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DAMASK_EICMD
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Merge branch 'development' into less-shell-scripts

This commit is contained in:
Martin Diehl 2020-04-28 20:43:16 +02:00
parent a3d54c5621 04aea37d3f
commit 9e79935add
44 changed files with 768 additions and 855 deletions
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1
.gitlab-ci.yml
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@ -203,7 +203,6 @@ Post_OrientationConversion:
stage: postprocessing stage: postprocessing
script: script:
- OrientationConversion/test.py - OrientationConversion/test.py
- OrientationConversion/test2.py
except: except:
- master - master
- release - release

2
VERSION
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@ -1 +1 @@
v2.0.3-2303-g2a6132b7 v2.0.3-2390-g524706d3

2
processing/post/DADF5_postResults.py
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@ -33,7 +33,7 @@ for filename in options.filenames:
results = damask.Result(filename) results = damask.Result(filename)
if not results.structured: continue if not results.structured: continue
coords = damask.grid_filters.cell_coord0(results.grid,results.size,results.origin) coords = damask.grid_filters.cell_coord0(results.grid,results.size,results.origin).reshape(-1,3,order='F')
N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1 N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1
N_digits = 5 # hack to keep test intact N_digits = 5 # hack to keep test intact

55
processing/post/addCompatibilityMismatch.py
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@ -17,7 +17,7 @@ def volTetrahedron(coords):
""" """
Return the volume of the tetrahedron with given vertices or sides. Return the volume of the tetrahedron with given vertices or sides.
Ifvertices are given they must be in a NumPy array with shape (4,3): the If vertices are given they must be in a NumPy array with shape (4,3): the
position vectors of the 4 vertices in 3 dimensions; if the six sides are position vectors of the 4 vertices in 3 dimensions; if the six sides are
given, they must be an array of length 6. If both are given, the sides given, they must be an array of length 6. If both are given, the sides
will be used in the calculation. will be used in the calculation.
@ -67,14 +67,13 @@ def volumeMismatch(size,F,nodes):
(compatible) cube and determinant of deformation gradient at Fourier point. (compatible) cube and determinant of deformation gradient at Fourier point.
""" """
coords = np.empty([8,3]) coords = np.empty([8,3])
vMismatch = np.empty(grid[::-1]) vMismatch = np.empty(F.shape[:3])
volInitial = size.prod()/grid.prod()
#-------------------------------------------------------------------------------------------------- #--------------------------------------------------------------------------------------------------
# calculate actual volume and volume resulting from deformation gradient # calculate actual volume and volume resulting from deformation gradient
for k in range(grid[2]): for k in range(grid[0]):
for j in range(grid[1]): for j in range(grid[1]):
for i in range(grid[0]): for i in range(grid[2]):
coords[0,0:3] = nodes[k, j, i ,0:3] coords[0,0:3] = nodes[k, j, i ,0:3]
coords[1,0:3] = nodes[k ,j, i+1,0:3] coords[1,0:3] = nodes[k ,j, i+1,0:3]
coords[2,0:3] = nodes[k ,j+1,i+1,0:3] coords[2,0:3] = nodes[k ,j+1,i+1,0:3]
@ -91,8 +90,7 @@ def volumeMismatch(size,F,nodes):
+ abs(volTetrahedron([coords[6,0:3],coords[4,0:3],coords[1,0:3],coords[5,0:3]])) \ + abs(volTetrahedron([coords[6,0:3],coords[4,0:3],coords[1,0:3],coords[5,0:3]])) \
+ abs(volTetrahedron([coords[6,0:3],coords[4,0:3],coords[1,0:3],coords[0,0:3]]))) \ + abs(volTetrahedron([coords[6,0:3],coords[4,0:3],coords[1,0:3],coords[0,0:3]]))) \
/np.linalg.det(F[k,j,i,0:3,0:3]) /np.linalg.det(F[k,j,i,0:3,0:3])
return vMismatch/volInitial return vMismatch/(size.prod()/grid.prod())
def shapeMismatch(size,F,nodes,centres): def shapeMismatch(size,F,nodes,centres):
@ -103,35 +101,34 @@ def shapeMismatch(size,F,nodes,centres):
the corners of reconstructed (combatible) volume element and the vectors calculated by deforming the corners of reconstructed (combatible) volume element and the vectors calculated by deforming
the initial volume element with the current deformation gradient. the initial volume element with the current deformation gradient.
""" """
coordsInitial = np.empty([8,3]) sMismatch = np.empty(F.shape[:3])
sMismatch = np.empty(grid[::-1])
#-------------------------------------------------------------------------------------------------- #--------------------------------------------------------------------------------------------------
# initial positions # initial positions
coordsInitial[0,0:3] = [-size[0]/grid[0],-size[1]/grid[1],-size[2]/grid[2]] delta = size/grid*.5
coordsInitial[1,0:3] = [+size[0]/grid[0],-size[1]/grid[1],-size[2]/grid[2]] coordsInitial = np.vstack((delta * np.array((-1,-1,-1)),
coordsInitial[2,0:3] = [+size[0]/grid[0],+size[1]/grid[1],-size[2]/grid[2]] delta * np.array((+1,-1,-1)),
coordsInitial[3,0:3] = [-size[0]/grid[0],+size[1]/grid[1],-size[2]/grid[2]] delta * np.array((+1,+1,-1)),
coordsInitial[4,0:3] = [-size[0]/grid[0],-size[1]/grid[1],+size[2]/grid[2]] delta * np.array((-1,+1,-1)),
coordsInitial[5,0:3] = [+size[0]/grid[0],-size[1]/grid[1],+size[2]/grid[2]] delta * np.array((-1,-1,+1)),
coordsInitial[6,0:3] = [+size[0]/grid[0],+size[1]/grid[1],+size[2]/grid[2]] delta * np.array((+1,-1,+1)),
coordsInitial[7,0:3] = [-size[0]/grid[0],+size[1]/grid[1],+size[2]/grid[2]] delta * np.array((+1,+1,+1)),
coordsInitial = coordsInitial/2.0 delta * np.array((-1,+1,+1))))
#-------------------------------------------------------------------------------------------------- #--------------------------------------------------------------------------------------------------
# compare deformed original and deformed positions to actual positions # compare deformed original and deformed positions to actual positions
for k in range(grid[2]): for k in range(grid[0]):
for j in range(grid[1]): for j in range(grid[1]):
for i in range(grid[0]): for i in range(grid[2]):
sMismatch[k,j,i] = \ sMismatch[k,j,i] = \
+ np.linalg.norm(nodes[k, j, i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[0,0:3]))\ + np.linalg.norm(nodes[k, j, i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[0,0:3]))\
+ np.linalg.norm(nodes[k, j, i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[1,0:3]))\ + np.linalg.norm(nodes[k+1,j, i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[1,0:3]))\
+ np.linalg.norm(nodes[k, j+1,i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[2,0:3]))\ + np.linalg.norm(nodes[k+1,j+1,i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[2,0:3]))\
+ np.linalg.norm(nodes[k, j+1,i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[3,0:3]))\ + np.linalg.norm(nodes[k, j+1,i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[3,0:3]))\
+ np.linalg.norm(nodes[k+1,j, i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[4,0:3]))\ + np.linalg.norm(nodes[k, j, i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[4,0:3]))\
+ np.linalg.norm(nodes[k+1,j, i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[5,0:3]))\ + np.linalg.norm(nodes[k+1,j, i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[5,0:3]))\
+ np.linalg.norm(nodes[k+1,j+1,i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[6,0:3]))\ + np.linalg.norm(nodes[k+1,j+1,i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[6,0:3]))\
+ np.linalg.norm(nodes[k+1,j+1,i ,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[7,0:3])) + np.linalg.norm(nodes[k ,j+1,i+1,0:3] - centres[k,j,i,0:3] - np.dot(F[k,j,i,:,:], coordsInitial[7,0:3]))
return sMismatch return sMismatch
@ -178,20 +175,20 @@ for name in filenames:
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name) table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
grid,size,origin = damask.grid_filters.cell_coord0_gridSizeOrigin(table.get(options.pos)) grid,size,origin = damask.grid_filters.cell_coord0_gridSizeOrigin(table.get(options.pos))
F = table.get(options.defgrad).reshape(grid[2],grid[1],grid[0],3,3) F = table.get(options.defgrad).reshape(tuple(grid)+(-1,),order='F').reshape(tuple(grid)+(3,3))
nodes = damask.grid_filters.node_coord(size,F) nodes = damask.grid_filters.node_coord(size,F)
if options.shape: if options.shape:
centers = damask.grid_filters.cell_coord(size,F) centers = damask.grid_filters.cell_coord(size,F)
shapeMismatch = shapeMismatch( size,table.get(options.defgrad).reshape(grid[2],grid[1],grid[0],3,3),nodes,centers) shapeMismatch = shapeMismatch(size,F,nodes,centers)
table.add('shapeMismatch(({}))'.format(options.defgrad), table.add('shapeMismatch(({}))'.format(options.defgrad),
shapeMismatch.reshape(-1,1), shapeMismatch.reshape(-1,1,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
if options.volume: if options.volume:
volumeMismatch = volumeMismatch(size,table.get(options.defgrad).reshape(grid[2],grid[1],grid[0],3,3),nodes) volumeMismatch = volumeMismatch(size,F,nodes)
table.add('volMismatch(({}))'.format(options.defgrad), table.add('volMismatch(({}))'.format(options.defgrad),
volumeMismatch.reshape(-1,1), volumeMismatch.reshape(-1,1,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name) table.to_ASCII(sys.stdout if name is None else name)

5
processing/post/addCurl.py
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@ -49,9 +49,10 @@ for name in filenames:
for label in options.labels: for label in options.labels:
field = table.get(label) field = table.get(label)
shape = (3,) if np.prod(field.shape)//np.prod(grid) == 3 else (3,3) # vector or tensor shape = (3,) if np.prod(field.shape)//np.prod(grid) == 3 else (3,3) # vector or tensor
field = field.reshape(np.append(grid[::-1],shape)) field = field.reshape(tuple(grid)+(-1,),order='F').reshape(tuple(grid)+shape)
curl = damask.grid_filters.curl(size,field)
table.add('curlFFT({})'.format(label), table.add('curlFFT({})'.format(label),
damask.grid_filters.curl(size[::-1],field).reshape(-1,np.prod(shape)), curl.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape),order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name) table.to_ASCII(sys.stdout if name is None else name)

14
processing/post/addDisplacement.py
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@ -5,8 +5,6 @@ import sys
from io import StringIO from io import StringIO
from optparse import OptionParser from optparse import OptionParser
import numpy as np
import damask import damask
@ -52,22 +50,22 @@ for name in filenames:
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name) table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
grid,size,origin = damask.grid_filters.cell_coord0_gridSizeOrigin(table.get(options.pos)) grid,size,origin = damask.grid_filters.cell_coord0_gridSizeOrigin(table.get(options.pos))
F = table.get(options.f).reshape(np.append(grid[::-1],(3,3))) F = table.get(options.f).reshape(tuple(grid)+(-1,),order='F').reshape(tuple(grid)+(3,3))
if options.nodal: if options.nodal:
table = damask.Table(damask.grid_filters.node_coord0(grid[::-1],size[::-1]).reshape(-1,3), table = damask.Table(damask.grid_filters.node_coord0(grid,size).reshape(-1,3,order='F'),
{'pos':(3,)}) {'pos':(3,)})
table.add('avg({}).{}'.format(options.f,options.pos), table.add('avg({}).{}'.format(options.f,options.pos),
damask.grid_filters.node_displacement_avg(size[::-1],F).reshape(-1,3), damask.grid_filters.node_displacement_avg(size,F).reshape(-1,3,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.add('fluct({}).{}'.format(options.f,options.pos), table.add('fluct({}).{}'.format(options.f,options.pos),
damask.grid_filters.node_displacement_fluct(size[::-1],F).reshape(-1,3), damask.grid_filters.node_displacement_fluct(size,F).reshape(-1,3,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'_nodal.txt') table.to_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'_nodal.txt')
else: else:
table.add('avg({}).{}'.format(options.f,options.pos), table.add('avg({}).{}'.format(options.f,options.pos),
damask.grid_filters.cell_displacement_avg(size[::-1],F).reshape(-1,3), damask.grid_filters.cell_displacement_avg(size,F).reshape(-1,3,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.add('fluct({}).{}'.format(options.f,options.pos), table.add('fluct({}).{}'.format(options.f,options.pos),
damask.grid_filters.cell_displacement_fluct(size[::-1],F).reshape(-1,3), damask.grid_filters.cell_displacement_fluct(size,F).reshape(-1,3,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name) table.to_ASCII(sys.stdout if name is None else name)

