenvalue : str, optional
|
||||
Eigenvalue to which the eigenvector corresponds. Select from
|
||||
‘max’, ‘mid’, ‘min’. Defaults to ‘max’.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_eigenvector,{'T_sym':T_sym})
|
||||
self._add_generic_pointwise(self._add_eigenvector,{'T_sym':T_sym},{'eigenvalue':eigenvalue})
|
||||
|
||||
|
||||
@staticmethod
|
||||
|
|
@ -693,7 +724,7 @@ class Result:
|
|||
'Unit': 'RGB (8bit)',
|
||||
'Lattice': lattice,
|
||||
'Description': 'Inverse Pole Figure (IPF) colors along sample direction [{} {} {}]'.format(*m),
|
||||
'Creator': 'result.py:add_IPFcolor v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_IPFcolor(self,q,l):
|
||||
|
|
@ -719,7 +750,7 @@ class Result:
|
|||
'meta': {
|
||||
'Unit': T_sym['meta']['Unit'],
|
||||
'Description': 'Maximum shear component of {} ({})'.format(T_sym['label'],T_sym['meta']['Description']),
|
||||
'Creator': 'result.py:add_maximum_shear v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_maximum_shear(self,T_sym):
|
||||
|
|
@ -746,7 +777,7 @@ class Result:
|
|||
'meta': {
|
||||
'Unit': T_sym['meta']['Unit'],
|
||||
'Description': 'Mises equivalent {} of {} ({})'.format(t,T_sym['label'],T_sym['meta']['Description']),
|
||||
'Creator': 'result.py:add_Mises v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_Mises(self,T_sym):
|
||||
|
|
@ -782,7 +813,7 @@ class Result:
|
|||
'meta': {
|
||||
'Unit': x['meta']['Unit'],
|
||||
'Description': '{}-norm of {} {} ({})'.format(o,t,x['label'],x['meta']['Description']),
|
||||
'Creator': 'result.py:add_norm v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_norm(self,x,ord=None):
|
||||
|
|
@ -807,10 +838,9 @@ class Result:
|
|||
'label': 'S',
|
||||
'meta': {
|
||||
'Unit': P['meta']['Unit'],
|
||||
'Description': '2. Kirchhoff stress calculated from {} ({}) '.format(P['label'],
|
||||
P['meta']['Description'])+\
|
||||
'and {} ({})'.format(F['label'],F['meta']['Description']),
|
||||
'Creator': 'result.py:add_PK2 v{}'.format(version)
|
||||
'Description': '2. Piola-Kirchhoff stress calculated from {} ({}) and {} ({})'\
|
||||
.format(P['label'],P['meta']['Description'],F['label'],F['meta']['Description']),
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_PK2(self,P='P',F='F'):
|
||||
|
|
@ -833,14 +863,12 @@ class Result:
|
|||
pole = np.array(p)
|
||||
unit_pole = pole/np.linalg.norm(pole)
|
||||
m = util.scale_to_coprime(pole)
|
||||
coords = np.empty((len(q['data']),2))
|
||||
|
||||
for i,qu in enumerate(q['data']):
|
||||
o = Rotation(np.array([qu['w'],qu['x'],qu['y'],qu['z']]))
|
||||
rotatedPole = o*unit_pole # rotate pole according to crystal orientation
|
||||
(x,y) = rotatedPole[0:2]/(1.+abs(unit_pole[2])) # stereographic projection
|
||||
coords[i] = [np.sqrt(x*x+y*y),np.arctan2(y,x)] if polar else [x,y]
|
||||
rot = Rotation(q['data'].view(np.double).reshape(-1,4))
|
||||
|
||||
rotatedPole = rot @ np.broadcast_to(unit_pole,rot.shape+(3,)) # rotate pole according to crystal orientation
|
||||
xy = rotatedPole[:,0:2]/(1.+abs(unit_pole[2])) # stereographic projection
|
||||
coords = xy if not polar else \
|
||||
np.block([np.sqrt(xy[:,0:1]*xy[:,0:1]+xy[:,1:2]*xy[:,1:2]),np.arctan2(xy[:,1:2],xy[:,0:1])])
|
||||
return {
|
||||
'data': coords,
|
||||
'label': 'p^{}_[{} {} {})'.format(u'rφ' if polar else 'xy',*m),
|
||||
|
|
@ -848,7 +876,7 @@ class Result:
|
|||
'Unit': '1',
|
||||
'Description': '{} coordinates of stereographic projection of pole (direction/plane) in crystal frame'\
|
||||
.format('Polar' if polar else 'Cartesian'),
|
||||
'Creator' : 'result.py:add_pole v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_pole(self,q,p,polar=False):
|
||||
|
|
@ -870,15 +898,13 @@ class Result:
|
|||
|
||||
@staticmethod
|
||||
def _add_rotational_part(F):
|
||||
if not F['data'].shape[1:] == (3,3):
|
||||
raise ValueError
|
||||
return {
|
||||
'data': mechanics.rotational_part(F['data']),
|
||||
'label': 'R({})'.format(F['label']),
|
||||
'meta': {
|
||||
'Unit': F['meta']['Unit'],
|
||||
'Description': 'Rotational part of {} ({})'.format(F['label'],F['meta']['Description']),
|
||||
'Creator': 'result.py:add_rotational_part v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_rotational_part(self,F):
|
||||
|
|
@ -896,16 +922,13 @@ class Result:
|
|||
|
||||
@staticmethod
|
||||
def _add_spherical(T):
|
||||
if not T['data'].shape[1:] == (3,3):
|
||||
raise ValueError
|
||||
|
||||
return {
|
||||
'data': mechanics.spherical_part(T['data']),
|
||||
'label': 'p_{}'.format(T['label']),
|
||||
'meta': {
|
||||
'Unit': T['meta']['Unit'],
|
||||
'Description': 'Spherical component of tensor {} ({})'.format(T['label'],T['meta']['Description']),
|
||||
'Creator': 'result.py:add_spherical v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_spherical(self,T):
|
||||
|
|
@ -923,16 +946,13 @@ class Result:
|
|||
|
||||
@staticmethod
|
||||
def _add_strain_tensor(F,t,m):
|
||||
if not F['data'].shape[1:] == (3,3):
|
||||
raise ValueError
|
||||
|
||||
return {
|
||||
'data': mechanics.strain_tensor(F['data'],t,m),
|
||||
'label': 'epsilon_{}^{}({})'.format(t,m,F['label']),
|
||||
'meta': {
|
||||
'Unit': F['meta']['Unit'],
|
||||
'Description': 'Strain tensor of {} ({})'.format(F['label'],F['meta']['Description']),
|
||||
'Creator': 'result.py:add_strain_tensor v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_strain_tensor(self,F='F',t='V',m=0.0):
|
||||
|
|
@ -957,9 +977,6 @@ class Result:
|
|||
|
||||
@staticmethod
|
||||
def _add_stretch_tensor(F,t):
|
||||
if not F['data'].shape[1:] == (3,3):
|
||||
raise ValueError
|
||||
|
||||
return {
|
||||
'data': mechanics.left_stretch(F['data']) if t == 'V' else mechanics.right_stretch(F['data']),
|
||||
'label': '{}({})'.format(t,F['label']),
|
||||
|
|
@ -967,7 +984,7 @@ class Result:
|
|||
'Unit': F['meta']['Unit'],
|
||||
'Description': '{} stretch tensor of {} ({})'.format('Left' if t == 'V' else 'Right',
|
||||
F['label'],F['meta']['Description']),
|
||||
'Creator': 'result.py:add_stretch_tensor v{}'.format(version)
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_stretch_tensor(self,F='F',t='V'):
|
||||
|
|
@ -1030,11 +1047,23 @@ class Result:
|
|||
continue
|
||||
lock.acquire()
|
||||
with h5py.File(self.fname, 'a') as f:
|
||||
try: # ToDo: Replace if exists?
