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DAMASK_EICMD
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Merge branch 'development' into docstring-sphinx-adjustments

This commit is contained in:
Martin Diehl 2020-05-13 10:38:45 +02:00
parent 93c75cada3 45e608e71b
commit 6f3b526811
78 changed files with 3587 additions and 3004 deletions
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1
.gitlab-ci.yml
View File

@ -203,7 +203,6 @@ Post_OrientationConversion:
stage: postprocessing
script:
- OrientationConversion/test.py
- OrientationConversion/test2.py
except:
- master
- release

2
PRIVATE

@ -1 +1 @@
Subproject commit 62bd5ede5260cd4e0e3d1c3930c474c1e045aeef
Subproject commit c595994cd8880acadf50b5dedb79156d04d35b91

2
VERSION
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@ -1 +1 @@
v2.0.3-2243-gbb03483b
v2.0.3-2464-g90f93d23

6
installation/symlink_Processing.py
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@ -16,10 +16,6 @@ if not os.path.isdir(binDir):
#define ToDo list
processing_subDirs = ['pre',
'post',
'misc',
]
processing_extensions = ['.py',
'.sh',
]
sys.stdout.write('\nsymbolic linking...\n')
@ -31,7 +27,7 @@ for subDir in processing_subDirs:
for theFile in os.listdir(theDir):
theName,theExt = os.path.splitext(theFile)
if theExt in processing_extensions: # only consider files with proper extensions
if theExt in ['.py']:
src = os.path.abspath(os.path.join(theDir,theFile))
sym_link = os.path.abspath(os.path.join(binDir,theName))

30
processing/misc/ang_toTable.py
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@ -1,30 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [angfile[s]]', description = """
Convert TSL/EDAX *.ang file to ASCIItable
""", version = scriptID)
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ang(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.to_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'.txt')

2
processing/post/DADF5_postResults.py
View File

@ -33,7 +33,7 @@ for filename in options.filenames:
results = damask.Result(filename)
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 = 5 # hack to keep test intact

49
processing/post/addCauchy.py
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@ -1,49 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column containing Cauchy stress based on deformation gradient and first Piola--Kirchhoff stress.
""", version = scriptID)
parser.add_option('-f','--defgrad',
dest = 'defgrad',
type = 'string', metavar = 'string',
help = 'heading of columns containing deformation gradient [%default]')
parser.add_option('-p','--stress',
dest = 'stress',
type = 'string', metavar = 'string',
help = 'heading of columns containing first Piola--Kirchhoff stress [%default]')
parser.set_defaults(defgrad = 'f',
stress = 'p',
)
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.add('Cauchy',
damask.mechanics.Cauchy(table.get(options.stress ).reshape(-1,3,3),
table.get(options.defgrad).reshape(-1,3,3)).reshape(-1,9),
scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

55
processing/post/addCompatibilityMismatch.py
View File

@ -17,7 +17,7 @@ def volTetrahedron(coords):
"""
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
given, they must be an array of length 6. If both are given, the sides
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.
"""
coords = np.empty([8,3])
vMismatch = np.empty(grid[::-1])
volInitial = size.prod()/grid.prod()
vMismatch = np.empty(F.shape[:3])
#--------------------------------------------------------------------------------------------------
# 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 i in range(grid[0]):
for i in range(grid[2]):
coords[0,0:3] = nodes[k, j, i ,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]
@ -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[0,0:3]]))) \
/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):
@ -103,35 +101,34 @@ def shapeMismatch(size,F,nodes,centres):
the corners of reconstructed (combatible) volume element and the vectors calculated by deforming
the initial volume element with the current deformation gradient.
"""
coordsInitial = np.empty([8,3])
sMismatch = np.empty(grid[::-1])
sMismatch = np.empty(F.shape[:3])
#--------------------------------------------------------------------------------------------------
# initial positions
coordsInitial[0,0:3] = [-size[0]/grid[0],-size[1]/grid[1],-size[2]/grid[2]]
coordsInitial[1,0:3] = [+size[0]/grid[0],-size[1]/grid[1],-size[2]/grid[2]]
coordsInitial[2,0:3] = [+size[0]/grid[0],+size[1]/grid[1],-size[2]/grid[2]]
coordsInitial[3,0:3] = [-size[0]/grid[0],+size[1]/grid[1],-size[2]/grid[2]]
coordsInitial[4,0:3] = [-size[0]/grid[0],-size[1]/grid[1],+size[2]/grid[2]]
coordsInitial[5,0:3] = [+size[0]/grid[0],-size[1]/grid[1],+size[2]/grid[2]]
coordsInitial[6,0:3] = [+size[0]/grid[0],+size[1]/grid[1],+size[2]/grid[2]]
coordsInitial[7,0:3] = [-size[0]/grid[0],+size[1]/grid[1],+size[2]/grid[2]]
coordsInitial = coordsInitial/2.0
delta = size/grid*.5
coordsInitial = np.vstack((delta * np.array((-1,-1,-1)),
delta * np.array((+1,-1,-1)),
delta * np.array((+1,+1,-1)),
delta * np.array((-1,+1,-1)),
delta * np.array((-1,-1,+1)),
delta * np.array((+1,-1,+1)),
delta * np.array((+1,+1,+1)),
delta * np.array((-1,+1,+1))))
#--------------------------------------------------------------------------------------------------
# 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 i in range(grid[0]):
for i in range(grid[2]):
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+1,0:3] - 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, i ,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+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+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+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
@ -178,20 +175,20 @@ for name in filenames:
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))
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)
if options.shape:
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),
shapeMismatch.reshape(-1,1),
shapeMismatch.reshape(-1,1,order='F'),
scriptID+' '+' '.join(sys.argv[1:]))
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),
volumeMismatch.reshape(-1,1),
volumeMismatch.reshape(-1,1,order='F'),
scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

5
processing/post/addCurl.py
View File

@ -49,9 +49,10 @@ for name in filenames:
for label in options.labels:
field = table.get(label)
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),
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:]))
table.to_ASCII(sys.stdout if name is None else name)