5
processing/post/addDivergence.py
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@ -49,9 +49,10 @@ for name in filenames:
for label in options.labels: for label in options.labels:
field = table.get(label) field = table.get(label)
shape = (3,) if np.prod(field.shape)//np.prod(grid) == 3 else (3,3) # vector or tensor shape = (3,) if np.prod(field.shape)//np.prod(grid) == 3 else (3,3) # vector or tensor
field = field.reshape(np.append(grid[::-1],shape)) field = field.reshape(tuple(grid)+(-1,),order='F').reshape(tuple(grid)+shape)
div = damask.grid_filters.divergence(size,field)
table.add('divFFT({})'.format(label), table.add('divFFT({})'.format(label),
damask.grid_filters.divergence(size[::-1],field).reshape(-1,np.prod(shape)//3), div.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape)//3,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name) table.to_ASCII(sys.stdout if name is None else name)

5
processing/post/addGradient.py
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@ -49,9 +49,10 @@ for name in filenames:
for label in options.labels: for label in options.labels:
field = table.get(label) field = table.get(label)
shape = (1,) if np.prod(field.shape)//np.prod(grid) == 1 else (3,) # scalar or vector shape = (1,) if np.prod(field.shape)//np.prod(grid) == 1 else (3,) # scalar or vector
field = field.reshape(np.append(grid[::-1],shape)) field = field.reshape(tuple(grid)+(-1,),order='F')
grad = damask.grid_filters.gradient(size,field)
table.add('gradFFT({})'.format(label), table.add('gradFFT({})'.format(label),
damask.grid_filters.gradient(size[::-1],field).reshape(-1,np.prod(shape)*3), grad.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape)*3,order='F'),
scriptID+' '+' '.join(sys.argv[1:])) scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name) table.to_ASCII(sys.stdout if name is None else name)

2
processing/post/addOrientations.py
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@ -172,7 +172,7 @@ for name in filenames:
elif inputtype == 'matrix': elif inputtype == 'matrix':
d = representations['matrix'][1] d = representations['matrix'][1]
o = damask.Rotation.fromMatrix(list(map(float,table.data[column:column+d]))) o = damask.Rotation.fromMatrix(np.array(list(map(float,table.data[column:column+d]))).reshape(3,3))
elif inputtype == 'frame': elif inputtype == 'frame':
M = np.array(list(map(float,table.data[column[0]:column[0]+3] + \ M = np.array(list(map(float,table.data[column[0]:column[0]+3] + \

2
processing/post/addSchmidfactors.py
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@ -214,7 +214,7 @@ for name in filenames:
outputAlive = True outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table while outputAlive and table.data_read(): # read next data line of ASCII table
o = damask.Rotation(list(map(float,table.data[column:column+4]))) 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) \ table.data_append( np.abs( np.sum(slip_direction * (o * force) ,axis=1) \
* np.sum(slip_normal * (o * normal),axis=1))) * np.sum(slip_normal * (o * normal),axis=1)))

2
processing/post/averageDown.py
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@ -91,7 +91,7 @@ for name in filenames:
table = damask.Table(averagedDown,table.shapes,table.comments) table = damask.Table(averagedDown,table.shapes,table.comments)
coords = damask.grid_filters.cell_coord0(packedGrid,size,shift/packedGrid*size+origin) coords = damask.grid_filters.cell_coord0(packedGrid,size,shift/packedGrid*size+origin)
table.set(options.pos, coords.reshape(-1,3)) table.set(options.pos, coords.reshape(-1,3,order='F'))
outname = os.path.join(os.path.dirname(name),prefix+os.path.basename(name)) outname = os.path.join(os.path.dirname(name),prefix+os.path.basename(name))

6
processing/post/blowUp.py
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@ -59,13 +59,13 @@ for name in filenames:
packing = np.array(options.packing,'i') packing = np.array(options.packing,'i')
outSize = grid*packing outSize = grid*packing
data = table.data.values.reshape(tuple(grid)+(-1,)) data = table.data.values.reshape(tuple(grid)+(-1,),order='F')
blownUp = ndimage.interpolation.zoom(data,tuple(packing)+(1,),order=0,mode='nearest').reshape(outSize.prod(),-1) blownUp = ndimage.interpolation.zoom(data,tuple(packing)+(1,),order=0,mode='nearest').reshape(outSize.prod(),-1,order='F')
table = damask.Table(blownUp,table.shapes,table.comments) table = damask.Table(blownUp,table.shapes,table.comments)
coords = damask.grid_filters.cell_coord0(outSize,size,origin) coords = damask.grid_filters.cell_coord0(outSize,size,origin)
table.set(options.pos,coords.reshape(-1,3)) table.set(options.pos,coords.reshape(-1,3,order='F'))
table.set('elem',np.arange(1,outSize.prod()+1)) table.set('elem',np.arange(1,outSize.prod()+1))
outname = os.path.join(os.path.dirname(name),prefix+os.path.basename(name)) outname = os.path.join(os.path.dirname(name),prefix+os.path.basename(name))

12
processing/pre/geom_fromVoronoiTessellation.py
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@ -24,22 +24,22 @@ def findClosestSeed(seeds, weights, point):
def Laguerre_tessellation(grid, size, seeds, weights, origin = np.zeros(3), periodic = True, cpus = 2): def Laguerre_tessellation(grid, size, seeds, weights, origin = np.zeros(3), periodic = True, cpus = 2):
if periodic: if periodic:
weights_p = np.tile(weights,27).flatten(order='F') # Laguerre weights (1,2,3,1,2,3,...,1,2,3) weights_p = np.tile(weights.squeeze(),27) # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
seeds_p = np.vstack((seeds -np.array([size[0],0.,0.]),seeds, seeds +np.array([size[0],0.,0.]))) seeds_p = np.vstack((seeds -np.array([size[0],0.,0.]),seeds, seeds +np.array([size[0],0.,0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.]))) seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]]))) seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]])))
coords = damask.grid_filters.cell_coord0(grid*3,size*3,-origin-size).reshape(-1,3,order='F') coords = damask.grid_filters.cell_coord0(grid*3,size*3,-origin-size).reshape(-1,3)
else: else:
weights_p = weights.flatten() weights_p = weights.squeeze()
seeds_p = seeds seeds_p = seeds
coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3,order='F') coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3)
if cpus > 1: if cpus > 1:
pool = multiprocessing.Pool(processes = cpus) pool = multiprocessing.Pool(processes = cpus)
result = pool.map_async(partial(findClosestSeed,seeds_p,weights_p), [coord for coord in coords]) result = pool.map_async(partial(findClosestSeed,seeds_p,weights_p), [coord for coord in coords])
pool.close() pool.close()
pool.join() pool.join()
closest_seed = np.array(result.get()) closest_seed = np.array(result.get()).reshape(-1,3)
else: else:
closest_seed= np.array([findClosestSeed(seeds_p,weights_p,coord) for coord in coords]) closest_seed= np.array([findClosestSeed(seeds_p,weights_p,coord) for coord in coords])
@ -52,7 +52,7 @@ def Laguerre_tessellation(grid, size, seeds, weights, origin = np.zeros(3), peri
def Voronoi_tessellation(grid, size, seeds, origin = np.zeros(3), periodic = True): def Voronoi_tessellation(grid, size, seeds, origin = np.zeros(3), periodic = True):
coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3,order='F') coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3)
KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds) KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds)
devNull,closest_seed = KDTree.query(coords) devNull,closest_seed = KDTree.query(coords)

2
processing/pre/seeds_fromGeom.py
View File

@ -54,7 +54,7 @@ for name in filenames:
np.in1d(microstructure,options.blacklist,invert=True) if options.blacklist else \ np.in1d(microstructure,options.blacklist,invert=True) if options.blacklist else \
np.full(geom.grid.prod(),True,dtype=bool)) np.full(geom.grid.prod(),True,dtype=bool))
seeds = damask.grid_filters.cell_coord0(geom.grid,geom.size).reshape(-1,3) seeds = damask.grid_filters.cell_coord0(geom.grid,geom.size).reshape(-1,3,order='F')
comments = geom.comments \ comments = geom.comments \
+ [scriptID + ' ' + ' '.join(sys.argv[1:]), + [scriptID + ' ' + ' '.join(sys.argv[1:]),

2
processing/pre/seeds_fromRandom.py
View File

@ -128,7 +128,7 @@ for name in filenames:
if not options.selective: if not options.selective:
coords = damask.grid_filters.cell_coord0(grid,size).reshape(-1,3) coords = damask.grid_filters.cell_coord0(grid,size).reshape(-1,3,order='F')
seeds = coords[np.random.choice(np.prod(grid), options.N, replace=False)] \ seeds = coords[np.random.choice(np.prod(grid), options.N, replace=False)] \
+ np.broadcast_to(size/grid,(options.N,3))*(np.random.rand(options.N,3)*.5-.25) # wobble without leaving grid + np.broadcast_to(size/grid,(options.N,3))*(np.random.rand(options.N,3)*.5-.25) # wobble without leaving grid
else: else:

3
python/.coveragerc
View File

@ -1,2 +1,5 @@
[run] [run]
omit = tests/* omit = tests/*
damask/_asciitable.py
damask/_test.py
damask/config/*

16
python/damask/_geom.py
View File

@ -322,11 +322,10 @@ class Geom:
if i != grid.prod(): if i != grid.prod():
raise TypeError('Invalid file: expected {} entries, found {}'.format(grid.prod(),i)) raise TypeError('Invalid file: expected {} entries, found {}'.format(grid.prod(),i))
microstructure = microstructure.reshape(grid,order='F') if not np.any(np.mod(microstructure,1) != 0.0): # no float present
if not np.any(np.mod(microstructure.flatten(),1) != 0.0): # no float present
microstructure = microstructure.astype('int') microstructure = microstructure.astype('int')
return Geom(microstructure.reshape(grid),size,origin,homogenization,comments) return Geom(microstructure.reshape(grid,order='F'),size,origin,homogenization,comments)
@staticmethod @staticmethod
@ -352,16 +351,15 @@ class Geom:
""" """
if periodic: if periodic:
weights_p = np.tile(weights,27).flatten(order='F') # Laguerre weights (1,2,3,1,2,3,...,1,2,3) weights_p = np.tile(weights,27) # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
seeds_p = np.vstack((seeds -np.array([size[0],0.,0.]),seeds, seeds +np.array([size[0],0.,0.]))) seeds_p = np.vstack((seeds -np.array([size[0],0.,0.]),seeds, seeds +np.array([size[0],0.,0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.]))) seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]]))) seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]])))
coords = grid_filters.cell_coord0(grid*3,size*3,-size).reshape(-1,3,order='F') coords = grid_filters.cell_coord0(grid*3,size*3,-size).reshape(-1,3)
else: else:
weights_p = weights.flatten() weights_p = weights
seeds_p = seeds seeds_p = seeds
coords = grid_filters.cell_coord0(grid,size).reshape(-1,3,order='F') coords = grid_filters.cell_coord0(grid,size).reshape(-1,3)
pool = multiprocessing.Pool(processes = int(Environment().options['DAMASK_NUM_THREADS'])) pool = multiprocessing.Pool(processes = int(Environment().options['DAMASK_NUM_THREADS']))
result = pool.map_async(partial(Geom._find_closest_seed,seeds_p,weights_p), [coord for coord in coords]) result = pool.map_async(partial(Geom._find_closest_seed,seeds_p,weights_p), [coord for coord in coords])
@ -396,7 +394,7 @@ class Geom:
perform a periodic tessellation. Defaults to True. perform a periodic tessellation. Defaults to True.
""" """
coords = grid_filters.cell_coord0(grid,size).reshape(-1,3,order='F') coords = grid_filters.cell_coord0(grid,size).reshape(-1,3)
KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds) KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds)
devNull,microstructure = KDTree.query(coords) devNull,microstructure = KDTree.query(coords)

3
python/damask/_orientation.py
View File

@ -38,6 +38,9 @@ class Orientation:
else: else:
self.rotation = Rotation.fromQuaternion(rotation) # assume quaternion self.rotation = Rotation.fromQuaternion(rotation) # assume quaternion
if self.rotation.quaternion.shape != (4,):
raise NotImplementedError('Support for multiple rotations missing')
def disorientation(self, def disorientation(self,
other, other,
SST = True, SST = True,