|
||||
try:
|
||||
if self._allow_overwrite and result[0]+'/'+result[1]['label'] in f:
|
||||
dataset = f[result[0]+'/'+result[1]['label']]
|
||||
dataset[...] = result[1]['data']
|
||||
dataset.attrs['Overwritten'] = 'Yes'.encode()
|
||||
else:
|
||||
dataset = f[result[0]].create_dataset(result[1]['label'],data=result[1]['data'])
|
||||
|
||||
now = datetime.datetime.now().astimezone()
|
||||
dataset.attrs['Created'] = now.strftime('%Y-%m-%d %H:%M:%S%z').encode()
|
||||
|
||||
for l,v in result[1]['meta'].items():
|
||||
dataset.attrs[l]=v.encode()
|
||||
except OSError as err:
|
||||
creator = 'damask.Result.{} v{}'.format(dataset.attrs['Creator'].decode(),version)
|
||||
dataset.attrs['Creator'] = creator.encode()
|
||||
|
||||
except (OSError,RuntimeError) as err:
|
||||
print('Could not add dataset: {}.'.format(err))
|
||||
lock.release()
|
||||
|
||||
|
|
@ -1042,7 +1071,7 @@ class Result:
|
|||
pool.join()
|
||||
|
||||
|
||||
def write_XMDF(self):
|
||||
def write_XDMF(self):
|
||||
"""
|
||||
Write XDMF file to directly visualize data in DADF5 file.
|
||||
|
||||
|
|
@ -1050,7 +1079,7 @@ class Result:
|
|||
Selection is not taken into account.
|
||||
"""
|
||||
if len(self.constituents) != 1 or not self.structured:
|
||||
raise NotImplementedError
|
||||
raise NotImplementedError('XDMF only available for grid results with 1 constituent.')
|
||||
|
||||
xdmf=ET.Element('Xdmf')
|
||||
xdmf.attrib={'Version': '2.0',
|
||||
|
|
@ -1218,14 +1247,6 @@ class Result:
|
|||
###################################################################################################
|
||||
# BEGIN DEPRECATED
|
||||
|
||||
def _time_to_inc(self,start,end):
|
||||
selected = []
|
||||
for i,time in enumerate(self.times):
|
||||
if start <= time <= end:
|
||||
selected.append(self.increments[i])
|
||||
return selected
|
||||
|
||||
|
||||
def set_by_time(self,start,end):
|
||||
"""
|
||||
Set active increments based on start and end time.
|
||||
|
|
@ -1238,4 +1259,4 @@ class Result:
|
|||
end time (included)
|
||||
|
||||
"""
|
||||
self._manage_selection('set','increments',self._time_to_inc(start,end))
|
||||
self._manage_selection('set','times',self.times_in_range(start,end))
|
||||
|
|
|
|||
|
|
@ -161,10 +161,10 @@ class Rotation:
|
|||
if self.shape == ():
|
||||
q = np.broadcast_to(self.quaternion,shape+(4,))
|
||||
else:
|
||||
q = np.block([np.broadcast_to(self.quaternion[...,0:1],shape+(1,)),
|
||||
np.broadcast_to(self.quaternion[...,1:2],shape+(1,)),
|
||||
np.broadcast_to(self.quaternion[...,2:3],shape+(1,)),
|
||||
np.broadcast_to(self.quaternion[...,3:4],shape+(1,))])
|
||||
q = np.block([np.broadcast_to(self.quaternion[...,0:1],shape).reshape(shape+(1,)),
|
||||
np.broadcast_to(self.quaternion[...,1:2],shape).reshape(shape+(1,)),
|
||||
np.broadcast_to(self.quaternion[...,2:3],shape).reshape(shape+(1,)),
|
||||
np.broadcast_to(self.quaternion[...,3:4],shape).reshape(shape+(1,))])
|
||||
return self.__class__(q)
|
||||
|
||||
|
||||
|
|
@ -538,7 +538,7 @@ class Rotation:
|
|||
)
|
||||
# reduce Euler angles to definition range
|
||||
eu[np.abs(eu)<1.e-6] = 0.0
|
||||
eu = np.where(eu<0, (eu+2.0*np.pi)%np.array([2.0*np.pi,np.pi,2.0*np.pi]),eu)
|
||||
eu = np.where(eu<0, (eu+2.0*np.pi)%np.array([2.0*np.pi,np.pi,2.0*np.pi]),eu) # needed?