45
processing/post/addDeterminant.py
View File

@ -1,45 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add column(s) containing determinant of requested tensor column(s).
""", version = scriptID)
parser.add_option('-t','--tensor',
dest = 'tensor',
action = 'extend', metavar = '<string LIST>',
help = 'heading of columns containing tensor field values')
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if options.tensor is None:
parser.error('no data column specified.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for tensor in options.tensor:
table.add('det({})'.format(tensor),
np.linalg.det(table.get(tensor).reshape(-1,3,3)),
scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

51
processing/post/addDeviator.py
View File

@ -1,51 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(2)]', description = """
Add column(s) containing deviator of requested tensor column(s).
""", version = scriptID)
parser.add_option('-t','--tensor',
dest = 'tensor',
action = 'extend', metavar='<string LIST>',
help = 'heading of columns containing tensor field values')
parser.add_option('-s','--spherical',
dest = 'spherical',
action = 'store_true',
help = 'report spherical part of tensor (hydrostatic component, pressure)')
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if options.tensor is None:
parser.error('no data column specified...')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for tensor in options.tensor:
table.add('dev({})'.format(tensor),
damask.mechanics.deviatoric_part(table.get(tensor).reshape(-1,3,3)).reshape(-1,9),
scriptID+' '+' '.join(sys.argv[1:]))
if options.spherical:
table.add('sph({})'.format(tensor),
damask.mechanics.spherical_part(table.get(tensor).reshape(-1,3,3)),
scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

14
processing/post/addDisplacement.py
View File

@ -5,8 +5,6 @@ import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
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)
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:
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,)})
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:]))
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:]))
table.to_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'_nodal.txt')
else:
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:]))
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:]))
table.to_ASCII(sys.stdout if name is None else name)

5
processing/post/addDivergence.py
View File

@ -49,9 +49,10 @@ for name in filenames:
for label in options.labels:
field = table.get(label)
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),
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:]))
table.to_ASCII(sys.stdout if name is None else name)

5
processing/post/addGradient.py
View File

@ -49,9 +49,10 @@ for name in filenames:
for label in options.labels:
field = table.get(label)
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),
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:]))
table.to_ASCII(sys.stdout if name is None else name)

41
processing/post/addInfo.py
View File

@ -1,41 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add info lines to ASCIItable header.
""", version = scriptID)
parser.add_option('-i',
'--info',
dest = 'info', action = 'extend', metavar = '<string LIST>',
help = 'items to add')
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if options.info is None:
parser.error('no info specified.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.comments += options.info
table.to_ASCII(sys.stdout if name is None else name)

56
processing/post/addMises.py
View File

@ -1,56 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add vonMises equivalent values for symmetric part of requested strains and/or stresses.
""", version = scriptID)
parser.add_option('-e','--strain',
dest = 'strain',
action = 'extend', metavar = '<string LIST>',
help = 'heading(s) of columns containing strain tensors')
parser.add_option('-s','--stress',
dest = 'stress',
action = 'extend', metavar = '<string LIST>',
help = 'heading(s) of columns containing stress tensors')
parser.set_defaults(strain = [],
stress = [],
)
(options,filenames) = parser.parse_args()
if options.stress is [] and options.strain is []:
parser.error('no data column specified...')
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for strain in options.strain:
table.add('Mises({})'.format(strain),
damask.mechanics.Mises_strain(damask.mechanics.symmetric(table.get(strain).reshape(-1,3,3))),
scriptID+' '+' '.join(sys.argv[1:]))
for stress in options.stress:
table.add('Mises({})'.format(stress),
damask.mechanics.Mises_stress(damask.mechanics.symmetric(table.get(stress).reshape(-1,3,3))),
scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

2
processing/post/addOrientations.py
View File

@ -172,7 +172,7 @@ for name in filenames:
elif inputtype == 'matrix':
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':
M = np.array(list(map(float,table.data[column[0]:column[0]+3] + \

2
processing/post/addSchmidfactors.py
View File

@ -214,7 +214,7 @@ for name in filenames:
outputAlive = True
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) \
* np.sum(slip_normal * (o * normal),axis=1)))

44
processing/post/addTable.py
View File

@ -1,44 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Append data of ASCIItable(s) column-wise.
""", version = scriptID)
parser.add_option('-a', '--add','--table',
dest = 'table',
action = 'extend', metavar = '<string LIST>',
help = 'tables to add')
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if options.table is None:
parser.error('no table specified.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for addTable in options.table:
table2 = damask.Table.from_ASCII(addTable)
table2.data = table2.data[:table.data.shape[0]]
table.join(table2)
table.to_ASCII(sys.stdout if name is None else name)

2
processing/post/averageDown.py
View File

@ -91,7 +91,7 @@ for name in filenames:
table = damask.Table(averagedDown,table.shapes,table.comments)
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))

6
processing/post/blowUp.py
View File

@ -59,13 +59,13 @@ for name in filenames:
packing = np.array(options.packing,'i')
outSize = grid*packing
data = table.data.values.reshape(tuple(grid)+(-1,))
blownUp = ndimage.interpolation.zoom(data,tuple(packing)+(1,),order=0,mode='nearest').reshape(outSize.prod(),-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,order='F')
table = damask.Table(blownUp,table.shapes,table.comments)
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))
outname = os.path.join(os.path.dirname(name),prefix+os.path.basename(name))

43
processing/post/growTable.py
View File

@ -1,43 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Append data of ASCIItable(s) row-wise.
""", version = scriptID)
parser.add_option('-a', '--add','--table',
dest = 'table',
action = 'extend', metavar = '<string LIST>',
help = 'tables to add')
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if options.table is None:
parser.error('no table specified.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for growTable in options.table:
table2 = damask.Table.from_ASCII(growTable)
table.append(table2)
table.to_ASCII(sys.stdout if name is None else name)