16
python/damask/_result.py
View File

@ -111,7 +111,7 @@ class Result:
select from 'set', 'add', and 'del' select from 'set', 'add', and 'del'
what : str what : str
attribute to change (must be from self.selection) attribute to change (must be from self.selection)
datasets : list of str or Boolean datasets : list of str or bool
name of datasets as list, supports ? and * wildcards. name of datasets as list, supports ? and * wildcards.
True is equivalent to [*], False is equivalent to [] True is equivalent to [*], False is equivalent to []
@ -203,7 +203,7 @@ class Result:
---------- ----------
what : str what : str
attribute to change (must be from self.selection) attribute to change (must be from self.selection)
datasets : list of str or Boolean datasets : list of str or bool
name of datasets as list, supports ? and * wildcards. name of datasets as list, supports ? and * wildcards.
True is equivalent to [*], False is equivalent to [] True is equivalent to [*], False is equivalent to []
@ -219,7 +219,7 @@ class Result:
---------- ----------
what : str what : str
attribute to change (must be from self.selection) attribute to change (must be from self.selection)
datasets : list of str or Boolean datasets : list of str or bool
name of datasets as list, supports ? and * wildcards. name of datasets as list, supports ? and * wildcards.
True is equivalent to [*], False is equivalent to [] True is equivalent to [*], False is equivalent to []
@ -235,7 +235,7 @@ class Result:
---------- ----------
what : str what : str
attribute to change (must be from self.selection) attribute to change (must be from self.selection)
datasets : list of str or Boolean datasets : list of str or bool
name of datasets as list, supports ? and * wildcards. name of datasets as list, supports ? and * wildcards.
True is equivalent to [*], False is equivalent to [] True is equivalent to [*], False is equivalent to []
@ -262,10 +262,10 @@ class Result:
datasets : iterable or str datasets : iterable or str
component : int component : int
homogenization component to consider for constituent data homogenization component to consider for constituent data
tagged : Boolean tagged : bool
tag Table.column name with '#component' tag Table.column name with '#component'
defaults to False defaults to False
split : Boolean split : bool
split Table by increment and return dictionary of Tables split Table by increment and return dictionary of Tables
defaults to True defaults to True
@ -326,7 +326,7 @@ class Result:
Parameters Parameters
---------- ----------
datasets : iterable or str or Boolean datasets : iterable or str or bool
Examples Examples
-------- --------
@ -460,7 +460,7 @@ class Result:
def cell_coordinates(self): def cell_coordinates(self):
"""Return initial coordinates of the cell centers.""" """Return initial coordinates of the cell centers."""
if self.structured: if self.structured:
return grid_filters.cell_coord0(self.grid,self.size,self.origin).reshape(-1,3) return grid_filters.cell_coord0(self.grid,self.size,self.origin).reshape(-1,3,order='F')
else: else:
with h5py.File(self.fname,'r') as f: with h5py.File(self.fname,'r') as f:
return f['geometry/x_c'][()] return f['geometry/x_c'][()]