|
||||
return eu
|
||||
|
||||
@staticmethod
|
||||
|
|
|
|||
|
|
@ -0,0 +1,85 @@
|
|||
4 header
|
||||
grid a 8 b 10 c 8
|
||||
size x 8e-06 y 1e-05 z 8e-06
|
||||
origin x 0.0 y -2.5e-06 z -2e-06
|
||||
homogenization 1
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 30 14 18 42 42 42
|
||||
42 42 29 13 17 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 31 15 19 42 42 42
|
||||
42 6 10 2 2 42 42 42
|
||||
42 1 2 2 2 2 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 32 16 20 42 42 42
|
||||
42 7 11 2 2 42 42 42
|
||||
42 7 11 2 2 42 42 42
|
||||
42 2 2 2 2 2 42 42
|
||||
42 42 2 2 31 35 42 42
|
||||
42 42 22 26 10 14 1 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 4 2 2 2 2 42 42
|
||||
42 42 2 2 32 36 42 42
|
||||
42 42 24 28 12 16 1 42
|
||||
42 42 42 7 7 1 1 42
|
||||
42 42 42 7 7 1 1 42
|
||||
42 42 42 1 1 1 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 25 29 13 17 1 42
|
||||
42 42 42 8 8 1 1 42
|
||||
42 42 42 1 1 1 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 1 1 1 42 42
|
||||
42 42 42 1 1 1 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42
|
||||
|
|
@ -0,0 +1,104 @@
|
|||
4 header
|
||||
grid a 11 b 11 c 9
|
||||
size x 1.1e-05 y 1.1000000000000001e-05 z 9e-06
|
||||
origin x -1.5e-06 y -3.0000000000000005e-06 z -2.4999999999999998e-06
|
||||
homogenization 1
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 1 2 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 1 42 42 42 42 42 42
|
||||
42 42 42 42 1 5 42 42 42 42 42
|
||||
42 42 42 1 7 4 42 42 42 42 42
|
||||
42 42 42 42 42 27 42 42 42 42 42
|
||||
42 42 42 42 42 42 2 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 1 1 42 42 42 42 42 42
|
||||
42 42 42 1 1 9 29 42 42 42 42
|
||||
42 42 1 1 11 8 28 2 42 42 42
|
||||
42 42 42 1 10 31 2 42 42 42 42
|
||||
42 42 42 42 30 2 2 2 42 42 42
|
||||
42 42 42 42 42 42 2 1 42 42 42
|
||||
42 42 42 42 42 42 42 1 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 1 42 42 42 42 42 42 42
|
||||
42 42 42 1 1 42 42 42 42 42 42
|
||||
42 42 1 16 36 12 32 42 42 42 42
|
||||
42 42 42 15 35 2 2 2 42 42 42
|
||||
42 42 42 42 2 2 2 11 3 42 42
|
||||
42 42 42 42 42 42 10 6 42 42 42
|
||||
42 42 42 42 42 42 42 6 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 1 42 42 42 42 42 42 42
|
||||
42 42 42 1 17 42 42 42 42 42 42
|
||||
42 42 42 16 36 37 2 42 42 42 42
|
||||
42 42 42 42 39 2 2 12 42 42 42
|
||||
42 42 42 38 2 2 2 11 8 42 42
|
||||
42 42 42 42 2 2 14 30 42 42 42
|
||||
42 42 42 42 42 42 13 30 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 40 42 42 42 42 42 42
|
||||
42 42 42 42 42 2 42 42 42 42 42
|
||||
42 42 42 42 42 2 2 15 42 42 42
|
||||
42 42 42 42 42 2 18 42 42 42 42
|
||||
42 42 42 42 42 42 17 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 2 20 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
42 42 42 42 42 42 42 42 42 42 42
|
||||
|
|
@ -1,68 +1,4 @@
|
|||
68 header
|
||||
geom_fromVoronoiTessellation 2.0.3-1073-g6f3cb071
|
||||
<texture>
|
||||
[Grain1]
|
||||
(gauss) phi1 358.98 Phi 65.62 phi2 24.48
|
||||
[Grain2]
|
||||
(gauss) phi1 121.05 Phi 176.11 phi2 295.73
|
||||
[Grain3]
|
||||
(gauss) phi1 43.79 Phi 113.76 phi2 345.90
|
||||
[Grain4]
|
||||
(gauss) phi1 265.15 Phi 62.52 phi2 299.71
|
||||
[Grain5]
|
||||
(gauss) phi1 221.23 Phi 26.54 phi2 207.05
|
||||
[Grain6]
|
||||
(gauss) phi1 249.81 Phi 61.47 phi2 152.14
|
||||
[Grain7]
|
||||
(gauss) phi1 332.45 Phi 99.16 phi2 345.34
|
||||
[Grain8]
|
||||
(gauss) phi1 312.27 Phi 118.27 phi2 181.59
|
||||
[Grain9]
|
||||
(gauss) phi1 303.10 Phi 48.21 phi2 358.03
|
||||
[Grain10]
|
||||
(gauss) phi1 338.26 Phi 48.11 phi2 176.78
|
||||
[Grain11]
|
||||
(gauss) phi1 115.17 Phi 56.54 phi2 223.84
|
||||
[Grain12]
|
||||
(gauss) phi1 281.04 Phi 97.48 phi2 27.94
|
||||
<microstructure>
|
||||
[Grain1]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 1 fraction 1.0
|
||||
[Grain2]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 2 fraction 1.0
|
||||
[Grain3]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 3 fraction 1.0
|
||||
[Grain4]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 4 fraction 1.0
|
||||
[Grain5]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 5 fraction 1.0
|
||||
[Grain6]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 6 fraction 1.0
|
||||
[Grain7]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 7 fraction 1.0