74
processing/post/permuteData.py
View File

@ -2,6 +2,7 @@
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
@ -41,73 +42,20 @@ parser.set_defaults(label = [],
)
(options,filenames) = parser.parse_args()
if len(options.label) == 0:
parser.error('no labels specified.')
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name)
except IOError:
continue
damask.util.report(scriptName,name)
damask.util.report(scriptName,name)
# ------------------------------------------ read header ------------------------------------------
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.head_read()
randomSeed = int(os.urandom(4).hex(), 16) if options.randomSeed is None else options.randomSeed # random seed per file
rng = np.random.default_rng(randomSeed)
# ------------------------------------------ process labels ---------------------------------------
for label in options.label:
data = table.get(label)
uniques,inverse = np.unique(data,return_inverse=True,axis=0) if options.unique else (data,np.arange(len(data)))
rng.shuffle(uniques)
table.set(label,uniques[inverse], scriptID+' '+' '.join(sys.argv[1:]))
errors = []
remarks = []
columns = []
dims = []
indices = table.label_index (options.label)
dimensions = table.label_dimension(options.label)
for i,index in enumerate(indices):
if index == -1: remarks.append('label "{}" not present...'.format(options.label[i]))
else:
columns.append(index)
dims.append(dimensions[i])
if remarks != []: damask.util.croak(remarks)
if errors != []:
damask.util.croak(errors)
table.close(dismiss = True)
continue
# ------------------------------------------ assemble header ---------------------------------------
randomSeed = int(os.urandom(4).hex(), 16) if options.randomSeed is None else options.randomSeed # random seed per file
np.random.seed(randomSeed)
table.info_append([scriptID + '\t' + ' '.join(sys.argv[1:]),
'random seed {}'.format(randomSeed),
])
table.head_write()
# ------------------------------------------ process data ------------------------------------------
table.data_readArray() # read all data at once
for col,dim in zip(columns,dims):
if options.unique:
s = set(map(tuple,table.data[:,col:col+dim])) # generate set of (unique) values
uniques = np.array(map(np.array,s)) # translate set to np.array
shuffler = dict(zip(s,np.random.permutation(len(s)))) # random permutation
table.data[:,col:col+dim] = uniques[np.array(map(lambda x: shuffler[tuple(x)],
table.data[:,col:col+dim]))] # fill table with mapped uniques
else:
np.random.shuffle(table.data[:,col:col+dim]) # independently shuffle every row
# ------------------------------------------ output result -----------------------------------------
table.data_writeArray()
# ------------------------------------------ output finalization -----------------------------------
table.close() # close ASCII tables
table.to_ASCII(sys.stdout if name is None else name)

50
processing/post/reLabel.py
View File

@ -1,50 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Rename scalar, vectorial, and/or tensorial data header labels.
""", version = scriptID)
parser.add_option('-l','--label',
dest = 'label',
action = 'extend', metavar='<string LIST>',
help = 'column(s) to rename')
parser.add_option('-s','--substitute',
dest = 'substitute',
action = 'extend', metavar='<string LIST>',
help = 'new column label(s)')
parser.set_defaults(label = [],
substitute = [],
)
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if len(options.label) != len(options.substitute):
parser.error('number of column labels and substitutes do not match.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for label,substitute in zip(options.label,options.substitute):
table.rename(label,substitute,scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

49
processing/post/scaleData.py
View File

@ -1,49 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Uniformly scale column values by given factor.
""", version = scriptID)
parser.add_option('-l','--label',
dest = 'labels',
action = 'extend', metavar = '<string LIST>',
help ='column(s) to scale')
parser.add_option('-f','--factor',
dest = 'factor',
action = 'extend', metavar='<float LIST>',
help = 'factor(s) per column')
parser.set_defaults(label = [],
factor = [])
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if len(options.labels) != len(options.factor):
parser.error('number of column labels and factors do not match.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for label,factor in zip(options.labels,options.factor):
table.set(label,table.get(label)*float(factor),scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

49
processing/post/shiftData.py
View File

@ -1,49 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Uniformly shift column values by given offset.
""", version = scriptID)
parser.add_option('-l','--label',
dest = 'labels',
action = 'extend', metavar = '<string LIST>',
help ='column(s) to shift')
parser.add_option('-o','--offset',
dest = 'offset',
action = 'extend', metavar='<float LIST>',
help = 'offset(s) per column')
parser.set_defaults(label = [],
offset = [])
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if len(options.labels) != len(options.offset):
parser.error('number of column labels and offsets do not match.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
for label,offset in zip(options.labels,options.offset):
table.set(label,table.get(label)+float(offset),scriptID+' '+' '.join(sys.argv[1:]))
table.to_ASCII(sys.stdout if name is None else name)

50
processing/post/sortTable.py
View File

@ -1,50 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Sort rows by given (or all) column label(s).
Examples:
With coordinates in columns "x", "y", and "z"; sorting with x slowest and z fastest varying index: --label x,y,z.
""", version = scriptID)
parser.add_option('-l','--label',
dest = 'labels',
action = 'extend', metavar = '<string LIST>',
help = 'list of column labels (a,b,c,...)')
parser.add_option('-r','--reverse',
dest = 'reverse',
action = 'store_true',
help = 'sort in reverse')
parser.set_defaults(reverse = False,
)
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
if options.labels is None:
parser.error('no labels specified.')
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
table.sort_by(options.labels,not options.reverse)
table.to_ASCII(sys.stdout if name is None else name)

42
processing/pre/geom_clean.py
View File

@ -1,42 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Smooth microstructure by selecting most frequent index within given stencil at each location.
""", version=scriptID)
parser.add_option('-s','--stencil',
dest = 'stencil',
type = 'int', metavar = 'int',
help = 'size of smoothing stencil [%default]')
parser.set_defaults(stencil = 3)
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
damask.util.croak(geom.clean(options.stencil))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
geom.to_file(sys.stdout if name is None else name,pack=False)