219
python/damask/_rotation.py
View File

@ -1,6 +1,7 @@
import numpy as np import numpy as np
from ._Lambert import ball_to_cube, cube_to_ball from ._Lambert import ball_to_cube, cube_to_ball
from . import mechanics
_P = -1 _P = -1
@ -61,6 +62,8 @@ class Rotation:
def __repr__(self): def __repr__(self):
"""Orientation displayed as unit quaternion, rotation matrix, and Bunge-Euler angles.""" """Orientation displayed as unit quaternion, rotation matrix, and Bunge-Euler angles."""
if self.quaternion.shape != (4,):
raise NotImplementedError('Support for multiple rotations missing')
return '\n'.join([ return '\n'.join([
'Quaternion: (real={:.3f}, imag=<{:+.3f}, {:+.3f}, {:+.3f}>)'.format(*(self.quaternion)), 'Quaternion: (real={:.3f}, imag=<{:+.3f}, {:+.3f}, {:+.3f}>)'.format(*(self.quaternion)),
'Matrix:\n{}'.format(self.asMatrix()), 'Matrix:\n{}'.format(self.asMatrix()),
@ -83,6 +86,8 @@ class Rotation:
considere rotation of (3,3,3,3)-matrix considere rotation of (3,3,3,3)-matrix
""" """
if self.quaternion.shape != (4,):
raise NotImplementedError('Support for multiple rotations missing')
if isinstance(other, Rotation): # rotate a rotation if isinstance(other, Rotation): # rotate a rotation
self_q = self.quaternion[0] self_q = self.quaternion[0]
self_p = self.quaternion[1:] self_p = self.quaternion[1:]
@ -107,7 +112,7 @@ class Rotation:
elif other.shape == (3,3,): # rotate a single (3x3)-matrix elif other.shape == (3,3,): # rotate a single (3x3)-matrix
return np.dot(self.asMatrix(),np.dot(other,self.asMatrix().T)) return np.dot(self.asMatrix(),np.dot(other,self.asMatrix().T))
elif other.shape == (3,3,3,3,): elif other.shape == (3,3,3,3,):
raise NotImplementedError raise NotImplementedError('Support for rotation of 4th order tensors missing')
else: else:
return NotImplemented return NotImplemented
else: else:
@ -116,7 +121,7 @@ class Rotation:
def inverse(self): def inverse(self):
"""In-place inverse rotation/backward rotation.""" """In-place inverse rotation/backward rotation."""
self.quaternion[1:] *= -1 self.quaternion[...,1:] *= -1
return self return self
def inversed(self): def inversed(self):
@ -125,12 +130,12 @@ class Rotation:
def standardize(self): def standardize(self):
"""In-place quaternion representation with positive q.""" """In-place quaternion representation with positive real part."""
if self.quaternion[0] < 0.0: self.quaternion*=-1 self.quaternion[self.quaternion[...,0] < 0.0] *= -1
return self return self
def standardized(self): def standardized(self):
"""Quaternion representation with positive q.""" """Quaternion representation with positive real part."""
return self.copy().standardize() return self.copy().standardize()
@ -157,15 +162,17 @@ class Rotation:
Rotation from which the average is rotated. Rotation from which the average is rotated.
""" """
if self.quaternion.shape != (4,) or other.quaternion.shape != (4,):
raise NotImplementedError('Support for multiple rotations missing')
return Rotation.fromAverage([self,other]) return Rotation.fromAverage([self,other])
################################################################################################ ################################################################################################
# convert to different orientation representations (numpy arrays) # convert to different orientation representations (numpy arrays)
def asQuaternion(self): def as_quaternion(self):
""" """
Unit quaternion [q, p_1, p_2, p_3] unless quaternion == True: damask.quaternion object. Unit quaternion [q, p_1, p_2, p_3].
Parameters Parameters
---------- ----------
@ -175,7 +182,7 @@ class Rotation:
""" """
return self.quaternion return self.quaternion
def asEulers(self, def as_Eulers(self,
degrees = False): degrees = False):
""" """
Bunge-Euler angles: (φ_1, ϕ, φ_2). Bunge-Euler angles: (φ_1, ϕ, φ_2).
@ -190,7 +197,7 @@ class Rotation:
if degrees: eu = np.degrees(eu) if degrees: eu = np.degrees(eu)
return eu return eu
def asAxisAngle(self, def as_axis_angle(self,
degrees = False, degrees = False,
pair = False): pair = False):
""" """
@ -205,14 +212,14 @@ class Rotation:
""" """
ax = Rotation.qu2ax(self.quaternion) ax = Rotation.qu2ax(self.quaternion)
if degrees: ax[3] = np.degrees(ax[3]) if degrees: ax[...,3] = np.degrees(ax[...,3])
return (ax[:3],ax[3]) if pair else ax return (ax[...,:3],ax[...,3]) if pair else ax
def asMatrix(self): def as_matrix(self):
"""Rotation matrix.""" """Rotation matrix."""
return Rotation.qu2om(self.quaternion) return Rotation.qu2om(self.quaternion)
def asRodrigues(self, def as_Rodrigues(self,
vector = False): vector = False):
""" """
Rodrigues-Frank vector representation [n_1, n_2, n_3, tan(ω/2)] unless vector == True: [n_1, n_2, n_3] * tan(ω/2). Rodrigues-Frank vector representation [n_1, n_2, n_3, tan(ω/2)] unless vector == True: [n_1, n_2, n_3] * tan(ω/2).
@ -224,9 +231,9 @@ class Rotation:
""" """
ro = Rotation.qu2ro(self.quaternion) ro = Rotation.qu2ro(self.quaternion)
return ro[:3]*ro[3] if vector else ro return ro[...,:3]*ro[...,3] if vector else ro
def asHomochoric(self): def as_homochoric(self):
"""Homochoric vector: (h_1, h_2, h_3).""" """Homochoric vector: (h_1, h_2, h_3)."""
return Rotation.qu2ho(self.quaternion) return Rotation.qu2ho(self.quaternion)
@ -234,7 +241,7 @@ class Rotation:
"""Cubochoric vector: (c_1, c_2, c_3).""" """Cubochoric vector: (c_1, c_2, c_3)."""
return Rotation.qu2cu(self.quaternion) return Rotation.qu2cu(self.quaternion)
def asM(self): def M(self): # ToDo not sure about the name: as_M or M? we do not have a from_M
""" """
Intermediate representation supporting quaternion averaging. Intermediate representation supporting quaternion averaging.
@ -244,114 +251,133 @@ class Rotation:
https://doi.org/10.2514/1.28949 https://doi.org/10.2514/1.28949
""" """
return np.outer(self.quaternion,self.quaternion) return np.einsum('...i,...j',self.quaternion,self.quaternion)
# for compatibility (old names do not follow convention)
asM = M
asQuaternion = as_quaternion
asEulers = as_Eulers
asAxisAngle = as_axis_angle
asMatrix = as_matrix
asRodrigues = as_Rodrigues
asHomochoric = as_homochoric
################################################################################################ ################################################################################################
# static constructors. The input data needs to follow the convention, options allow to # Static constructors. The input data needs to follow the conventions, options allow to
# relax these convections # relax the conventions.
@staticmethod @staticmethod
def fromQuaternion(quaternion, def from_quaternion(quaternion,
acceptHomomorph = False, acceptHomomorph = False,
P = -1): P = -1):
qu = quaternion if isinstance(quaternion,np.ndarray) and quaternion.dtype == np.dtype(float) \ qu = np.array(quaternion,dtype=float)
else np.array(quaternion,dtype=float) if qu.shape[:-2:-1] != (4,):
if P > 0: qu[1:4] *= -1 # convert from P=1 to P=-1 raise ValueError('Invalid shape.')
if qu[0] < 0.0:
if P > 0: qu[...,1:4] *= -1 # convert from P=1 to P=-1
if acceptHomomorph: if acceptHomomorph:
qu *= -1. qu[qu[...,0] < 0.0] *= -1
else: else:
raise ValueError('Quaternion has negative first component: {}.'.format(qu[0])) if np.any(qu[...,0] < 0.0):
if not np.isclose(np.linalg.norm(qu), 1.0): raise ValueError('Quaternion with negative first (real) component.')
raise ValueError('Quaternion is not of unit length: {} {} {} {}.'.format(*qu)) if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0)):
raise ValueError('Quaternion is not of unit length.')
return Rotation(qu) return Rotation(qu)
@staticmethod @staticmethod
def fromEulers(eulers, def from_Eulers(eulers,
degrees = False): degrees = False):
eu = eulers if isinstance(eulers, np.ndarray) and eulers.dtype == np.dtype(float) \ eu = np.array(eulers,dtype=float)
else np.array(eulers,dtype=float) if eu.shape[:-2:-1] != (3,):
raise ValueError('Invalid shape.')
eu = np.radians(eu) if degrees else eu eu = np.radians(eu) if degrees else eu
if np.any(eu < 0.0) or np.any(eu > 2.0*np.pi) or eu[1] > np.pi: if np.any(eu < 0.0) or np.any(eu > 2.0*np.pi) or np.any(eu[...,1] > np.pi): # ToDo: No separate check for PHI
raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π]: {} {} {}.'.format(*eu)) raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π].')
return Rotation(Rotation.eu2qu(eu)) return Rotation(Rotation.eu2qu(eu))
@staticmethod @staticmethod
def fromAxisAngle(angleAxis, def from_axis_angle(axis_angle,
degrees = False, degrees = False,
normalise = False, normalise = False,
P = -1): P = -1):
ax = angleAxis if isinstance(angleAxis, np.ndarray) and angleAxis.dtype == np.dtype(float) \ ax = np.array(axis_angle,dtype=float)
else np.array(angleAxis,dtype=float) if ax.shape[:-2:-1] != (4,):
if P > 0: ax[0:3] *= -1 # convert from P=1 to P=-1 raise ValueError('Invalid shape.')
if degrees: ax[ 3] = np.radians(ax[3])
if normalise: ax[0:3] /= np.linalg.norm(ax[0:3]) if P > 0: ax[...,0:3] *= -1 # convert from P=1 to P=-1
if ax[3] < 0.0 or ax[3] > np.pi: if degrees: ax[..., 3] = np.radians(ax[...,3])
raise ValueError('Axis angle rotation angle outside of [0..π]: {}.'.format(ax[3])) if normalise: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1)
if not np.isclose(np.linalg.norm(ax[0:3]), 1.0): if np.any(ax[...,3] < 0.0) or np.any(ax[...,3] > np.pi):
raise ValueError('Axis angle rotation axis is not of unit length: {} {} {}.'.format(*ax[0:3])) raise ValueError('Axis angle rotation angle outside of [0..π].')
if not np.all(np.isclose(np.linalg.norm(ax[...,0:3],axis=-1), 1.0)):
raise ValueError('Axis angle rotation axis is not of unit length.')
return Rotation(Rotation.ax2qu(ax)) return Rotation(Rotation.ax2qu(ax))
@staticmethod @staticmethod
def fromBasis(basis, def from_basis(basis,
orthonormal = True, orthonormal = True,
reciprocal = False, reciprocal = False):
):
om = np.array(basis,dtype=float)
if om.shape[:-3:-1] != (3,3):
raise ValueError('Invalid shape.')
om = basis if isinstance(basis, np.ndarray) else np.array(basis).reshape(3,3)
if reciprocal: if reciprocal:
om = np.linalg.inv(om.T/np.pi) # transform reciprocal basis set om = np.linalg.inv(mechanics.transpose(om)/np.pi) # transform reciprocal basis set
orthonormal = False # contains stretch orthonormal = False # contains stretch
if not orthonormal: if not orthonormal:
(U,S,Vh) = np.linalg.svd(om) # singular value decomposition (U,S,Vh) = np.linalg.svd(om) # singular value decomposition
om = np.dot(U,Vh) om = np.einsum('...ij,...jl->...il',U,Vh)
if not np.isclose(np.linalg.det(om),1.0): if not np.all(np.isclose(np.linalg.det(om),1.0)):
raise ValueError('matrix is not a proper rotation: {}.'.format(om)) raise ValueError('Orientation matrix has determinant ≠ 1.')
if not np.isclose(np.dot(om[0],om[1]), 0.0) \ if not np.all(np.isclose(np.einsum('...i,...i',om[...,0],om[...,1]), 0.0)) \
or not np.isclose(np.dot(om[1],om[2]), 0.0) \ or not np.all(np.isclose(np.einsum('...i,...i',om[...,1],om[...,2]), 0.0)) \
or not np.isclose(np.dot(om[2],om[0]), 0.0): or not np.all(np.isclose(np.einsum('...i,...i',om[...,2],om[...,0]), 0.0)):
raise ValueError('matrix is not orthogonal: {}.'.format(om)) raise ValueError('Orientation matrix is not orthogonal.')
return Rotation(Rotation.om2qu(om)) return Rotation(Rotation.om2qu(om))
@staticmethod @staticmethod
def fromMatrix(om, def from_matrix(om):
):
return Rotation.fromBasis(om) return Rotation.from_basis(om)
@staticmethod @staticmethod
def fromRodrigues(rodrigues, def from_Rodrigues(rodrigues,
normalise = False, normalise = False,
P = -1): P = -1):
ro = rodrigues if isinstance(rodrigues, np.ndarray) and rodrigues.dtype == np.dtype(float) \ ro = np.array(rodrigues,dtype=float)
else np.array(rodrigues,dtype=float) if ro.shape[:-2:-1] != (4,):
if P > 0: ro[0:3] *= -1 # convert from P=1 to P=-1 raise ValueError('Invalid shape.')
if normalise: ro[0:3] /= np.linalg.norm(ro[0:3])
if not np.isclose(np.linalg.norm(ro[0:3]), 1.0): if P > 0: ro[...,0:3] *= -1 # convert from P=1 to P=-1
raise ValueError('Rodrigues rotation axis is not of unit length: {} {} {}.'.format(*ro[0:3])) if normalise: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1)
if ro[3] < 0.0: if np.any(ro[...,3] < 0.0):
raise ValueError('Rodrigues rotation angle not positive: {}.'.format(ro[3])) raise ValueError('Rodrigues vector rotation angle not positive.')
if not np.all(np.isclose(np.linalg.norm(ro[...,0:3],axis=-1), 1.0)):
raise ValueError('Rodrigues vector rotation axis is not of unit length.')
return Rotation(Rotation.ro2qu(ro)) return Rotation(Rotation.ro2qu(ro))
@staticmethod @staticmethod
def fromHomochoric(homochoric, def from_homochoric(homochoric,
P = -1): P = -1):
ho = homochoric if isinstance(homochoric, np.ndarray) and homochoric.dtype == np.dtype(float) \ ho = np.array(homochoric,dtype=float)
else np.array(homochoric,dtype=float) if ho.shape[:-2:-1] != (3,):
raise ValueError('Invalid shape.')
if P > 0: ho *= -1 # convert from P=1 to P=-1 if P > 0: ho *= -1 # convert from P=1 to P=-1
if np.linalg.norm(ho) > (3.*np.pi/4.)**(1./3.)+1e-9: if np.any(np.linalg.norm(ho,axis=-1) > (3.*np.pi/4.)**(1./3.)+1e-9):
raise ValueError('Coordinate outside of the sphere: {} {} {}.'.format(ho)) raise ValueError('Homochoric coordinate outside of the sphere.')
return Rotation(Rotation.ho2qu(ho)) return Rotation(Rotation.ho2qu(ho))
@ -359,11 +385,12 @@ class Rotation:
def fromCubochoric(cubochoric, def fromCubochoric(cubochoric,
P = -1): P = -1):
cu = cubochoric if isinstance(cubochoric, np.ndarray) and cubochoric.dtype == np.dtype(float) \ cu = np.array(cubochoric,dtype=float)
else np.array(cubochoric,dtype=float) if cu.shape[:-2:-1] != (3,):
raise ValueError('Invalid shape.')
if np.abs(np.max(cu))>np.pi**(2./3.) * 0.5+1e-9: if np.abs(np.max(cu))>np.pi**(2./3.) * 0.5+1e-9:
raise ValueError('Coordinate outside of the cube: {} {} {}.'.format(*cu)) raise ValueError('Cubochoric coordinate outside of the cube: {} {} {}.'.format(*cu))
ho = Rotation.cu2ho(cu) ho = Rotation.cu2ho(cu)
if P > 0: ho *= -1 # convert from P=1 to P=-1 if P > 0: ho *= -1 # convert from P=1 to P=-1
@ -403,17 +430,34 @@ class Rotation:
return Rotation.fromQuaternion(np.real(vec.T[eig.argmax()]),acceptHomomorph = True) return Rotation.fromQuaternion(np.real(vec.T[eig.argmax()]),acceptHomomorph = True)
@staticmethod @staticmethod
def fromRandom(): def from_random(shape=None):
if shape is None:
r = np.random.random(3) r = np.random.random(3)
A = np.sqrt(r[2]) elif hasattr(shape, '__iter__'):
B = np.sqrt(1.0-r[2]) r = np.random.random(tuple(shape)+(3,))
return Rotation(np.array([np.cos(2.0*np.pi*r[0])*A, else:
np.sin(2.0*np.pi*r[1])*B, r = np.random.random((shape,3))
np.cos(2.0*np.pi*r[1])*B,
np.sin(2.0*np.pi*r[0])*A])).standardize()
A = np.sqrt(r[...,2])
B = np.sqrt(1.0-r[...,2])
q = np.stack([np.cos(2.0*np.pi*r[...,0])*A,
np.sin(2.0*np.pi*r[...,1])*B,
np.cos(2.0*np.pi*r[...,1])*B,
np.sin(2.0*np.pi*r[...,0])*A],axis=-1)
return Rotation(q.reshape(r.shape[:-1]+(4,)) if shape is not None else q).standardize()
# for compatibility (old names do not follow convention)
fromQuaternion = from_quaternion
fromEulers = from_Eulers
fromAxisAngle = from_axis_angle
fromBasis = from_basis
fromMatrix = from_matrix
fromRodrigues = from_Rodrigues
fromHomochoric = from_homochoric
fromRandom = from_random
#################################################################################################### ####################################################################################################
# Code below available according to the following conditions on https://github.com/MarDiehl/3Drotations # Code below available according to the following conditions on https://github.com/MarDiehl/3Drotations
@ -808,7 +852,6 @@ class Rotation:
c = np.cos(ax[3]*0.5) c = np.cos(ax[3]*0.5)
s = np.sin(ax[3]*0.5) s = np.sin(ax[3]*0.5)
qu = np.array([ c, ax[0]*s, ax[1]*s, ax[2]*s ]) qu = np.array([ c, ax[0]*s, ax[1]*s, ax[2]*s ])
return qu
else: else:
c = np.cos(ax[...,3:4]*.5) c = np.cos(ax[...,3:4]*.5)
s = np.sin(ax[...,3:4]*.5) s = np.sin(ax[...,3:4]*.5)
@ -859,7 +902,7 @@ class Rotation:
# 180 degree case # 180 degree case
ro += [np.inf] if np.isclose(ax[3],np.pi,atol=1.0e-15,rtol=0.0) else \ ro += [np.inf] if np.isclose(ax[3],np.pi,atol=1.0e-15,rtol=0.0) else \
[np.tan(ax[3]*0.5)] [np.tan(ax[3]*0.5)]
return np.array(ro) ro = np.array(ro)
else: else:
ro = np.block([ax[...,:3], ro = np.block([ax[...,:3],
np.where(np.isclose(ax[...,3:4],np.pi,atol=1.e-15,rtol=.0), np.where(np.isclose(ax[...,3:4],np.pi,atol=1.e-15,rtol=.0),
@ -875,7 +918,6 @@ class Rotation:
if len(ax.shape) == 1: if len(ax.shape) == 1:
f = (0.75 * ( ax[3] - np.sin(ax[3]) ))**(1.0/3.0) f = (0.75 * ( ax[3] - np.sin(ax[3]) ))**(1.0/3.0)
ho = ax[0:3] * f ho = ax[0:3] * f
return ho
else: else:
f = (0.75 * ( ax[...,3:4] - np.sin(ax[...,3:4]) ))**(1.0/3.0) f = (0.75 * ( ax[...,3:4] - np.sin(ax[...,3:4]) ))**(1.0/3.0)
ho = ax[...,:3] * f ho = ax[...,:3] * f
@ -936,7 +978,6 @@ class Rotation:
f = np.where(np.isfinite(ro[...,3:4]),2.0*np.arctan(ro[...,3:4]) -np.sin(2.0*np.arctan(ro[...,3:4])),np.pi) f = np.where(np.isfinite(ro[...,3:4]),2.0*np.arctan(ro[...,3:4]) -np.sin(2.0*np.arctan(ro[...,3:4])),np.pi)
ho = np.where(np.broadcast_to(np.sum(ro[...,0:3]**2.0,axis=-1,keepdims=True) < 1.e-6,ro[...,0:3].shape), ho = np.where(np.broadcast_to(np.sum(ro[...,0:3]**2.0,axis=-1,keepdims=True) < 1.e-6,ro[...,0:3].shape),
np.zeros(3), ro[...,0:3]* (0.75*f)**(1.0/3.0)) np.zeros(3), ro[...,0:3]* (0.75*f)**(1.0/3.0))
return ho return ho
@staticmethod @staticmethod
@ -1010,7 +1051,7 @@ class Rotation:
if len(ho.shape) == 1: if len(ho.shape) == 1:
return ball_to_cube(ho) return ball_to_cube(ho)
else: else:
raise NotImplementedError raise NotImplementedError('Support for multiple rotations missing')
#---------- Cubochoric ---------- #---------- Cubochoric ----------
@ -1045,4 +1086,4 @@ class Rotation:
if len(cu.shape) == 1: if len(cu.shape) == 1:
return cube_to_ball(cu) return cube_to_ball(cu)
else: else:
raise NotImplementedError raise NotImplementedError('Support for multiple rotations missing')