|
||||
[Grain8]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 8 fraction 1.0
|
||||
[Grain9]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 9 fraction 1.0
|
||||
[Grain10]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 10 fraction 1.0
|
||||
[Grain11]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 11 fraction 1.0
|
||||
[Grain12]
|
||||
crystallite 1
|
||||
(constituent) phase 1 texture 12 fraction 1.0
|
||||
<!skip>
|
||||
4 header
|
||||
grid a 6 b 7 c 8
|
||||
size x 0.75 y 0.875 z 1.0
|
||||
origin x 0.0 y 0.0 z 0.0
|
||||
|
|
|
|||
|
|
@ -0,0 +1,61 @@
|
|||
4 header
|
||||
grid a 6 b 7 c 8
|
||||
size x 0.75 y 0.875 z 1.0
|
||||
origin x 0.0 y 0.0 z 0.0
|
||||
homogenization 1
|
||||
3 3 3 4 3 3
|
||||
3 1 1 1 3 3
|
||||
3 5 1 1 1 3
|
||||
1 5 5 1 1 1
|
||||
1 5 5 1 1 1
|
||||
6 3 3 4 1 6
|
||||
6 3 3 4 4 6
|
||||
6 3 3 1 3 3
|
||||
3 1 1 1 3 3
|
||||
3 1 1 1 1 1
|
||||
1 1 1 1 1 1
|
||||
6 6 3 1 1 1
|
||||
6 3 3 3 6 6
|
||||
6 3 3 3 6 6
|
||||
6 3 3 1 1 6
|
||||
3 1 1 1 1 3
|
||||
6 1 1 1 2 2
|
||||
1 6 2 2 2 2
|
||||
6 6 2 2 2 6
|
||||
6 3 3 3 6 6
|
||||
6 3 3 3 6 6
|
||||
5 6 6 6 1 6
|
||||
6 6 6 6 2 2
|
||||
6 6 6 2 2 2
|
||||
2 6 2 2 2 2
|
||||
6 5 2 2 2 2
|
||||
6 5 5 2 2 6
|
||||
5 5 5 3 6 6
|
||||
5 5 6 6 6 5
|
||||
6 6 6 6 6 6
|
||||
6 6 6 6 2 2
|
||||
4 4 6 2 2 2
|
||||
4 4 2 2 2 2
|
||||
5 5 5 2 2 2
|
||||
5 5 5 5 2 5
|
||||
5 5 5 4 4 5
|
||||
6 6 6 6 4 4
|
||||
4 4 5 5 2 4
|
||||
4 4 5 2 2 4
|
||||
4 4 2 2 2 2
|
||||
5 5 5 2 2 2
|
||||
5 5 5 4 4 5
|
||||
5 5 4 4 4 3
|
||||
4 5 5 5 4 3
|
||||
4 4 5 5 5 4
|
||||
4 4 5 5 2 4
|
||||
4 4 2 2 2 2
|
||||
5 5 2 2 2 2
|
||||
5 5 4 4 4 4
|
||||
3 4 4 4 4 3
|
||||
3 5 5 4 3 3
|
||||
4 5 5 5 3 3
|
||||
4 5 5 5 1 1
|
||||
4 4 5 2 1 1
|
||||
6 4 4 4 4 1
|
||||
3 4 4 4 4 3
|
||||
Binary file not shown.
|
|
@ -124,6 +124,3 @@ a_slip 2.25
|
|||
h0_slipslip 75e6
|
||||
interaction_slipslip 1 1 1.4 1.4 1.4 1.4
|
||||
atol_resistance 1
|
||||
|
||||
<crystallite>
|
||||
[dummy]
|
||||
|
|
|
|||
|
|
@ -5,12 +5,13 @@ import pytest
|
|||
import numpy as np
|
||||
|
||||
from damask import Geom
|
||||
from damask import Rotation
|
||||
|
||||
|
||||
def geom_equal(a,b):
|
||||
return np.all(a.get_microstructure() == b.get_microstructure()) and \
|
||||
np.all(a.get_size() == b.get_size()) and \
|
||||
np.all(a.get_grid() == b.get_grid())
|
||||
np.all(a.get_grid() == b.get_grid()) and \
|
||||
np.allclose(a.get_size(), b.get_size())
|
||||
|
||||
@pytest.fixture
|
||||
def default():
|
||||
|
|
@ -36,6 +37,7 @@ class TestGeom:
|
|||
default.get_size(),
|
||||
default.get_origin()
|
||||
)
|
||||
print(modified)
|
||||
assert geom_equal(modified,default)
|
||||
|
||||
|
||||
|
|
@ -57,6 +59,22 @@ class TestGeom:
|
|||
new = Geom.from_file(tmpdir.join('default.geom'))
|
||||
assert geom_equal(new,default)
|
||||
|
||||
def test_invalid_combination(self,default):
|
||||
with pytest.raises(ValueError):
|
||||
default.update(default.microstructure[1:,1:,1:],size=np.ones(3), rescale=True)
|
||||
|
||||
def test_invalid_size(self,default):
|
||||
with pytest.raises(ValueError):
|
||||
default.update(default.microstructure[1:,1:,1:],size=np.ones(2))
|
||||
|
||||
def test_invalid_microstructure(self,default):
|
||||
with pytest.raises(ValueError):
|
||||
default.update(default.microstructure[1])
|
||||
|
||||
def test_invalid_homogenization(self,default):
|
||||
with pytest.raises(TypeError):
|
||||
default.set_homogenization(homogenization=0)
|
||||
|
||||
@pytest.mark.parametrize('directions,reflect',[
|
||||
(['x'], False),
|
||||
(['x','y','z'],True),
|
||||
|
|
@ -98,6 +116,52 @@ class TestGeom:
|
|||
if update: modified.to_file(reference)
|
||||
assert geom_equal(modified,Geom.from_file(reference))
|
||||
|
||||
def test_renumber(self,default):
|
||||
modified = copy.deepcopy(default)
|
||||
microstructure = modified.get_microstructure()
|
||||
for m in np.unique(microstructure):
|
||||
microstructure[microstructure==m] = microstructure.max() + np.random.randint(1,30)
|
||||
modified.update(microstructure)
|
||||
assert not geom_equal(modified,default)
|
||||
modified.renumber()
|
||||
assert geom_equal(modified,default)
|
||||
|
||||
def test_substitute(self,default):
|
||||
modified = copy.deepcopy(default)
|
||||
microstructure = modified.get_microstructure()