66
processing/pre/geom_fromScratch.py
View File

@ -1,66 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Generate homogeneous geometry.
""", version = scriptID)
parser.add_option('-g','--grid',
dest = 'grid',
type = 'int', nargs = 3, metavar = ' '.join(['int']*3),
help = 'a,b,c grid of hexahedral box %default')
parser.add_option('-s', '--size',
dest = 'size',
type = 'float', nargs = 3, metavar = ' '.join(['float']*3),
help = 'x,y,z of geometry size')
parser.add_option('-o','--origin',
dest = 'origin',
type = 'float', nargs = 3, metavar = ' '.join(['float']*3),
help = 'x,y,z of geometry origin %default')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index [%default]')
parser.add_option('-f','--fill',
dest = 'fill',
type = 'float', metavar = 'int',
help = 'microstructure index [%default]')
parser.set_defaults(grid = (16,16,16),
origin = (0.,0.,0.),
homogenization = 1,
fill = 1,
)
(options, filename) = parser.parse_args()
name = None if filename == [] else filename[0]
damask.util.report(scriptName,name)
dtype = float if np.isnan(options.fill) or int(options.fill) != options.fill else int
geom = damask.Geom(microstructure=np.full(options.grid,options.fill,dtype=dtype),
size=options.size,
origin=options.origin,
homogenization=options.homogenization,
comments=scriptID + ' ' + ' '.join(sys.argv[1:]))
damask.util.croak(geom)
geom.to_file(sys.stdout if name is None else name,pack=False)

12
processing/pre/geom_fromVoronoiTessellation.py
View File

@ -24,22 +24,22 @@ def findClosestSeed(seeds, weights, point):
def Laguerre_tessellation(grid, size, seeds, weights, origin = np.zeros(3), periodic = True, cpus = 2):
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_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]])))
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:
weights_p = weights.flatten()
weights_p = weights.squeeze()
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:
pool = multiprocessing.Pool(processes = cpus)
result = pool.map_async(partial(findClosestSeed,seeds_p,weights_p), [coord for coord in coords])
pool.close()
pool.join()
closest_seed = np.array(result.get())
closest_seed = np.array(result.get()).reshape(-1,3)
else:
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):
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)
devNull,closest_seed = KDTree.query(coords)

47
processing/pre/geom_mirror.py
View File

@ -1,47 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Mirror along given directions.
""", version=scriptID)
validDirections = ['x','y','z']
parser.add_option('-d','--direction',
dest = 'directions',
action = 'extend', metavar = '<string LIST>',
help = "directions in which to mirror {{{}}}".format(','.join(validDirections)))
parser.add_option( '--reflect',
dest = 'reflect',
action = 'store_true',
help = 'reflect (include) outermost layers')
parser.set_defaults(reflect = False)
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
damask.util.croak(geom.mirror(options.directions,options.reflect))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
geom.to_file(sys.stdout if name is None else name,pack=False)

37
processing/pre/geom_pack.py
View File

@ -1,37 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [geomfile(s)]', description = """
Pack ranges to "a to b" and/or multiples to "n of x".
""", version = scriptID)
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
damask.util.croak(geom)
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
geom.to_file(sys.stdout if name is None else name,pack=True)

60
processing/pre/geom_rescale.py
View File

@ -1,60 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [geomfile(s)]', description = """
Scales independently in x, y, and z direction in terms of grid and/or size.
Either absolute values or relative factors (like "0.25x") can be used.
""", version = scriptID)
parser.add_option('-g', '--grid',
dest = 'grid',
type = 'string', nargs = 3, metavar = 'string string string',
help = 'a,b,c grid of hexahedral box')
parser.add_option('-s', '--size',
dest = 'size',
type = 'string', nargs = 3, metavar = 'string string string',
help = 'x,y,z size of hexahedral box')
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
grid = geom.get_grid()
size = geom.get_size()
new_grid = grid if options.grid is None else \
np.array([int(o*float(n.lower().replace('x',''))) if n.lower().endswith('x') \
else int(n) for o,n in zip(grid,options.grid)],dtype=int)
new_size = size if options.size is None else \
np.array([o*float(n.lower().replace('x','')) if n.lower().endswith('x') \
else float(n) for o,n in zip(size,options.size)],dtype=float)
geom.scale(new_grid)
damask.util.croak(geom.update(microstructure = None,size = new_size))
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
geom.to_file(sys.stdout if name is None else name,pack=False)

45
processing/pre/geom_toTable.py
View File

@ -1,45 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [geomfile(s)]', description = """
Translate geom description into ASCIItable containing position and microstructure.
""", version = scriptID)
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
damask.util.croak(geom)
coord0 = damask.grid_filters.cell_coord0(geom.grid,geom.size,geom.origin).reshape(-1,3)
comments = geom.comments \
+ [scriptID + ' ' + ' '.join(sys.argv[1:]),
'grid\ta {}\tb {}\tc {}'.format(*geom.grid),
'size\tx {}\ty {}\tz {}'.format(*geom.size),
'origin\tx {}\ty {}\tz {}'.format(*geom.origin),
'homogenization\t{}'.format(geom.homogenization)]
table = damask.Table(coord0,{'pos':(3,)},comments)
table.add('microstructure',geom.microstructure.reshape((-1,1),order='F'))
table.to_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'.txt')

37
processing/pre/geom_unpack.py
View File

@ -1,37 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from optparse import OptionParser
from io import StringIO
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog [geomfile(s)]', description = """
Unpack ranges "a to b" and/or "n of x" multiples (exclusively in one line).
""", version = scriptID)
(options, filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
damask.util.croak(geom)
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
geom.to_file(sys.stdout if name is None else name,pack=False)

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.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 \
+ [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:
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)] \
+ np.broadcast_to(size/grid,(options.N,3))*(np.random.rand(options.N,3)*.5-.25) # wobble without leaving grid
else:

3
python/.coveragerc
View File

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

166
python/damask/_Lambert.py
View File

@ -1,166 +0,0 @@
####################################################################################################
# Code below available according to the following conditions on
# https://github.com/MarDiehl/3Drotations
####################################################################################################
# Copyright (c) 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH
# Copyright (c) 2013-2014, Marc De Graef/Carnegie Mellon University
# All rights reserved.
#
# Redistribution and use in source and binary forms, with or without modification, are
# permitted provided that the following conditions are met:
#
# - Redistributions of source code must retain the above copyright notice, this list
# of conditions and the following disclaimer.
# - Redistributions in binary form must reproduce the above copyright notice, this
# list of conditions and the following disclaimer in the documentation and/or
# other materials provided with the distribution.
# - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
# of its contributors may be used to endorse or promote products derived from
# this software without specific prior written permission.
#
# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
# AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
# IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
# ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
# LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
# DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
# SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
# OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
# USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
####################################################################################################
import numpy as np
sc = np.pi**(1./6.)/6.**(1./6.)
beta = np.pi**(5./6.)/6.**(1./6.)/2.
R1 = (3.*np.pi/4.)**(1./3.)
def cube_to_ball(cube):
"""
Map a point in a uniform refinable cubical grid to a point on a uniform refinable grid on a ball.
Parameters
----------
cube : numpy.ndarray
coordinates of a point in a uniform refinable cubical grid.
References
----------
D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014
https://doi.org/10.1088/0965-0393/22/7/075013
"""
if np.abs(np.max(cube))>np.pi**(2./3.) * 0.5:
raise ValueError
# transform to the sphere grid via the curved square, and intercept the zero point
if np.allclose(cube,0.0,rtol=0.0,atol=1.0e-300):
ball = np.zeros(3)
else:
# get pyramide and scale by grid parameter ratio
p = _get_order(cube)
XYZ = cube[p] * sc
# intercept all the points along the z-axis
if np.allclose(XYZ[0:2],0.0,rtol=0.0,atol=1.0e-300):
ball = np.array([0.0, 0.0, np.sqrt(6.0/np.pi) * XYZ[2]])
else:
order = [1,0] if np.abs(XYZ[1]) <= np.abs(XYZ[0]) else [0,1]
q = np.pi/12.0 * XYZ[order[0]]/XYZ[order[1]]
c = np.cos(q)
s = np.sin(q)
q = R1*2.0**0.25/beta * XYZ[order[1]] / np.sqrt(np.sqrt(2.0)-c)
T = np.array([ (np.sqrt(2.0)*c - 1.0), np.sqrt(2.0) * s]) * q
# transform to sphere grid (inverse Lambert)
# note that there is no need to worry about dividing by zero, since XYZ[2] can not become zero
c = np.sum(T**2)
s = c * np.pi/24.0 /XYZ[2]**2
c = c * np.sqrt(np.pi/24.0)/XYZ[2]
q = np.sqrt( 1.0 - s )
ball = np.array([ T[order[1]] * q, T[order[0]] * q, np.sqrt(6.0/np.pi) * XYZ[2] - c ])
# reverse the coordinates back to the regular order according to the original pyramid number
ball = ball[p]
return ball
def ball_to_cube(ball):
"""
Map a point on a uniform refinable grid on a ball to a point in a uniform refinable cubical grid.
Parameters
----------
ball : numpy.ndarray
coordinates of a point on a uniform refinable grid on a ball.
References
----------
D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014
https://doi.org/10.1088/0965-0393/22/7/075013
"""
rs = np.linalg.norm(ball)
if rs > R1:
raise ValueError
if np.allclose(ball,0.0,rtol=0.0,atol=1.0e-300):
cube = np.zeros(3)
else:
p = _get_order(ball)
xyz3 = ball[p]
# inverse M_3
xyz2 = xyz3[0:2] * np.sqrt( 2.0*rs/(rs+np.abs(xyz3[2])) )
# inverse M_2
qxy = np.sum(xyz2**2)
if np.isclose(qxy,0.0,rtol=0.0,atol=1.0e-300):
Tinv = np.zeros(2)
else:
q2 = qxy + np.max(np.abs(xyz2))**2
sq2 = np.sqrt(q2)
q = (beta/np.sqrt(2.0)/R1) * np.sqrt(q2*qxy/(q2-np.max(np.abs(xyz2))*sq2))
tt = np.clip((np.min(np.abs(xyz2))**2+np.max(np.abs(xyz2))*sq2)/np.sqrt(2.0)/qxy,-1.0,1.0)
Tinv = np.array([1.0,np.arccos(tt)/np.pi*12.0]) if np.abs(xyz2[1]) <= np.abs(xyz2[0]) else \
np.array([np.arccos(tt)/np.pi*12.0,1.0])
Tinv = q * np.where(xyz2<0.0,-Tinv,Tinv)
# inverse M_1
cube = np.array([ Tinv[0], Tinv[1], (-1.0 if xyz3[2] < 0.0 else 1.0) * rs / np.sqrt(6.0/np.pi) ]) /sc
# reverse the coordinates back to the regular order according to the original pyramid number
cube = cube[p]
return cube
def _get_order(xyz):
"""
Get order of the coordinates.
Depending on the pyramid in which the point is located, the order need to be adjusted.
Parameters
----------
xyz : numpy.ndarray
coordinates of a point on a uniform refinable grid on a ball or
in a uniform refinable cubical grid.
References
----------
D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014
https://doi.org/10.1088/0965-0393/22/7/075013
"""
if (abs(xyz[0])<= xyz[2]) and (abs(xyz[1])<= xyz[2]) or \
(abs(xyz[0])<=-xyz[2]) and (abs(xyz[1])<=-xyz[2]):
return [0,1,2]
elif (abs(xyz[2])<= xyz[0]) and (abs(xyz[1])<= xyz[0]) or \
(abs(xyz[2])<=-xyz[0]) and (abs(xyz[1])<=-xyz[0]):
return [1,2,0]
elif (abs(xyz[0])<= xyz[1]) and (abs(xyz[2])<= xyz[1]) or \
(abs(xyz[0])<=-xyz[1]) and (abs(xyz[2])<=-xyz[1]):
return [2,0,1]