126
python/damask/grid_filters.py
View File

@ -1,3 +1,17 @@
"""
Filters for operations on regular grids.
Notes
-----
The grids are defined as (x,y,z,...) where x is fastest and z is slowest.
This convention is consistent with the geom file format.
When converting to/from a plain list (e.g. storage in ASCII table),
the following operations are required for tensorial data:
D3 = D1.reshape(grid+(-1,),order='F').reshape(grid+(3,3))
D1 = D3.reshape(grid+(-1,)).reshape(-1,9,order='F')
"""
from scipy import spatial as _spatial from scipy import spatial as _spatial
import numpy as _np import numpy as _np
@ -7,8 +21,12 @@ def _ks(size,grid,first_order=False):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
grid : numpy.ndarray of shape (3)
number of grid points.
first_order : bool, optional
correction for first order derivatives, defaults to False.
""" """
k_sk = _np.where(_np.arange(grid[0])>grid[0]//2,_np.arange(grid[0])-grid[0],_np.arange(grid[0]))/size[0] k_sk = _np.where(_np.arange(grid[0])>grid[0]//2,_np.arange(grid[0])-grid[0],_np.arange(grid[0]))/size[0]
@ -19,8 +37,7 @@ def _ks(size,grid,first_order=False):
k_si = _np.arange(grid[2]//2+1)/size[2] k_si = _np.arange(grid[2]//2+1)/size[2]
kk, kj, ki = _np.meshgrid(k_sk,k_sj,k_si,indexing = 'ij') return _np.stack(_np.meshgrid(k_sk,k_sj,k_si,indexing = 'ij'), axis=-1)
return _np.concatenate((ki[:,:,:,None],kj[:,:,:,None],kk[:,:,:,None]),axis = 3)
def curl(size,field): def curl(size,field):
@ -29,8 +46,10 @@ def curl(size,field):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
field : numpy.ndarray of shape (:,:,:,3) or (:,:,:,3,3)
periodic field of which the curl is calculated.
""" """
n = _np.prod(field.shape[3:]) n = _np.prod(field.shape[3:])
@ -53,8 +72,10 @@ def divergence(size,field):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
field : numpy.ndarray of shape (:,:,:,3) or (:,:,:,3,3)
periodic field of which the divergence is calculated.
""" """
n = _np.prod(field.shape[3:]) n = _np.prod(field.shape[3:])
@ -69,12 +90,14 @@ def divergence(size,field):
def gradient(size,field): def gradient(size,field):
""" """
Calculate gradient of a vector or scalar field in Fourier space. Calculate gradient of a scalar or vector field in Fourier space.
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
field : numpy.ndarray of shape (:,:,:,1) or (:,:,:,3)
periodic field of which the gradient is calculated.
""" """
n = _np.prod(field.shape[3:]) n = _np.prod(field.shape[3:])
@ -93,9 +116,9 @@ def cell_coord0(grid,size,origin=_np.zeros(3)):
Parameters Parameters
---------- ----------
grid : numpy.ndarray grid : numpy.ndarray of shape (3)
number of grid points. number of grid points.
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
origin : numpy.ndarray, optional origin : numpy.ndarray, optional
physical origin of the periodic field. Defaults to [0.0,0.0,0.0]. physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
@ -103,7 +126,11 @@ def cell_coord0(grid,size,origin=_np.zeros(3)):
""" """
start = origin + size/grid*.5 start = origin + size/grid*.5
end = origin + size - size/grid*.5 end = origin + size - size/grid*.5
return _np.mgrid[start[0]:end[0]:grid[0]*1j,start[1]:end[1]:grid[1]*1j,start[2]:end[2]:grid[2]*1j].T
return _np.stack(_np.meshgrid(_np.linspace(start[0],end[0],grid[0]),
_np.linspace(start[1],end[1],grid[1]),
_np.linspace(start[2],end[2],grid[2]),indexing = 'ij'),
axis = -1)
def cell_displacement_fluct(size,F): def cell_displacement_fluct(size,F):
@ -112,7 +139,7 @@ def cell_displacement_fluct(size,F):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
@ -139,14 +166,14 @@ def cell_displacement_avg(size,F):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
""" """
F_avg = _np.average(F,axis=(0,1,2)) F_avg = _np.average(F,axis=(0,1,2))
return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),cell_coord0(F.shape[:3][::-1],size)) return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),cell_coord0(F.shape[:3],size))
def cell_displacement(size,F): def cell_displacement(size,F):
@ -155,7 +182,7 @@ def cell_displacement(size,F):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
@ -170,25 +197,25 @@ def cell_coord(size,F,origin=_np.zeros(3)):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
origin : numpy.ndarray, optional origin : numpy.ndarray of shape (3), optional
physical origin of the periodic field. Defaults to [0.0,0.0,0.0]. physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
""" """
return cell_coord0(F.shape[:3][::-1],size,origin) + cell_displacement(size,F) return cell_coord0(F.shape[:3],size,origin) + cell_displacement(size,F)
def cell_coord0_gridSizeOrigin(coord0,ordered=True): def cell_coord0_gridSizeOrigin(coord0,ordered=True):
""" """
Return grid 'DNA', i.e. grid, size, and origin from array of cell positions. Return grid 'DNA', i.e. grid, size, and origin from 1D array of cell positions.
Parameters Parameters
---------- ----------
coord0 : numpy.ndarray coord0 : numpy.ndarray of shape (:,3)
array of undeformed cell coordinates. undeformed cell coordinates.
ordered : bool, optional ordered : bool, optional
expect coord0 data to be ordered (x fast, z slow). expect coord0 data to be ordered (x fast, z slow).
@ -211,13 +238,13 @@ def cell_coord0_gridSizeOrigin(coord0,ordered=True):
start = origin + delta*.5 start = origin + delta*.5
end = origin - delta*.5 + size end = origin - delta*.5 + size
if not _np.allclose(coords[0],_np.linspace(start[0],end[0],grid[0])) and \ if not (_np.allclose(coords[0],_np.linspace(start[0],end[0],grid[0])) and \
_np.allclose(coords[1],_np.linspace(start[1],end[1],grid[1])) and \ _np.allclose(coords[1],_np.linspace(start[1],end[1],grid[1])) and \
_np.allclose(coords[2],_np.linspace(start[2],end[2],grid[2])): _np.allclose(coords[2],_np.linspace(start[2],end[2],grid[2]))):
raise ValueError('Regular grid spacing violated.') raise ValueError('Regular grid spacing violated.')
if ordered and not _np.allclose(coord0.reshape(tuple(grid[::-1])+(3,)),cell_coord0(grid,size,origin)): if ordered and not _np.allclose(coord0.reshape(tuple(grid)+(3,),order='F'),cell_coord0(grid,size,origin)):
raise ValueError('Input data is not a regular grid.') raise ValueError('Input data is not ordered (x fast, z slow).')
return (grid,size,origin) return (grid,size,origin)
@ -241,17 +268,18 @@ def node_coord0(grid,size,origin=_np.zeros(3)):
Parameters Parameters
---------- ----------
grid : numpy.ndarray grid : numpy.ndarray of shape (3)
number of grid points. number of grid points.
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
origin : numpy.ndarray, optional origin : numpy.ndarray of shape (3), optional
physical origin of the periodic field. Defaults to [0.0,0.0,0.0]. physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
""" """
return _np.mgrid[origin[0]:size[0]+origin[0]:(grid[0]+1)*1j, return _np.stack(_np.meshgrid(_np.linspace(origin[0],size[0]+origin[0],grid[0]+1),
origin[1]:size[1]+origin[1]:(grid[1]+1)*1j, _np.linspace(origin[1],size[1]+origin[1],grid[1]+1),
origin[2]:size[2]+origin[2]:(grid[2]+1)*1j].T _np.linspace(origin[2],size[2]+origin[2],grid[2]+1),indexing = 'ij'),
axis = -1)
def node_displacement_fluct(size,F): def node_displacement_fluct(size,F):
@ -260,7 +288,7 @@ def node_displacement_fluct(size,F):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
@ -275,14 +303,14 @@ def node_displacement_avg(size,F):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
""" """
F_avg = _np.average(F,axis=(0,1,2)) F_avg = _np.average(F,axis=(0,1,2))
return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),node_coord0(F.shape[:3][::-1],size)) return _np.einsum('ml,ijkl->ijkm',F_avg - _np.eye(3),node_coord0(F.shape[:3],size))
def node_displacement(size,F): def node_displacement(size,F):
@ -291,7 +319,7 @@ def node_displacement(size,F):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
@ -306,15 +334,15 @@ def node_coord(size,F,origin=_np.zeros(3)):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size of the periodic field. physical size of the periodic field.
F : numpy.ndarray F : numpy.ndarray
deformation gradient field. deformation gradient field.
origin : numpy.ndarray, optional origin : numpy.ndarray of shape (3), optional
physical origin of the periodic field. Defaults to [0.0,0.0,0.0]. physical origin of the periodic field. Defaults to [0.0,0.0,0.0].
""" """
return node_coord0(F.shape[:3][::-1],size,origin) + node_displacement(size,F) return node_coord0(F.shape[:3],size,origin) + node_displacement(size,F)
def cell_2_node(cell_data): def cell_2_node(cell_data):
@ -335,14 +363,14 @@ def node_2_cell(node_data):
return c[:-1,:-1,:-1] return c[:-1,:-1,:-1]
def node_coord0_gridSizeOrigin(coord0,ordered=False): def node_coord0_gridSizeOrigin(coord0,ordered=True):
""" """
Return grid 'DNA', i.e. grid, size, and origin from array of nodal positions. Return grid 'DNA', i.e. grid, size, and origin from 1D array of nodal positions.
Parameters Parameters
---------- ----------
coord0 : numpy.ndarray coord0 : numpy.ndarray of shape (:,3)
array of undeformed nodal coordinates. undeformed nodal coordinates.
ordered : bool, optional ordered : bool, optional
expect coord0 data to be ordered (x fast, z slow). expect coord0 data to be ordered (x fast, z slow).
@ -357,13 +385,13 @@ def node_coord0_gridSizeOrigin(coord0,ordered=False):
if (grid+1).prod() != len(coord0): if (grid+1).prod() != len(coord0):
raise ValueError('Data count {} does not match grid {}.'.format(len(coord0),grid)) raise ValueError('Data count {} does not match grid {}.'.format(len(coord0),grid))
if not _np.allclose(coords[0],_np.linspace(mincorner[0],maxcorner[0],grid[0]+1)) and \ if not (_np.allclose(coords[0],_np.linspace(mincorner[0],maxcorner[0],grid[0]+1)) and \
_np.allclose(coords[1],_np.linspace(mincorner[1],maxcorner[1],grid[1]+1)) and \ _np.allclose(coords[1],_np.linspace(mincorner[1],maxcorner[1],grid[1]+1)) and \
_np.allclose(coords[2],_np.linspace(mincorner[2],maxcorner[2],grid[2]+1)): _np.allclose(coords[2],_np.linspace(mincorner[2],maxcorner[2],grid[2]+1))):
raise ValueError('Regular grid spacing violated.') raise ValueError('Regular grid spacing violated.')
if ordered and not _np.allclose(coord0.reshape(tuple((grid+1)[::-1])+(3,)),node_coord0(grid,size,origin)): if ordered and not _np.allclose(coord0.reshape(tuple(grid+1)+(3,),order='F'),node_coord0(grid,size,origin)):
raise ValueError('Input data is not a regular grid.') raise ValueError('Input data is not ordered (x fast, z slow).')
return (grid,size,origin) return (grid,size,origin)
@ -374,15 +402,15 @@ def regrid(size,F,new_grid):
Parameters Parameters
---------- ----------
size : numpy.ndarray size : numpy.ndarray of shape (3)
physical size physical size
F : numpy.ndarray F : numpy.ndarray of shape (:,:,:,3,3)
deformation gradient field deformation gradient field
new_grid : numpy.ndarray new_grid : numpy.ndarray of shape (3)
new grid for undeformed coordinates new grid for undeformed coordinates
""" """
c = cell_coord0(F.shape[:3][::-1],size) \ c = cell_coord0(F.shape[:3],size) \
+ cell_displacement_avg(size,F) \ + cell_displacement_avg(size,F) \
+ cell_displacement_fluct(size,F) + cell_displacement_fluct(size,F)