|
||||
offset = np.random.randint(1,500)
|
||||
microstructure+=offset
|
||||
modified.update(microstructure)
|
||||
assert not geom_equal(modified,default)
|
||||
modified.substitute(np.arange(default.microstructure.max())+1+offset,
|
||||
np.arange(default.microstructure.max())+1)
|
||||
assert geom_equal(modified,default)
|
||||
|
||||
@pytest.mark.parametrize('axis_angle',[np.array([1,0,0,86.7]), np.array([0,1,0,90.4]), np.array([0,0,1,90]),
|
||||
np.array([1,0,0,175]),np.array([0,-1,0,178]),np.array([0,0,1,180])])
|
||||
def test_rotate360(self,default,axis_angle):
|
||||
modified = copy.deepcopy(default)
|
||||
for i in range(np.rint(360/axis_angle[3]).astype(int)):
|
||||
modified.rotate(Rotation.from_axis_angle(axis_angle,degrees=True))
|
||||
assert geom_equal(modified,default)
|
||||
|
||||
@pytest.mark.parametrize('Eulers',[[32.0,68.0,21.0],
|
||||
[0.0,32.0,240.0]])
|
||||
def test_rotate(self,default,update,reference_dir,Eulers):
|
||||
modified = copy.deepcopy(default)
|
||||
modified.rotate(Rotation.from_Eulers(Eulers,degrees=True))
|
||||
tag = 'Eulers={}-{}-{}'.format(*Eulers)
|
||||
reference = os.path.join(reference_dir,'rotate_{}.geom'.format(tag))
|
||||
if update: modified.to_file(reference)
|
||||
assert geom_equal(modified,Geom.from_file(reference))
|
||||
|
||||
def test_canvas(self,default):
|
||||
grid_add = np.random.randint(0,30,(3))
|
||||
modified = copy.deepcopy(default)
|
||||
modified.canvas(modified.grid + grid_add)
|
||||
e = default.grid
|
||||
assert np.all(modified.microstructure[:e[0],:e[1],:e[2]] == default.microstructure)
|
||||
|
||||
@pytest.mark.parametrize('periodic',[True,False])
|
||||
def test_tessellation_approaches(self,periodic):
|
||||
grid = np.random.randint(10,20,3)
|
||||
|
|
|
|||
|
|
@ -0,0 +1,41 @@
|
|||
import random
|
||||
|
||||
import pytest
|
||||
import numpy as np
|
||||
|
||||
from damask import Symmetry
|
||||
|
||||
class TestSymmetry:
|
||||
|
||||
@pytest.mark.parametrize('invalid_symmetry',['fcc','bcc','hello'])
|
||||
def test_invalid_symmetry(self,invalid_symmetry):
|
||||
with pytest.raises(KeyError):
|
||||
s = Symmetry(invalid_symmetry) # noqa
|
||||
|
||||
def test_equal(self):
|
||||
symmetry = random.choice(Symmetry.lattices)
|
||||
print(symmetry)
|
||||
assert Symmetry(symmetry) == Symmetry(symmetry)
|
||||
|
||||
def test_not_equal(self):
|
||||
symmetries = random.sample(Symmetry.lattices,k=2)
|
||||
assert Symmetry(symmetries[0]) != Symmetry(symmetries[1])
|
||||
|
||||
@pytest.mark.parametrize('lattice',Symmetry.lattices)
|
||||
def test_inFZ(self,lattice):
|
||||
assert Symmetry(lattice).inFZ(np.zeros(3))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Symmetry.lattices)
|
||||
def test_inDisorientationSST(self,lattice):
|
||||
assert Symmetry(lattice).inDisorientationSST(np.zeros(3))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Symmetry.lattices)
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
def test_inSST(self,lattice,proper):
|
||||
assert Symmetry(lattice).inSST(np.zeros(3),proper)
|
||||
|
||||
@pytest.mark.parametrize('function',['inFZ','inDisorientationSST'])
|
||||
def test_invalid_argument(self,function):
|
||||
s = Symmetry() # noqa
|
||||
with pytest.raises(ValueError):
|
||||
eval('s.{}(np.ones(4))'.format(function))
|
||||
|
|
@ -1,9 +1,13 @@
|
|||
import time
|
||||
import shutil
|
||||
import os
|
||||
from datetime import datetime
|
||||
|
||||
import pytest
|
||||
import numpy as np
|
||||
import h5py
|
||||
|
||||
import damask
|
||||
from damask import Result
|
||||
from damask import mechanics
|
||||
|
||||
|
|
@ -13,9 +17,16 @@ def default(tmp_path,reference_dir):
|
|||
fname = '12grains6x7x8_tensionY.hdf5'
|
||||
shutil.copy(os.path.join(reference_dir,fname),tmp_path)
|
||||
f = Result(os.path.join(tmp_path,fname))
|
||||
f.set_by_time(20.0,20.0)
|
||||
f.pick('times',20.0)
|
||||
return f
|
||||
|
||||
@pytest.fixture
|
||||
def single_phase(tmp_path,reference_dir):
|
||||
"""Single phase Result file in temp location for modification."""
|
||||
fname = '6grains6x7x8_single_phase_tensionY.hdf5'
|
||||
shutil.copy(os.path.join(reference_dir,fname),tmp_path)
|
||||
return Result(os.path.join(tmp_path,fname))
|
||||
|
||||
@pytest.fixture
|
||||
def reference_dir(reference_dir_base):
|
||||
"""Directory containing reference results."""