16
python/damask/_geom.py
View File

@ -322,11 +322,10 @@ class Geom:
if i != grid.prod():
raise TypeError('Invalid file: expected {} entries, found {}'.format(grid.prod(),i))
microstructure = microstructure.reshape(grid,order='F')
if not np.any(np.mod(microstructure.flatten(),1) != 0.0): # no float present
if not np.any(np.mod(microstructure,1) != 0.0): # no float present
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
@ -352,16 +351,15 @@ class Geom:
"""
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_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]])))
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:
weights_p = weights.flatten()
weights_p = weights
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']))
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.
"""
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)
devNull,microstructure = KDTree.query(coords)

3
python/damask/_orientation.py
View File

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

42
python/damask/_result.py
View File

@ -68,12 +68,12 @@ class Result:
self.con_physics = []
for c in self.constituents:
self.con_physics += f['/'.join([self.increments[0],'constituent',c])].keys()
self.con_physics = list(set(self.con_physics)) # make unique
self.con_physics = list(set(self.con_physics)) # make unique
self.mat_physics = []
for m in self.materialpoints:
self.mat_physics += f['/'.join([self.increments[0],'materialpoint',m])].keys()
self.mat_physics = list(set(self.mat_physics)) # make unique
self.mat_physics = list(set(self.mat_physics)) # make unique
self.selection = {'increments': self.increments,
'constituents': self.constituents,'materialpoints': self.materialpoints,
@ -86,13 +86,19 @@ class Result:
def __repr__(self):
"""Show selected data."""
all_selected_increments = self.selection['increments']
self.pick('increments',all_selected_increments[0:1])
first = self.list_data()
self.pick('increments',all_selected_increments[-1:])
last = self.list_data()
last = '' if len(all_selected_increments) < 2 else self.list_data()
self.pick('increments',all_selected_increments)
in_between = ''.join(['\n{}\n ...\n'.format(inc) for inc in all_selected_increments[1:-2]])
return util.srepr(first+ in_between + last)
in_between = '' if len(all_selected_increments) < 3 else \
''.join(['\n{}\n ...\n'.format(inc) for inc in all_selected_increments[1:-2]])
return util.srepr(first + in_between + last)
def _manage_selection(self,action,what,datasets):
@ -105,7 +111,7 @@ class Result:
select from 'set', 'add', and 'del'
what : str
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.
True is equivalent to [*], False is equivalent to []
@ -197,7 +203,7 @@ class Result:
----------
what : str
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.
True is equivalent to [*], False is equivalent to []
@ -213,7 +219,7 @@ class Result:
----------
what : str
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.
True is equivalent to [*], False is equivalent to []
@ -229,7 +235,7 @@ class Result:
----------
what : str
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.
True is equivalent to [*], False is equivalent to []
@ -256,10 +262,10 @@ class Result:
datasets : iterable or str
component : int
homogenization component to consider for constituent data
tagged : Boolean
tagged : bool
tag Table.column name with '#component'
defaults to False
split : Boolean
split : bool
split Table by increment and return dictionary of Tables
defaults to True
@ -320,7 +326,7 @@ class Result:
Parameters
----------
datasets : iterable or str or Boolean
datasets : iterable or str or bool
Examples
--------
@ -454,11 +460,19 @@ class Result:
def cell_coordinates(self):
"""Return initial coordinates of the cell centers."""
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:
with h5py.File(self.fname,'r') as f:
return f['geometry/x_c'][()]
def node_coordinates(self):
"""Return initial coordinates of the cell centers."""
if self.structured:
return grid_filters.node_coord0(self.grid,self.size,self.origin).reshape(-1,3,order='F')
else:
with h5py.File(self.fname,'r') as f:
return f['geometry/x_n'][()]
@staticmethod
def _add_absolute(x):
@ -1009,7 +1023,7 @@ class Result:
continue
lock.acquire()
with h5py.File(self.fname, 'a') as f:
try:
try: # ToDo: Replace if exists?
dataset = f[result[0]].create_dataset(result[1]['label'],data=result[1]['data'])
for l,v in result[1]['meta'].items():
dataset.attrs[l]=v.encode()

918
python/damask/_rotation.py
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File diff suppressed because it is too large Load Diff