12
python/damask/mechanics.py
View File

@ -135,16 +135,16 @@ def PK2(P,F):
Parameters Parameters
---------- ----------
P : numpy.ndarray of shape (:,3,3) or (3,3) P : numpy.ndarray of shape (...,3,3) or (3,3)
First Piola-Kirchhoff stress. First Piola-Kirchhoff stress.
F : numpy.ndarray of shape (:,3,3) or (3,3) F : numpy.ndarray of shape (...,3,3) or (3,3)
Deformation gradient. Deformation gradient.
""" """
if _np.shape(F) == _np.shape(P) == (3,3): if _np.shape(F) == _np.shape(P) == (3,3):
S = _np.dot(_np.linalg.inv(F),P) S = _np.dot(_np.linalg.inv(F),P)
else: else:
S = _np.einsum('ijk,ikl->ijl',_np.linalg.inv(F),P) S = _np.einsum('...jk,...kl->...jl',_np.linalg.inv(F),P)
return symmetric(S) return symmetric(S)
@ -241,7 +241,7 @@ def symmetric(T):
Parameters Parameters
---------- ----------
T : numpy.ndarray of shape (:,3,3) or (3,3) T : numpy.ndarray of shape (...,3,3) or (3,3)
Tensor of which the symmetrized values are computed. Tensor of which the symmetrized values are computed.
""" """
@ -254,12 +254,12 @@ def transpose(T):
Parameters Parameters
---------- ----------
T : numpy.ndarray of shape (:,3,3) or (3,3) T : numpy.ndarray of shape (...,3,3) or (3,3)
Tensor of which the transpose is computed. Tensor of which the transpose is computed.
""" """
return T.T if _np.shape(T) == (3,3) else \ return T.T if _np.shape(T) == (3,3) else \
_np.transpose(T,(0,2,1)) _np.swapaxes(T,axis2=-2,axis1=-1)
def _polar_decomposition(T,requested): def _polar_decomposition(T,requested):

24
python/tests/test_Rotation.py
View File

@ -157,6 +157,30 @@ class TestRotation:
print(m,o,rot.asQuaternion()) print(m,o,rot.asQuaternion())
assert ok and o.max() < np.pi**(2./3.)*0.5+1.e-9 assert ok and o.max() < np.pi**(2./3.)*0.5+1.e-9
@pytest.mark.parametrize('function',[Rotation.from_quaternion,
Rotation.from_Eulers,
Rotation.from_axis_angle,
Rotation.from_matrix,
Rotation.from_Rodrigues,
Rotation.from_homochoric])
def test_invalid_shape(self,function):
invalid_shape = np.random.random(np.random.randint(8,32,(3)))
with pytest.raises(ValueError):
function(invalid_shape)
@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_Rodrigues, np.array([1,0,0,-1])),
(Rotation.from_Rodrigues, np.array([1,1,0,1])),
(Rotation.from_homochoric, np.array([2,2,2])) ])
def test_invalid(self,function,invalid):
with pytest.raises(ValueError):
function(invalid)
@pytest.mark.parametrize('conversion',[Rotation.qu2om, @pytest.mark.parametrize('conversion',[Rotation.qu2om,
Rotation.qu2eu, Rotation.qu2eu,
Rotation.qu2ax, Rotation.qu2ax,

47
python/tests/test_grid_filters.py
View File

@ -9,13 +9,13 @@ class TestGridFilters:
size = np.random.random(3) size = np.random.random(3)
grid = np.random.randint(8,32,(3)) grid = np.random.randint(8,32,(3))
coord = grid_filters.cell_coord0(grid,size) coord = grid_filters.cell_coord0(grid,size)
assert np.allclose(coord[0,0,0],size/grid*.5) and coord.shape == tuple(grid[::-1]) + (3,) assert np.allclose(coord[0,0,0],size/grid*.5) and coord.shape == tuple(grid) + (3,)
def test_node_coord0(self): def test_node_coord0(self):
size = np.random.random(3) size = np.random.random(3)
grid = np.random.randint(8,32,(3)) grid = np.random.randint(8,32,(3))
coord = grid_filters.node_coord0(grid,size) coord = grid_filters.node_coord0(grid,size)
assert np.allclose(coord[-1,-1,-1],size) and coord.shape == tuple(grid[::-1]+1) + (3,) assert np.allclose(coord[-1,-1,-1],size) and coord.shape == tuple(grid+1) + (3,)
def test_coord0(self): def test_coord0(self):
size = np.random.random(3) size = np.random.random(3)
@ -31,7 +31,7 @@ class TestGridFilters:
size = np.random.random(3) size = np.random.random(3)
origin = np.random.random(3) origin = np.random.random(3)
coord0 = eval('grid_filters.{}_coord0(grid,size,origin)'.format(mode)) # noqa coord0 = eval('grid_filters.{}_coord0(grid,size,origin)'.format(mode)) # noqa
_grid,_size,_origin = eval('grid_filters.{}_coord0_gridSizeOrigin(coord0.reshape(-1,3))'.format(mode)) _grid,_size,_origin = eval('grid_filters.{}_coord0_gridSizeOrigin(coord0.reshape(-1,3,order="F"))'.format(mode))
assert np.allclose(grid,_grid) and np.allclose(size,_size) and np.allclose(origin,_origin) assert np.allclose(grid,_grid) and np.allclose(size,_size) and np.allclose(origin,_origin)
def test_displacement_fluct_equivalence(self): def test_displacement_fluct_equivalence(self):
@ -57,9 +57,9 @@ class TestGridFilters:
shifted = eval('grid_filters.{}_coord0(grid,size,origin)'.format(mode)) shifted = eval('grid_filters.{}_coord0(grid,size,origin)'.format(mode))
unshifted = eval('grid_filters.{}_coord0(grid,size)'.format(mode)) unshifted = eval('grid_filters.{}_coord0(grid,size)'.format(mode))
if mode == 'cell': if mode == 'cell':
assert np.allclose(shifted,unshifted+np.broadcast_to(origin,tuple(grid[::-1]) +(3,))) assert np.allclose(shifted,unshifted+np.broadcast_to(origin,tuple(grid) +(3,)))
elif mode == 'node': elif mode == 'node':
assert np.allclose(shifted,unshifted+np.broadcast_to(origin,tuple(grid[::-1]+1)+(3,))) assert np.allclose(shifted,unshifted+np.broadcast_to(origin,tuple(grid+1)+(3,)))
@pytest.mark.parametrize('function',[grid_filters.cell_displacement_avg, @pytest.mark.parametrize('function',[grid_filters.cell_displacement_avg,
grid_filters.node_displacement_avg]) grid_filters.node_displacement_avg])
@ -80,8 +80,43 @@ class TestGridFilters:
F = np.broadcast_to(np.random.random((3,3)), tuple(grid)+(3,3)) F = np.broadcast_to(np.random.random((3,3)), tuple(grid)+(3,3))
assert np.allclose(function(size,F),0.0) assert np.allclose(function(size,F),0.0)
@pytest.mark.parametrize('function',[grid_filters.coord0_check,
grid_filters.node_coord0_gridSizeOrigin,
grid_filters.cell_coord0_gridSizeOrigin])
def test_invalid_coordinates(self,function):
invalid_coordinates = np.random.random((np.random.randint(12,52),3))
with pytest.raises(ValueError):
function(invalid_coordinates)
@pytest.mark.parametrize('function',[grid_filters.node_coord0_gridSizeOrigin,
grid_filters.cell_coord0_gridSizeOrigin])
def test_uneven_spaced_coordinates(self,function):
start = np.random.random(3)
end = np.random.random(3)*10. + start
grid = np.random.randint(8,32,(3))
uneven = np.stack(np.meshgrid(np.logspace(start[0],end[0],grid[0]),
np.logspace(start[1],end[1],grid[1]),
np.logspace(start[2],end[2],grid[2]),indexing = 'ij'),
axis = -1).reshape((grid.prod(),3),order='F')
with pytest.raises(ValueError):
function(uneven)
@pytest.mark.parametrize('mode',[True,False])
@pytest.mark.parametrize('function',[grid_filters.node_coord0_gridSizeOrigin,
grid_filters.cell_coord0_gridSizeOrigin])
def test_unordered_coordinates(self,function,mode):
origin = np.random.random(3)
size = np.random.random(3)*10.+origin
grid = np.random.randint(8,32,(3))
unordered = grid_filters.node_coord0(grid,size,origin).reshape(-1,3)
if mode:
with pytest.raises(ValueError):
function(unordered,mode)
else:
function(unordered,mode)
def test_regrid(self): def test_regrid(self):
size = np.random.random(3) size = np.random.random(3)
grid = np.random.randint(8,32,(3)) grid = np.random.randint(8,32,(3))
F = np.broadcast_to(np.eye(3), tuple(grid[::-1])+(3,3)) F = np.broadcast_to(np.eye(3), tuple(grid)+(3,3))
assert all(grid_filters.regrid(size,F,grid) == np.arange(grid.prod())) assert all(grid_filters.regrid(size,F,grid) == np.arange(grid.prod()))

6
src/CPFEM.f90
View File

@ -73,8 +73,7 @@ subroutine CPFEM_initAll(el,ip)
integer(pInt), intent(in) :: el, & !< FE el number integer(pInt), intent(in) :: el, & !< FE el number
ip !< FE integration point number ip !< FE integration point number
!$OMP CRITICAL(init) CPFEM_init_done = .true.
if (.not. CPFEM_init_done) then
call DAMASK_interface_init call DAMASK_interface_init
call prec_init call prec_init
call IO_init call IO_init
@ -92,9 +91,6 @@ subroutine CPFEM_initAll(el,ip)
call crystallite_init call crystallite_init
call homogenization_init call homogenization_init
call CPFEM_init call CPFEM_init
CPFEM_init_done = .true.
endif
!$OMP END CRITICAL(init)
end subroutine CPFEM_initAll end subroutine CPFEM_initAll

3
src/DAMASK_marc.f90
View File

@ -261,11 +261,10 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
endif endif
!$ defaultNumThreadsInt = omp_get_num_threads() ! remember number of threads set by Marc !$ defaultNumThreadsInt = omp_get_num_threads() ! remember number of threads set by Marc
!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution set by DAMASK_NUM_THREADS
if (.not. CPFEM_init_done) call CPFEM_initAll(m(1),nn) if (.not. CPFEM_init_done) call CPFEM_initAll(m(1),nn)
!$ call omp_set_num_threads(DAMASK_NumThreadsInt) ! set number of threads for parallel execution set by DAMASK_NUM_THREADS
computationMode = 0 ! save initialization value, since it does not result in any calculation computationMode = 0 ! save initialization value, since it does not result in any calculation
if (lovl == 4 ) then ! jacobian requested by marc if (lovl == 4 ) then ! jacobian requested by marc
if (timinc < theDelta .and. theInc == inc .and. lastLovl /= lovl) & ! first after cutback if (timinc < theDelta .and. theInc == inc .and. lastLovl /= lovl) & ! first after cutback