|
||||
|
|
@ -28,12 +39,56 @@ class TestResult:
|
|||
print(default)
|
||||
|
||||
|
||||
def test_time_increments(self,default):
|
||||
shape = default.read_dataset(default.get_dataset_location('F'),0).shape
|
||||
default.set_by_time(0.0,20.0)
|
||||
for i in default.iterate('increments'):
|
||||
assert shape == default.read_dataset(default.get_dataset_location('F'),0).shape
|
||||
def test_pick_all(self,default):
|
||||
default.pick('increments',True)
|
||||
a = default.get_dataset_location('F')
|
||||
default.pick('increments','*')
|
||||
b = default.get_dataset_location('F')
|
||||
default.pick('increments',default.incs_in_range(0,np.iinfo(int).max))
|
||||
c = default.get_dataset_location('F')
|
||||
|
||||
default.pick('times',True)
|
||||
d = default.get_dataset_location('F')
|
||||
default.pick('times','*')
|
||||
e = default.get_dataset_location('F')
|
||||
default.pick('times',default.times_in_range(0.0,np.inf))
|
||||
f = default.get_dataset_location('F')
|
||||
assert a == b == c == d == e ==f
|
||||
|
||||
@pytest.mark.parametrize('what',['increments','times','constituents']) # ToDo: discuss materialpoints
|
||||
def test_pick_none(self,default,what):
|
||||
default.pick(what,False)
|
||||
a = default.get_dataset_location('F')
|
||||
default.pick(what,[])
|
||||
b = default.get_dataset_location('F')
|
||||
|
||||
assert a == b == []
|
||||
|
||||
@pytest.mark.parametrize('what',['increments','times','constituents']) # ToDo: discuss materialpoints
|
||||
def test_pick_more(self,default,what):
|
||||
default.pick(what,False)
|
||||
default.pick_more(what,'*')
|
||||
a = default.get_dataset_location('F')
|
||||
|
||||
default.pick(what,True)
|
||||
b = default.get_dataset_location('F')
|
||||
|
||||
assert a == b
|
||||
|
||||
@pytest.mark.parametrize('what',['increments','times','constituents']) # ToDo: discuss materialpoints
|
||||
def test_pick_less(self,default,what):
|
||||
default.pick(what,True)
|
||||
default.pick_less(what,'*')
|
||||
a = default.get_dataset_location('F')
|
||||
|
||||
default.pick(what,False)
|
||||
b = default.get_dataset_location('F')
|
||||
|
||||
assert a == b == []
|
||||
|
||||
def test_pick_invalid(self,default):
|
||||
with pytest.raises(AttributeError):
|
||||
default.pick('invalid',True)
|
||||
|
||||
def test_add_absolute(self,default):
|
||||
default.add_absolute('Fe')
|
||||
|
|
@ -77,24 +132,40 @@ class TestResult:
|
|||
in_file = default.read_dataset(loc['s_P'],0)
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
def test_add_eigenvalues(self,default):
|
||||
@pytest.mark.parametrize('eigenvalue,function',[('max',np.amax),('min',np.amin)])
|
||||
def test_add_eigenvalue(self,default,eigenvalue,function):
|
||||
default.add_Cauchy('P','F')
|
||||
default.add_eigenvalues('sigma')
|
||||
default.add_eigenvalue('sigma',eigenvalue)
|
||||
loc = {'sigma' :default.get_dataset_location('sigma'),
|
||||
'lambda(sigma)':default.get_dataset_location('lambda(sigma)')}
|
||||
in_memory = mechanics.eigenvalues(default.read_dataset(loc['sigma'],0))
|
||||
in_file = default.read_dataset(loc['lambda(sigma)'],0)
|
||||
'lambda':default.get_dataset_location('lambda_{}(sigma)'.format(eigenvalue))}
|
||||
in_memory = function(mechanics.eigenvalues(default.read_dataset(loc['sigma'],0)),axis=1,keepdims=True)
|
||||
in_file = default.read_dataset(loc['lambda'],0)
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
def test_add_eigenvectors(self,default):
|
||||
@pytest.mark.parametrize('eigenvalue,idx',[('max',2),('mid',1),('min',0)])
|
||||
def test_add_eigenvector(self,default,eigenvalue,idx):
|
||||
default.add_Cauchy('P','F')
|
||||
default.add_eigenvectors('sigma')
|
||||
default.add_eigenvector('sigma',eigenvalue)
|
||||
loc = {'sigma' :default.get_dataset_location('sigma'),
|
||||
'v(sigma)':default.get_dataset_location('v(sigma)')}
|
||||
in_memory = mechanics.eigenvectors(default.read_dataset(loc['sigma'],0))
|
||||
'v(sigma)':default.get_dataset_location('v_{}(sigma)'.format(eigenvalue))}
|
||||
in_memory = mechanics.eigenvectors(default.read_dataset(loc['sigma'],0))[:,idx]
|
||||
in_file = default.read_dataset(loc['v(sigma)'],0)
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
@pytest.mark.parametrize('d',[[1,0,0],[0,1,0],[0,0,1]])
|
||||
def test_add_IPFcolor(self,default,d):
|
||||
default.add_IPFcolor('orientation',d)
|
||||
loc = {'orientation': default.get_dataset_location('orientation'),
|
||||
'color': default.get_dataset_location('IPFcolor_[{} {} {}]'.format(*d))}
|
||||
qu = default.read_dataset(loc['orientation']).view(np.double).reshape(-1,4)
|
||||
crystal_structure = default.get_crystal_structure()
|
||||
in_memory = np.empty((qu.shape[0],3),np.uint8)
|
||||
for i,q in enumerate(qu):
|
||||
o = damask.Orientation(q,crystal_structure).reduced()
|
||||
in_memory[i] = np.uint8(o.IPFcolor(np.array(d))*255)
|
||||
in_file = default.read_dataset(loc['color'])
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
def test_add_maximum_shear(self,default):
|
||||
default.add_Cauchy('P','F')
|
||||
default.add_maximum_shear('sigma')
|
||||
|
|
@ -143,6 +214,20 @@ class TestResult:
|
|||
in_file = default.read_dataset(loc['S'],0)
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
@pytest.mark.parametrize('polar',[True,False])
|
||||
def test_add_pole(self,default,polar):
|
||||
pole = np.array([1.,0.,0.])