142
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
import numpy as _np
@ -7,8 +21,12 @@ def _ks(size,grid,first_order=False):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
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]
@ -19,8 +37,7 @@ def _ks(size,grid,first_order=False):
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.concatenate((ki[:,:,:,None],kj[:,:,:,None],kk[:,:,:,None]),axis = 3)
return _np.stack(_np.meshgrid(k_sk,k_sj,k_si,indexing = 'ij'), axis=-1)
def curl(size,field):
@ -29,8 +46,10 @@ def curl(size,field):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
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:])
@ -41,8 +60,8 @@ def curl(size,field):
e[0, 2, 1] = e[2, 1, 0] = e[1, 0, 2] = -1.0
field_fourier = _np.fft.rfftn(field,axes=(0,1,2))
curl_ = (_np.einsum('slm,ijkl,ijkm ->ijks', e,k_s,field_fourier)*2.0j*_np.pi if n == 3 else # vector, 3 -> 3
_np.einsum('slm,ijkl,ijknm->ijksn',e,k_s,field_fourier)*2.0j*_np.pi) # tensor, 3x3 -> 3x3
curl_ = (_np.einsum('slm,ijkl,ijkm ->ijks', e,k_s,field_fourier)*2.0j*_np.pi if n == 3 else # vector, 3 -> 3
_np.einsum('slm,ijkl,ijknm->ijksn',e,k_s,field_fourier)*2.0j*_np.pi) # tensor, 3x3 -> 3x3
return _np.fft.irfftn(curl_,axes=(0,1,2),s=field.shape[:3])
@ -53,36 +72,40 @@ def divergence(size,field):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
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:])
k_s = _ks(size,field.shape[:3],True)
field_fourier = _np.fft.rfftn(field,axes=(0,1,2))
div_ = (_np.einsum('ijkl,ijkl ->ijk', k_s,field_fourier)*2.0j*_np.pi if n == 3 else # vector, 3 -> 1
_np.einsum('ijkm,ijklm->ijkl',k_s,field_fourier)*2.0j*_np.pi) # tensor, 3x3 -> 3
div_ = (_np.einsum('ijkl,ijkl ->ijk', k_s,field_fourier)*2.0j*_np.pi if n == 3 else # vector, 3 -> 1
_np.einsum('ijkm,ijklm->ijkl',k_s,field_fourier)*2.0j*_np.pi) # tensor, 3x3 -> 3
return _np.fft.irfftn(div_,axes=(0,1,2),s=field.shape[:3])
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
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
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:])
k_s = _ks(size,field.shape[:3],True)
field_fourier = _np.fft.rfftn(field,axes=(0,1,2))
grad_ = (_np.einsum('ijkl,ijkm->ijkm', field_fourier,k_s)*2.0j*_np.pi if n == 1 else # scalar, 1 -> 3
_np.einsum('ijkl,ijkm->ijklm',field_fourier,k_s)*2.0j*_np.pi) # vector, 3 -> 3x3
grad_ = (_np.einsum('ijkl,ijkm->ijkm', field_fourier,k_s)*2.0j*_np.pi if n == 1 else # scalar, 1 -> 3
_np.einsum('ijkl,ijkm->ijklm',field_fourier,k_s)*2.0j*_np.pi) # vector, 3 -> 3x3
return _np.fft.irfftn(grad_,axes=(0,1,2),s=field.shape[:3])
@ -93,9 +116,9 @@ def cell_coord0(grid,size,origin=_np.zeros(3)):
Parameters
----------
grid : numpy.ndarray
grid : numpy.ndarray of shape (3)
number of grid points.
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
origin : numpy.ndarray, optional
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
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):
@ -112,7 +139,7 @@ def cell_displacement_fluct(size,F):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
deformation gradient field.
@ -139,14 +166,14 @@ def cell_displacement_avg(size,F):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
deformation gradient field.
"""
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):
@ -155,7 +182,7 @@ def cell_displacement(size,F):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
deformation gradient field.
@ -170,25 +197,25 @@ def cell_coord(size,F,origin=_np.zeros(3)):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
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].
"""
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):
"""
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
----------
coord0 : numpy.ndarray
array of undeformed cell coordinates.
coord0 : numpy.ndarray of shape (:,3)
undeformed cell coordinates.
ordered : bool, optional
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
end = origin - delta*.5 + size
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[2],_np.linspace(start[2],end[2],grid[2])):
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[2],_np.linspace(start[2],end[2],grid[2]))):
raise ValueError('Regular grid spacing violated.')
if ordered and not _np.allclose(coord0.reshape(tuple(grid[::-1])+(3,)),cell_coord0(grid,size,origin)):
raise ValueError('I_nput data is not a regular grid.')
if ordered and not _np.allclose(coord0.reshape(tuple(grid)+(3,),order='F'),cell_coord0(grid,size,origin)):
raise ValueError('Input data is not ordered (x fast, z slow).')
return (grid,size,origin)
@ -241,17 +268,18 @@ def node_coord0(grid,size,origin=_np.zeros(3)):
Parameters
----------
grid : numpy.ndarray
grid : numpy.ndarray of shape (3)
number of grid points.
size : numpy.ndarray
size : numpy.ndarray of shape (3)
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].
"""
return _np.mgrid[origin[0]:size[0]+origin[0]:(grid[0]+1)*1j,
origin[1]:size[1]+origin[1]:(grid[1]+1)*1j,
origin[2]:size[2]+origin[2]:(grid[2]+1)*1j].T
return _np.stack(_np.meshgrid(_np.linspace(origin[0],size[0]+origin[0],grid[0]+1),
_np.linspace(origin[1],size[1]+origin[1],grid[1]+1),
_np.linspace(origin[2],size[2]+origin[2],grid[2]+1),indexing = 'ij'),
axis = -1)
def node_displacement_fluct(size,F):
@ -260,7 +288,7 @@ def node_displacement_fluct(size,F):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
deformation gradient field.
@ -275,14 +303,14 @@ def node_displacement_avg(size,F):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
deformation gradient field.
"""
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):
@ -291,7 +319,7 @@ def node_displacement(size,F):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
deformation gradient field.
@ -306,15 +334,15 @@ def node_coord(size,F,origin=_np.zeros(3)):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size of the periodic field.
F : numpy.ndarray
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].
"""
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):
@ -335,14 +363,14 @@ def node_2_cell(node_data):
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
----------
coord0 : numpy.ndarray
array of undeformed nodal coordinates.
coord0 : numpy.ndarray of shape (:,3)
undeformed nodal coordinates.
ordered : bool, optional
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):
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 \
_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)):
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[2],_np.linspace(mincorner[2],maxcorner[2],grid[2]+1))):
raise ValueError('Regular grid spacing violated.')
if ordered and not _np.allclose(coord0.reshape(tuple((grid+1)[::-1])+(3,)),node_coord0(grid,size,origin)):
raise ValueError('I_nput data is not a regular grid.')
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 ordered (x fast, z slow).')
return (grid,size,origin)
@ -374,15 +402,15 @@ def regrid(size,F,new_grid):
Parameters
----------
size : numpy.ndarray
size : numpy.ndarray of shape (3)
physical size
F : numpy.ndarray
F : numpy.ndarray of shape (:,:,:,3,3)
deformation gradient field
new_grid : numpy.ndarray
new_grid : numpy.ndarray of shape (3)
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_fluct(size,F)

12
python/damask/mechanics.py
View File

@ -135,16 +135,16 @@ def PK2(P,F):
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.
F : numpy.ndarray of shape (:,3,3) or (3,3)
F : numpy.ndarray of shape (...,3,3) or (3,3)
Deformation gradient.
"""
if _np.shape(F) == _np.shape(P) == (3,3):
S = _np.dot(_np.linalg.inv(F),P)
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)
@ -241,7 +241,7 @@ def symmetric(T):
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.
"""
@ -254,12 +254,12 @@ def transpose(T):
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.
"""
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):