74
src/constitutive.f90
View File

@ -327,7 +327,7 @@ module constitutive
constitutive_initialFi, & constitutive_initialFi, &
constitutive_SandItsTangents, & constitutive_SandItsTangents, &
constitutive_collectDotState, & constitutive_collectDotState, &
constitutive_collectDeltaState, & constitutive_deltaState, &
constitutive_results constitutive_results
contains contains
@ -709,12 +709,14 @@ end subroutine constitutive_hooke_SandItsTangents
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the rate of change of microstructure !> @brief contains the constitutive equation for calculating the rate of change of microstructure
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip, el) function constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip, el,phase,of) result(broken)
integer, intent(in) :: & integer, intent(in) :: &
ipc, & !< component-ID of integration point ipc, & !< component-ID of integration point
ip, & !< integration point ip, & !< integration point
el !< element el, & !< element
phase, &
of
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
subdt !< timestep subdt !< timestep
real(pReal), intent(in), dimension(3,3,homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: & real(pReal), intent(in), dimension(3,3,homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: &
@ -730,16 +732,16 @@ subroutine constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip,
ho, & !< homogenization ho, & !< homogenization
tme, & !< thermal member position tme, & !< thermal member position
i, & !< counter in source loop i, & !< counter in source loop
instance, of instance
logical :: broken
ho = material_homogenizationAt(el) ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el) tme = thermalMapping(ho)%p(ip,el)
of = material_phasememberAt(ipc,ip,el) instance = phase_plasticityInstance(phase)
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
Mp = matmul(matmul(transpose(Fi),Fi),S) Mp = matmul(matmul(transpose(Fi),Fi),S)
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el))) plasticityType: select case (phase_plasticity(phase))
case (PLASTICITY_ISOTROPIC_ID) plasticityType case (PLASTICITY_ISOTROPIC_ID) plasticityType
call plastic_isotropic_dotState (Mp,instance,of) call plastic_isotropic_dotState (Mp,instance,of)
@ -760,10 +762,11 @@ subroutine constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip,
call plastic_nonlocal_dotState (Mp,FArray,FpArray,temperature(ho)%p(tme),subdt, & call plastic_nonlocal_dotState (Mp,FArray,FpArray,temperature(ho)%p(tme),subdt, &
instance,of,ip,el) instance,of,ip,el)
end select plasticityType end select plasticityType
broken = any(IEEE_is_NaN(plasticState(phase)%dotState(:,of)))
SourceLoop: do i = 1, phase_Nsources(material_phaseAt(ipc,el)) SourceLoop: do i = 1, phase_Nsources(phase)
sourceType: select case (phase_source(i,material_phaseAt(ipc,el))) sourceType: select case (phase_source(i,phase))
case (SOURCE_damage_anisoBrittle_ID) sourceType case (SOURCE_damage_anisoBrittle_ID) sourceType
call source_damage_anisoBrittle_dotState (S, ipc, ip, el) !< correct stress? call source_damage_anisoBrittle_dotState (S, ipc, ip, el) !< correct stress?
@ -775,25 +778,29 @@ subroutine constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip,
call source_damage_anisoDuctile_dotState ( ipc, ip, el) call source_damage_anisoDuctile_dotState ( ipc, ip, el)
case (SOURCE_thermal_externalheat_ID) sourceType case (SOURCE_thermal_externalheat_ID) sourceType
call source_thermal_externalheat_dotState(material_phaseAt(ipc,el),of) call source_thermal_externalheat_dotState(phase,of)
end select sourceType end select sourceType
broken = broken .or. any(IEEE_is_NaN(sourceState(phase)%p(i)%dotState(:,of)))
enddo SourceLoop enddo SourceLoop
end subroutine constitutive_collectDotState end function constitutive_collectDotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief for constitutive models having an instantaneous change of state !> @brief for constitutive models having an instantaneous change of state
!> will return false if delta state is not needed/supported by the constitutive model !> will return false if delta state is not needed/supported by the constitutive model
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el) function constitutive_deltaState(S, Fe, Fi, ipc, ip, el, phase, of) result(broken)
integer, intent(in) :: & integer, intent(in) :: &
ipc, & !< component-ID of integration point ipc, & !< component-ID of integration point
ip, & !< integration point ip, & !< integration point
el !< element el, & !< element
phase, &
of
real(pReal), intent(in), dimension(3,3) :: & real(pReal), intent(in), dimension(3,3) :: &
S, & !< 2nd Piola Kirchhoff stress S, & !< 2nd Piola Kirchhoff stress
Fe, & !< elastic deformation gradient Fe, & !< elastic deformation gradient
@ -802,35 +809,62 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
Mp Mp
integer :: & integer :: &
i, & i, &
instance, of instance, &
myOffset, &
mySize
logical :: &
broken
Mp = matmul(matmul(transpose(Fi),Fi),S) Mp = matmul(matmul(transpose(Fi),Fi),S)
of = material_phasememberAt(ipc,ip,el) instance = phase_plasticityInstance(phase)
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el))) plasticityType: select case (phase_plasticity(phase))
case (PLASTICITY_KINEHARDENING_ID) plasticityType case (PLASTICITY_KINEHARDENING_ID) plasticityType
call plastic_kinehardening_deltaState(Mp,instance,of) call plastic_kinehardening_deltaState(Mp,instance,of)
broken = any(IEEE_is_NaN(plasticState(phase)%deltaState(:,of)))
case (PLASTICITY_NONLOCAL_ID) plasticityType case (PLASTICITY_NONLOCAL_ID) plasticityType
call plastic_nonlocal_deltaState(Mp,instance,of,ip,el) call plastic_nonlocal_deltaState(Mp,instance,of,ip,el)
broken = any(IEEE_is_NaN(plasticState(phase)%deltaState(:,of)))
case default
broken = .false.
end select plasticityType end select plasticityType
sourceLoop: do i = 1, phase_Nsources(material_phaseAt(ipc,el)) if(.not. broken) then
select case(phase_plasticity(phase))
case (PLASTICITY_NONLOCAL_ID,PLASTICITY_KINEHARDENING_ID)
sourceType: select case (phase_source(i,material_phaseAt(ipc,el))) myOffset = plasticState(phase)%offsetDeltaState
mySize = plasticState(phase)%sizeDeltaState
plasticState(phase)%state(myOffset + 1:myOffset + mySize,of) = &
plasticState(phase)%state(myOffset + 1:myOffset + mySize,of) + plasticState(phase)%deltaState(1:mySize,of)
end select
endif
sourceLoop: do i = 1, phase_Nsources(phase)
sourceType: select case (phase_source(i,phase))
case (SOURCE_damage_isoBrittle_ID) sourceType case (SOURCE_damage_isoBrittle_ID) sourceType
call source_damage_isoBrittle_deltaState (constitutive_homogenizedC(ipc,ip,el), Fe, & call source_damage_isoBrittle_deltaState (constitutive_homogenizedC(ipc,ip,el), Fe, &
ipc, ip, el) ipc, ip, el)
broken = broken .or. any(IEEE_is_NaN(sourceState(phase)%p(i)%deltaState(:,of)))
if(.not. broken) then
myOffset = sourceState(phase)%p(i)%offsetDeltaState
mySize = sourceState(phase)%p(i)%sizeDeltaState
sourceState(phase)%p(i)%state(myOffset + 1: myOffset + mySize,of) = &
sourceState(phase)%p(i)%state(myOffset + 1: myOffset + mySize,of) + sourceState(phase)%p(i)%deltaState(1:mySize,of)
endif
end select sourceType end select sourceType
enddo SourceLoop enddo SourceLoop
end subroutine constitutive_collectDeltaState end function constitutive_deltaState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

2
src/constitutive_plastic_disloUCLA.f90
View File

@ -209,7 +209,7 @@ module subroutine plastic_disloUCLA_init
sizeDotState = size(['rho_mob ','rho_dip ','gamma_sl']) * prm%sum_N_sl sizeDotState = size(['rho_mob ','rho_dip ','gamma_sl']) * prm%sum_N_sl
sizeState = sizeDotState sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0) call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization

2
src/constitutive_plastic_dislotwin.f90
View File

@ -399,7 +399,7 @@ module subroutine plastic_dislotwin_init
+ size(['f_tr']) * prm%sum_N_tr + size(['f_tr']) * prm%sum_N_tr
sizeState = sizeDotState sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0) call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! locally defined state aliases and initialization of state0 and atol ! locally defined state aliases and initialization of state0 and atol

2
src/constitutive_plastic_isotropic.f90
View File

@ -117,7 +117,7 @@ module subroutine plastic_isotropic_init
sizeDotState = size(['xi ','accumulated_shear']) sizeDotState = size(['xi ','accumulated_shear'])
sizeState = sizeDotState sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0) call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization

2
src/constitutive_plastic_kinehardening.f90
View File

@ -164,7 +164,7 @@ module subroutine plastic_kinehardening_init
sizeDeltaState = size(['sense ', 'chi0 ', 'gamma0' ]) * prm%sum_N_sl sizeDeltaState = size(['sense ', 'chi0 ', 'gamma0' ]) * prm%sum_N_sl
sizeState = sizeDotState + sizeDeltaState sizeState = sizeDotState + sizeDeltaState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,sizeDeltaState) call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,sizeDeltaState)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization

2
src/constitutive_plastic_none.f90
View File

@ -29,7 +29,7 @@ module subroutine plastic_none_init
if (phase_plasticity(p) /= PLASTICITY_NONE_ID) cycle if (phase_plasticity(p) /= PLASTICITY_NONE_ID) cycle
NipcMyPhase = count(material_phaseAt == p) * discretization_nIP NipcMyPhase = count(material_phaseAt == p) * discretization_nIP
call material_allocatePlasticState(p,NipcMyPhase,0,0,0) call material_allocateState(plasticState(p),NipcMyPhase,0,0,0)
enddo enddo

5
src/constitutive_plastic_nonlocal.f90
View File

@ -320,6 +320,7 @@ module subroutine plastic_nonlocal_init
prm%fEdgeMultiplication = config%getFloat('edgemultiplication') prm%fEdgeMultiplication = config%getFloat('edgemultiplication')
prm%shortRangeStressCorrection = config%keyExists('/shortrangestresscorrection/') prm%shortRangeStressCorrection = config%keyExists('/shortrangestresscorrection/')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! sanity checks ! sanity checks
if (any(prm%burgers < 0.0_pReal)) extmsg = trim(extmsg)//' burgers' if (any(prm%burgers < 0.0_pReal)) extmsg = trim(extmsg)//' burgers'
@ -384,9 +385,9 @@ module subroutine plastic_nonlocal_init
'maxDipoleHeightEdge ','maxDipoleHeightScrew' ]) * prm%sum_N_sl !< other dependent state variables that are not updated by microstructure 'maxDipoleHeightEdge ','maxDipoleHeightScrew' ]) * prm%sum_N_sl !< other dependent state variables that are not updated by microstructure
sizeDeltaState = sizeDotState sizeDeltaState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,sizeDeltaState) call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,sizeDeltaState)
plasticState(p)%nonlocal = .true. plasticState(p)%nonlocal = config%KeyExists('/nonlocal/')
plasticState(p)%offsetDeltaState = 0 ! ToDo: state structure does not follow convention plasticState(p)%offsetDeltaState = 0 ! ToDo: state structure does not follow convention
st0%rho => plasticState(p)%state0 (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:) st0%rho => plasticState(p)%state0 (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:)

2
src/constitutive_plastic_phenopowerlaw.f90
View File

@ -213,7 +213,7 @@ module subroutine plastic_phenopowerlaw_init
+ size(['xi_tw ','gamma_tw']) * prm%sum_N_tw + size(['xi_tw ','gamma_tw']) * prm%sum_N_tw
sizeState = sizeDotState sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0) call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! state aliases and initialization ! state aliases and initialization

662
src/crystallite.f90
View File

File diff suppressed because it is too large Load Diff

66
src/material.f90
View File

@ -11,7 +11,6 @@ module material
use results use results
use IO use IO
use debug use debug
use numerics
use rotations use rotations
use discretization use discretization
@ -174,8 +173,7 @@ module material
public :: & public :: &
material_init, & material_init, &
material_allocatePlasticState, & material_allocateState, &
material_allocateSourceState, &
ELASTICITY_HOOKE_ID ,& ELASTICITY_HOOKE_ID ,&
PLASTICITY_NONE_ID, & PLASTICITY_NONE_ID, &
PLASTICITY_ISOTROPIC_ID, & PLASTICITY_ISOTROPIC_ID, &
@ -700,63 +698,35 @@ end subroutine material_parseTexture
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates the plastic state of a phase !> @brief Allocate the components of the state structure for a given phase
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine material_allocatePlasticState(phase,NipcMyPhase,& subroutine material_allocateState(state, &
sizeState,sizeDotState,sizeDeltaState) NipcMyPhase,sizeState,sizeDotState,sizeDeltaState)
class(tState), intent(out) :: &
state
integer, intent(in) :: & integer, intent(in) :: &
phase, &
NipcMyPhase, & NipcMyPhase, &
sizeState, & sizeState, &
sizeDotState, & sizeDotState, &
sizeDeltaState sizeDeltaState
plasticState(phase)%sizeState = sizeState state%sizeState = sizeState
plasticState(phase)%sizeDotState = sizeDotState state%sizeDotState = sizeDotState
plasticState(phase)%sizeDeltaState = sizeDeltaState state%sizeDeltaState = sizeDeltaState
plasticState(phase)%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition state%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition
allocate(plasticState(phase)%atol (sizeState), source=0.0_pReal) allocate(state%atol (sizeState), source=0.0_pReal)
allocate(plasticState(phase)%state0 (sizeState,NipcMyPhase), source=0.0_pReal) allocate(state%state0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%partionedState0 (sizeState,NipcMyPhase), source=0.0_pReal) allocate(state%partionedState0(sizeState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%subState0 (sizeState,NipcMyPhase), source=0.0_pReal) allocate(state%subState0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%state (sizeState,NipcMyPhase), source=0.0_pReal) allocate(state%state (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%dotState (sizeDotState,NipcMyPhase),source=0.0_pReal) allocate(state%dotState (sizeDotState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%deltaState (sizeDeltaState,NipcMyPhase),source=0.0_pReal) allocate(state%deltaState(sizeDeltaState,NipcMyPhase), source=0.0_pReal)
end subroutine material_allocatePlasticState end subroutine material_allocateState
!--------------------------------------------------------------------------------------------------
!> @brief allocates the source state of a phase
!--------------------------------------------------------------------------------------------------
subroutine material_allocateSourceState(phase,of,NipcMyPhase,&
sizeState,sizeDotState,sizeDeltaState)
integer, intent(in) :: &
phase, &
of, &
NipcMyPhase, &
sizeState, sizeDotState,sizeDeltaState
sourceState(phase)%p(of)%sizeState = sizeState
sourceState(phase)%p(of)%sizeDotState = sizeDotState
sourceState(phase)%p(of)%sizeDeltaState = sizeDeltaState
sourceState(phase)%p(of)%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition
allocate(sourceState(phase)%p(of)%atol (sizeState), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%state0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%partionedState0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%subState0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%state (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(sourceState(phase)%p(of)%dotState (sizeDotState,NipcMyPhase),source=0.0_pReal)
allocate(sourceState(phase)%p(of)%deltaState (sizeDeltaState,NipcMyPhase),source=0.0_pReal)
end subroutine material_allocateSourceState
end module material end module material