|
||||
default.add_pole('orientation',pole,polar)
|
||||
loc = {'orientation': default.get_dataset_location('orientation'),
|
||||
'pole': default.get_dataset_location('p^{}_[1 0 0)'.format(u'rφ' if polar else 'xy'))}
|
||||
rot = damask.Rotation(default.read_dataset(loc['orientation']).view(np.double))
|
||||
rotated_pole = rot * np.broadcast_to(pole,rot.shape+(3,))
|
||||
xy = rotated_pole[:,0:2]/(1.+abs(pole[2]))
|
||||
in_memory = xy if not polar else \
|
||||
np.block([np.sqrt(xy[:,0:1]*xy[:,0:1]+xy[:,1:2]*xy[:,1:2]),np.arctan2(xy[:,1:2],xy[:,0:1])])
|
||||
in_file = default.read_dataset(loc['pole'])
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
def test_add_rotational_part(self,default):
|
||||
default.add_rotational_part('F')
|
||||
loc = {'F': default.get_dataset_location('F'),
|
||||
|
|
@ -185,3 +270,42 @@ class TestResult:
|
|||
in_memory = mechanics.left_stretch(default.read_dataset(loc['F'],0))
|
||||
in_file = default.read_dataset(loc['V(F)'],0)
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
def test_add_invalid(self,default):
|
||||
with pytest.raises(TypeError):
|
||||
default.add_calculation('#invalid#*2')
|
||||
|
||||
@pytest.mark.parametrize('overwrite',['off','on'])
|
||||
def test_add_overwrite(self,default,overwrite):
|
||||
default.pick('times',default.times_in_range(0,np.inf)[-1])
|
||||
|
||||
default.add_Cauchy()
|
||||
loc = default.get_dataset_location('sigma')
|
||||
print(loc)
|
||||
with h5py.File(default.fname,'r') as f:
|
||||
created_first = f[loc[0]].attrs['Created'].decode()
|
||||
created_first = datetime.strptime(created_first,'%Y-%m-%d %H:%M:%S%z')
|
||||
|
||||
if overwrite == 'on':
|
||||
default.enable_overwrite()
|
||||
else:
|
||||
default.disable_overwrite()
|
||||
|
||||
time.sleep(2.)
|
||||
default.add_calculation('sigma','#sigma#*0.0+311.','not the Cauchy stress')
|
||||
with h5py.File(default.fname,'r') as f:
|
||||
created_second = f[loc[0]].attrs['Created'].decode()
|
||||
created_second = datetime.strptime(created_second,'%Y-%m-%d %H:%M:%S%z')
|
||||
if overwrite == 'on':
|
||||
assert created_first < created_second and np.allclose(default.read_dataset(loc),311.)
|
||||
else:
|
||||
assert created_first == created_second and not np.allclose(default.read_dataset(loc),311.)
|
||||
|
||||
@pytest.mark.parametrize('output',['F',[],['F','P']])
|
||||
def test_vtk(self,tmp_path,default,output):
|
||||
os.chdir(tmp_path)
|
||||
default.to_vtk(output)
|
||||
|
||||
def test_XDMF(self,tmp_path,single_phase):
|
||||
os.chdir(tmp_path)
|
||||
single_phase.write_XDMF
|
||||
|
|
|
|||
|
|
@ -866,12 +866,23 @@ class TestRotation:
|
|||
with pytest.raises(ValueError):
|
||||
function(invalid_shape)
|
||||
|
||||
@pytest.mark.parametrize('shape',[None,(3,),(4,2)])
|
||||
def test_broadcast(self,shape):
|
||||
rot = Rotation.from_random(shape)
|
||||
new_shape = tuple(np.random.randint(8,32,(3))) if shape is None else \
|
||||
rot.shape + (np.random.randint(8,32),)
|
||||
rot_broadcast = rot.broadcast_to(tuple(new_shape))
|
||||
for i in range(rot_broadcast.shape[-1]):
|
||||
assert np.allclose(rot_broadcast.quaternion[...,i,:], rot.quaternion)
|
||||
|
||||
|
||||
@pytest.mark.parametrize('function,invalid',[(Rotation.from_quaternion, np.array([-1,0,0,0])),
|
||||
(Rotation.from_quaternion, np.array([1,1,1,0])),
|
||||
(Rotation.from_Eulers, np.array([1,4,0])),
|
||||
(Rotation.from_axis_angle, np.array([1,0,0,4])),
|
||||
(Rotation.from_axis_angle, np.array([1,1,0,1])),
|
||||
(Rotation.from_matrix, np.random.rand(3,3)),
|
||||
(Rotation.from_matrix, np.array([[1,1,0],[1,2,0],[0,0,1]])),
|
||||
(Rotation.from_Rodrigues, np.array([1,0,0,-1])),
|
||||
(Rotation.from_Rodrigues, np.array([1,1,0,1])),
|
||||
(Rotation.from_homochoric, np.array([2,2,2])),
|
||||
|
|
|
|||
|
|
@ -63,25 +63,25 @@ class TestMechanics:
|
|||
assert np.allclose(np.matmul(R,U),
|
||||
np.matmul(V,R))
|
||||
|
||||
def test_strain_tensor_no_rotation(self):
|
||||
@pytest.mark.parametrize('m',[0.0,np.random.random()*10.,np.random.random()*-10.])
|
||||
def test_strain_tensor_no_rotation(self,m):
|
||||
"""Ensure that left and right stretch give same results for no rotation."""
|
||||
F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.rand(self.n,3,3)
|
||||
m = np.random.random()*20.0-10.0
|
||||
assert np.allclose(mechanics.strain_tensor(F,'U',m),
|
||||
mechanics.strain_tensor(F,'V',m))
|
||||
|
||||
def test_strain_tensor_rotation_equivalence(self):
|
||||
@pytest.mark.parametrize('m',[0.0,np.random.random()*2.5,np.random.random()*-2.5])
|
||||
def test_strain_tensor_rotation_equivalence(self,m):
|
||||
"""Ensure that left and right strain differ only by a rotation."""
|
||||
F = np.broadcast_to(np.eye(3),[self.n,3,3]) + (np.random.rand(self.n,3,3)*0.5 - 0.25)
|
||||
m = np.random.random()*5.0-2.5
|
||||
assert np.allclose(np.linalg.det(mechanics.strain_tensor(F,'U',m)),
|
||||
np.linalg.det(mechanics.strain_tensor(F,'V',m)))
|
||||
|
||||
def test_strain_tensor_rotation(self):
|
||||
@pytest.mark.parametrize('m',[0.0,np.random.random(),np.random.random()*-1.])
|
||||
@pytest.mark.parametrize('t',['V','U'])
|
||||
def test_strain_tensor_rotation(self,m,t):
|
||||
"""Ensure that pure rotation results in no strain."""
|
||||
F = mechanics.rotational_part(np.random.rand(self.n,3,3))
|
||||
t = ['V','U'][np.random.randint(0,2)]
|
||||
m = np.random.random()*2.0 - 1.0
|
||||
assert np.allclose(mechanics.strain_tensor(F,t,m),
|
||||
0.0)
|
||||
|
||||
|
|
|
|||
|
|
@ -9,8 +9,6 @@
|
|||
!> by DAMASK. Interpretating the command line arguments to get load case, geometry file,
|
||||
!> and working directory.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
#define GCC_MIN 6
|
||||
#define INTEL_MIN 1700
|
||||
#define PETSC_MAJOR 3
|
||||
#define PETSC_MINOR_MIN 10
|
||||
#define PETSC_MINOR_MAX 13
|
||||
|
|
@ -50,29 +48,6 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine DAMASK_interface_init
|
||||
#include <petsc/finclude/petscsys.h>
|
||||
#if defined(__GFORTRAN__) && __GNUC__<GCC_MIN
|
||||
===================================================================================================
|
||||
----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
|
||||
===================================================================================================
|
||||
=============== THIS VERSION OF DAMASK REQUIRES A NEWER gfortran VERSION ======================
|
||||
================== THIS VERSION OF DAMASK REQUIRES A NEWER gfortran VERSION ===================
|
||||
===================== THIS VERSION OF DAMASK REQUIRES A NEWER gfortran VERSION ================
|
||||
===================================================================================================
|
||||
----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
|
||||
===================================================================================================
|
||||
#endif
|
||||
|
||||
#if defined(__INTEL_COMPILER) && __INTEL_COMPILER<INTEL_MIN
|
||||
===================================================================================================
|
||||
----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
|
||||
===================================================================================================
|
||||
================= THIS VERSION OF DAMASK REQUIRES A NEWER ifort VERSION =======================
|
||||
==================== THIS VERSION OF DAMASK REQUIRES A NEWER ifort VERSION ====================
|
||||
======================= THIS VERSION OF DAMASK REQUIRES A NEWER ifort VERSION =================
|
||||
===================================================================================================
|
||||
----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
|
||||
===================================================================================================
|
||||
#endif
|
||||
|
||||
#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR<PETSC_MINOR_MIN || PETSC_VERSION_MINOR>PETSC_MINOR_MAX
|
||||
===================================================================================================
|
||||
|
|
|
|||
|
|
@ -65,7 +65,7 @@ subroutine results_init(restart)
|
|||
|
||||
character(len=pStringLen) :: commandLine
|
||||
|
||||
write(6,'(/,a)') ' <<<+- results init -+>>>'
|
||||
write(6,'(/,a)') ' <<<+- results init -+>>>'; flush(6)
|
||||
|
||||
write(6,'(/,a)') ' Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017'
|
||||
write(6,'(a)') ' https://doi.org/10.1007/s40192-017-0084-5'
|
||||
|
|
@ -311,6 +311,8 @@ subroutine results_writeScalarDataset_real(group,dataset,label,description,SIuni
|
|||
call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Created',now(),label)
|
||||
call HDF5_closeGroup(groupHandle)
|
||||
|
||||
end subroutine results_writeScalarDataset_real
|
||||
|
|
@ -340,6 +342,8 @@ subroutine results_writeVectorDataset_real(group,dataset,label,description,SIuni
|
|||
call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Created',now(),label)
|
||||
call HDF5_closeGroup(groupHandle)
|
||||
|
||||
end subroutine results_writeVectorDataset_real
|
||||
|
|
@ -391,6 +395,8 @@ subroutine results_writeTensorDataset_real(group,dataset,label,description,SIuni
|
|||
call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Created',now(),label)
|
||||
call HDF5_closeGroup(groupHandle)
|
||||
|
||||
end subroutine results_writeTensorDataset_real
|
||||
|
|
@ -421,6 +427,8 @@ subroutine results_writeVectorDataset_int(group,dataset,label,description,SIunit
|
|||
call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Created',now(),label)
|
||||
call HDF5_closeGroup(groupHandle)
|
||||
|
||||
end subroutine results_writeVectorDataset_int
|
||||
|
|
@ -451,6 +459,8 @@ subroutine results_writeTensorDataset_int(group,dataset,label,description,SIunit
|
|||
call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Created',now(),label)
|
||||
call HDF5_closeGroup(groupHandle)
|
||||
|
||||
end subroutine results_writeTensorDataset_int
|
||||
|
|
@ -481,6 +491,8 @@ subroutine results_writeScalarDataset_rotation(group,dataset,label,description,l
|
|||
call HDF5_addAttribute(groupHandle,'Lattice',lattice_structure,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
|
||||
if (HDF5_objectExists(groupHandle,label)) &
|
||||
call HDF5_addAttribute(groupHandle,'Created',now(),label)
|
||||
call HDF5_closeGroup(groupHandle)
|
||||
|
||||
end subroutine results_writeScalarDataset_rotation
|
||||
|
|
@ -756,6 +768,21 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAtLocal,label)
|
|||
end subroutine results_mapping_materialpoint
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief current date and time (including time zone information)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
character(len=24) function now()
|
||||
|
||||
character(len=5) :: zone
|
||||
integer, dimension(8) :: values
|
||||
|
||||
call date_and_time(values=values,zone=zone)
|
||||
write(now,'(i4.4,5(a,i2.2),a)') &
|
||||
values(1),'-',values(2),'-',values(3),' ',values(5),':',values(6),':',values(7),zone
|
||||
|
||||
end function now
|
||||
|
||||
|
||||
!!--------------------------------------------------------------------------------------------------
|
||||
!!> @brief adds the backward mapping from spatial position and constituent ID to results
|
||||
!!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -105,6 +105,10 @@ subroutine rotations_init
|
|||
|
||||
call quaternions_init
|
||||
write(6,'(/,a)') ' <<<+- rotations init -+>>>'; flush(6)
|
||||
|
||||
write(6,'(/,a)') ' Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015'
|
||||
write(6,'(a)') ' https://doi.org/10.1088/0965-0393/23/8/083501'
|
||||
|
||||
call selfTest
|
||||
|
||||
end subroutine rotations_init
|
||||
|
|
|
|||
Loading…
Reference in New Issue