23
src/numerics.f90
View File

@ -20,8 +20,7 @@ module numerics
iJacoStiffness = 1, & !< frequency of stiffness update iJacoStiffness = 1, & !< frequency of stiffness update
randomSeed = 0, & !< fixed seeding for pseudo-random number generator, Default 0: use random seed randomSeed = 0, & !< fixed seeding for pseudo-random number generator, Default 0: use random seed
worldrank = 0, & !< MPI worldrank (/=0 for MPI simulations only) worldrank = 0, & !< MPI worldrank (/=0 for MPI simulations only)
worldsize = 1, & !< MPI worldsize (/=1 for MPI simulations only) worldsize = 1 !< MPI worldsize (/=1 for MPI simulations only)
numerics_integrator = 1 !< method used for state integration Default 1: fix-point iteration
integer(4), protected, public :: & integer(4), protected, public :: &
DAMASK_NumThreadsInt = 0 !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive DAMASK_NumThreadsInt = 0 !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive
real(pReal), protected, public :: & real(pReal), protected, public :: &
@ -134,8 +133,6 @@ subroutine numerics_init
defgradTolerance = IO_floatValue(line,chunkPos,2) defgradTolerance = IO_floatValue(line,chunkPos,2)
case ('ijacostiffness') case ('ijacostiffness')
iJacoStiffness = IO_intValue(line,chunkPos,2) iJacoStiffness = IO_intValue(line,chunkPos,2)
case ('integrator')
numerics_integrator = IO_intValue(line,chunkPos,2)
case ('usepingpong') case ('usepingpong')
usepingpong = IO_intValue(line,chunkPos,2) > 0 usepingpong = IO_intValue(line,chunkPos,2) > 0
case ('unitlength') case ('unitlength')
@ -176,6 +173,11 @@ subroutine numerics_init
case ('maxstaggerediter') case ('maxstaggerediter')
stagItMax = IO_intValue(line,chunkPos,2) stagItMax = IO_intValue(line,chunkPos,2)
#ifdef PETSC
case ('petsc_options')
petsc_options = trim(line(chunkPos(4):))
#endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! spectral parameters ! spectral parameters
#ifdef Grid #ifdef Grid
@ -187,8 +189,6 @@ subroutine numerics_init
err_stress_tolrel = IO_floatValue(line,chunkPos,2) err_stress_tolrel = IO_floatValue(line,chunkPos,2)
case ('err_stress_tolabs') case ('err_stress_tolabs')
err_stress_tolabs = IO_floatValue(line,chunkPos,2) err_stress_tolabs = IO_floatValue(line,chunkPos,2)
case ('petsc_options')
petsc_options = trim(line(chunkPos(4):))
case ('err_curl_tolabs') case ('err_curl_tolabs')
err_curl_tolAbs = IO_floatValue(line,chunkPos,2) err_curl_tolAbs = IO_floatValue(line,chunkPos,2)
case ('err_curl_tolrel') case ('err_curl_tolrel')
@ -206,8 +206,6 @@ subroutine numerics_init
integrationorder = IO_intValue(line,chunkPos,2) integrationorder = IO_intValue(line,chunkPos,2)
case ('structorder') case ('structorder')
structorder = IO_intValue(line,chunkPos,2) structorder = IO_intValue(line,chunkPos,2)
case ('petsc_options')
petsc_options = trim(line(chunkPos(4):))
case ('bbarstabilisation') case ('bbarstabilisation')
BBarStabilisation = IO_intValue(line,chunkPos,2) > 0 BBarStabilisation = IO_intValue(line,chunkPos,2) > 0
#endif #endif
@ -223,7 +221,6 @@ subroutine numerics_init
! writing parameters to output ! writing parameters to output
write(6,'(a24,1x,es8.1)') ' defgradTolerance: ',defgradTolerance write(6,'(a24,1x,es8.1)') ' defgradTolerance: ',defgradTolerance
write(6,'(a24,1x,i8)') ' iJacoStiffness: ',iJacoStiffness write(6,'(a24,1x,i8)') ' iJacoStiffness: ',iJacoStiffness
write(6,'(a24,1x,i8)') ' integrator: ',numerics_integrator
write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong
write(6,'(a24,1x,es8.1,/)')' unitlength: ',numerics_unitlength write(6,'(a24,1x,es8.1,/)')' unitlength: ',numerics_unitlength
@ -266,7 +263,6 @@ subroutine numerics_init
write(6,'(a24,1x,es8.1)') ' err_curl_tolRel: ',err_curl_tolRel write(6,'(a24,1x,es8.1)') ' err_curl_tolRel: ',err_curl_tolRel
write(6,'(a24,1x,es8.1)') ' polarAlpha: ',polarAlpha write(6,'(a24,1x,es8.1)') ' polarAlpha: ',polarAlpha
write(6,'(a24,1x,es8.1)') ' polarBeta: ',polarBeta write(6,'(a24,1x,es8.1)') ' polarBeta: ',polarBeta
write(6,'(a24,1x,a)') ' PETSc_options: ',trim(petsc_options)
#endif #endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -274,16 +270,17 @@ subroutine numerics_init
#ifdef FEM #ifdef FEM
write(6,'(a24,1x,i8)') ' integrationOrder: ',integrationOrder write(6,'(a24,1x,i8)') ' integrationOrder: ',integrationOrder
write(6,'(a24,1x,i8)') ' structOrder: ',structOrder write(6,'(a24,1x,i8)') ' structOrder: ',structOrder
write(6,'(a24,1x,a)') ' PETSc_options: ',trim(petsc_options)
write(6,'(a24,1x,L8)') ' B-Bar stabilisation: ',BBarStabilisation write(6,'(a24,1x,L8)') ' B-Bar stabilisation: ',BBarStabilisation
#endif #endif
#ifdef PETSC
write(6,'(a24,1x,a)') ' PETSc_options: ',trim(petsc_options)
#endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! sanity checks ! sanity checks
if (defgradTolerance <= 0.0_pReal) call IO_error(301,ext_msg='defgradTolerance') if (defgradTolerance <= 0.0_pReal) call IO_error(301,ext_msg='defgradTolerance')
if (iJacoStiffness < 1) call IO_error(301,ext_msg='iJacoStiffness') if (iJacoStiffness < 1) call IO_error(301,ext_msg='iJacoStiffness')
if (numerics_integrator <= 0 .or. numerics_integrator >= 6) &
call IO_error(301,ext_msg='integrator')
if (numerics_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength') if (numerics_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength')
if (residualStiffness < 0.0_pReal) call IO_error(301,ext_msg='residualStiffness') if (residualStiffness < 0.0_pReal) call IO_error(301,ext_msg='residualStiffness')
if (itmax <= 1) call IO_error(301,ext_msg='itmax') if (itmax <= 1) call IO_error(301,ext_msg='itmax')

3
src/prec.f90
View File

@ -53,8 +53,7 @@ module prec
logical :: & logical :: &
nonlocal = .false. nonlocal = .false.
real(pReal), pointer, dimension(:,:) :: & real(pReal), pointer, dimension(:,:) :: &
slipRate, & !< slip rate slipRate !< slip rate
accumulatedSlip !< accumulated plastic slip
end type end type
type :: tSourceState type :: tSourceState

2
src/source_damage_anisoBrittle.f90
View File

@ -107,7 +107,7 @@ subroutine source_damage_anisoBrittle_init
if (any(prm%critDisp < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_critDisp' if (any(prm%critDisp < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_critDisp'
NipcMyPhase = count(material_phaseAt==p) * discretization_nIP NipcMyPhase = count(material_phaseAt==p) * discretization_nIP
call material_allocateSourceState(p,sourceOffset,NipcMyPhase,1,1,0) call material_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
sourceState(p)%p(sourceOffset)%atol = config%getFloat('anisobrittle_atol',defaultVal=1.0e-3_pReal) sourceState(p)%p(sourceOffset)%atol = config%getFloat('anisobrittle_atol',defaultVal=1.0e-3_pReal)
if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_atol' if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_atol'

2
src/source_damage_anisoDuctile.f90
View File

@ -89,7 +89,7 @@ subroutine source_damage_anisoDuctile_init
if (any(prm%critPlasticStrain < 0.0_pReal)) extmsg = trim(extmsg)//' anisoductile_criticalplasticstrain' if (any(prm%critPlasticStrain < 0.0_pReal)) extmsg = trim(extmsg)//' anisoductile_criticalplasticstrain'
NipcMyPhase=count(material_phaseAt==p) * discretization_nIP NipcMyPhase=count(material_phaseAt==p) * discretization_nIP
call material_allocateSourceState(p,sourceOffset,NipcMyPhase,1,1,0) call material_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
sourceState(p)%p(sourceOffset)%atol = config%getFloat('anisoductile_atol',defaultVal=1.0e-3_pReal) sourceState(p)%p(sourceOffset)%atol = config%getFloat('anisoductile_atol',defaultVal=1.0e-3_pReal)
if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisoductile_atol' if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisoductile_atol'

2
src/source_damage_isoBrittle.f90
View File

@ -83,7 +83,7 @@ subroutine source_damage_isoBrittle_init
if (prm%critStrainEnergy <= 0.0_pReal) extmsg = trim(extmsg)//' isobrittle_criticalstrainenergy' if (prm%critStrainEnergy <= 0.0_pReal) extmsg = trim(extmsg)//' isobrittle_criticalstrainenergy'
NipcMyPhase = count(material_phaseAt==p) * discretization_nIP NipcMyPhase = count(material_phaseAt==p) * discretization_nIP
call material_allocateSourceState(p,sourceOffset,NipcMyPhase,1,1,1) call material_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,1)
sourceState(p)%p(sourceOffset)%atol = config%getFloat('isobrittle_atol',defaultVal=1.0e-3_pReal) sourceState(p)%p(sourceOffset)%atol = config%getFloat('isobrittle_atol',defaultVal=1.0e-3_pReal)
if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol' if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol'

2
src/source_damage_isoDuctile.f90
View File

@ -82,7 +82,7 @@ subroutine source_damage_isoDuctile_init
if (prm%critPlasticStrain <= 0.0_pReal) extmsg = trim(extmsg)//' isoductile_criticalplasticstrain' if (prm%critPlasticStrain <= 0.0_pReal) extmsg = trim(extmsg)//' isoductile_criticalplasticstrain'
NipcMyPhase=count(material_phaseAt==p) * discretization_nIP NipcMyPhase=count(material_phaseAt==p) * discretization_nIP
call material_allocateSourceState(p,sourceOffset,NipcMyPhase,1,1,0) call material_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
sourceState(p)%p(sourceOffset)%atol = config%getFloat('isoductile_atol',defaultVal=1.0e-3_pReal) sourceState(p)%p(sourceOffset)%atol = config%getFloat('isoductile_atol',defaultVal=1.0e-3_pReal)
if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol' if(any(sourceState(p)%p(sourceOffset)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol'

2
src/source_thermal_dissipation.f90
View File

@ -67,7 +67,7 @@ subroutine source_thermal_dissipation_init
prm%kappa = config%getFloat('dissipation_coldworkcoeff') prm%kappa = config%getFloat('dissipation_coldworkcoeff')
NipcMyPhase = count(material_phaseAt==p) * discretization_nIP NipcMyPhase = count(material_phaseAt==p) * discretization_nIP
call material_allocateSourceState(p,sourceOffset,NipcMyPhase,0,0,0) call material_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,0,0,0)
end associate end associate
enddo enddo

2
src/source_thermal_externalheat.f90
View File

@ -74,7 +74,7 @@ subroutine source_thermal_externalheat_init
prm%heat_rate = config%getFloats('externalheat_rate',requiredSize = size(prm%time)) prm%heat_rate = config%getFloats('externalheat_rate',requiredSize = size(prm%time))
NipcMyPhase = count(material_phaseAt==p) * discretization_nIP NipcMyPhase = count(material_phaseAt==p) * discretization_nIP
call material_allocateSourceState(p,sourceOffset,NipcMyPhase,1,1,0) call material_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
end associate end associate
enddo enddo