4
python/tests/test_Result.py
View File

@ -24,6 +24,10 @@ def reference_dir(reference_dir_base):
class TestResult:
def test_self_report(self,default):
print(default)
def test_time_increments(self,default):
shape = default.read_dataset(default.get_dataset_location('F'),0).shape
default.set_by_time(0.0,20.0)

280
python/tests/test_Rotation.py
View File

@ -5,12 +5,82 @@ import numpy as np
from damask import Rotation
n = 1000
n = 1100
atol=1.e-4
scatter=1.e-2
@pytest.fixture
def default():
"""A set of n random rotations."""
return [Rotation.fromRandom() for r in range(n)]
specials = np.array(
[np.array([ 1.0, 0.0, 0.0, 0.0]),
#-----------------------------------------------
np.array([0.0, 1.0, 0.0, 0.0]),
np.array([0.0, 0.0, 1.0, 0.0]),
np.array([0.0, 0.0, 0.0, 1.0]),
np.array([0.0,-1.0, 0.0, 0.0]),
np.array([0.0, 0.0,-1.0, 0.0]),
np.array([0.0, 0.0, 0.0,-1.0]),
#-----------------------------------------------
np.array([1.0, 1.0, 0.0, 0.0])/np.sqrt(2.),
np.array([1.0, 0.0, 1.0, 0.0])/np.sqrt(2.),
np.array([1.0, 0.0, 0.0, 1.0])/np.sqrt(2.),
np.array([0.0, 1.0, 1.0, 0.0])/np.sqrt(2.),
np.array([0.0, 1.0, 0.0, 1.0])/np.sqrt(2.),
np.array([0.0, 0.0, 1.0, 1.0])/np.sqrt(2.),
#-----------------------------------------------
np.array([1.0,-1.0, 0.0, 0.0])/np.sqrt(2.),
np.array([1.0, 0.0,-1.0, 0.0])/np.sqrt(2.),
np.array([1.0, 0.0, 0.0,-1.0])/np.sqrt(2.),
np.array([0.0, 1.0,-1.0, 0.0])/np.sqrt(2.),
np.array([0.0, 1.0, 0.0,-1.0])/np.sqrt(2.),
np.array([0.0, 0.0, 1.0,-1.0])/np.sqrt(2.),
#-----------------------------------------------
np.array([0.0, 1.0,-1.0, 0.0])/np.sqrt(2.),
np.array([0.0, 1.0, 0.0,-1.0])/np.sqrt(2.),
np.array([0.0, 0.0, 1.0,-1.0])/np.sqrt(2.),
#-----------------------------------------------
np.array([0.0,-1.0,-1.0, 0.0])/np.sqrt(2.),
np.array([0.0,-1.0, 0.0,-1.0])/np.sqrt(2.),
np.array([0.0, 0.0,-1.0,-1.0])/np.sqrt(2.),
#-----------------------------------------------
np.array([1.0, 1.0, 1.0, 0.0])/np.sqrt(3.),
np.array([1.0, 1.0, 0.0, 1.0])/np.sqrt(3.),
np.array([1.0, 0.0, 1.0, 1.0])/np.sqrt(3.),
np.array([1.0,-1.0, 1.0, 0.0])/np.sqrt(3.),
np.array([1.0,-1.0, 0.0, 1.0])/np.sqrt(3.),
np.array([1.0, 0.0,-1.0, 1.0])/np.sqrt(3.),
np.array([1.0, 1.0,-1.0, 0.0])/np.sqrt(3.),
np.array([1.0, 1.0, 0.0,-1.0])/np.sqrt(3.),
np.array([1.0, 0.0, 1.0,-1.0])/np.sqrt(3.),
np.array([1.0,-1.0,-1.0, 0.0])/np.sqrt(3.),
np.array([1.0,-1.0, 0.0,-1.0])/np.sqrt(3.),
np.array([1.0, 0.0,-1.0,-1.0])/np.sqrt(3.),
#-----------------------------------------------
np.array([0.0, 1.0, 1.0, 1.0])/np.sqrt(3.),
np.array([0.0, 1.0,-1.0, 1.0])/np.sqrt(3.),
np.array([0.0, 1.0, 1.0,-1.0])/np.sqrt(3.),
np.array([0.0,-1.0, 1.0, 1.0])/np.sqrt(3.),
np.array([0.0,-1.0,-1.0, 1.0])/np.sqrt(3.),
np.array([0.0,-1.0, 1.0,-1.0])/np.sqrt(3.),
np.array([0.0,-1.0,-1.0,-1.0])/np.sqrt(3.),
#-----------------------------------------------
np.array([1.0, 1.0, 1.0, 1.0])/2.,
np.array([1.0,-1.0, 1.0, 1.0])/2.,
np.array([1.0, 1.0,-1.0, 1.0])/2.,
np.array([1.0, 1.0, 1.0,-1.0])/2.,
np.array([1.0,-1.0,-1.0, 1.0])/2.,
np.array([1.0,-1.0, 1.0,-1.0])/2.,
np.array([1.0, 1.0,-1.0,-1.0])/2.,
np.array([1.0,-1.0,-1.0,-1.0])/2.,
])
specials_scatter = specials + np.broadcast_to(np.random.rand(4)*scatter,specials.shape)
specials_scatter /= np.linalg.norm(specials_scatter,axis=1).reshape(-1,1)
specials_scatter[specials_scatter[:,0]<0]*=-1
return [Rotation.from_quaternion(s) for s in specials] + \
[Rotation.from_quaternion(s) for s in specials_scatter] + \
[Rotation.from_random() for _ in range(n-len(specials)-len(specials_scatter))]
@pytest.fixture
def reference_dir(reference_dir_base):
@ -22,35 +92,211 @@ class TestRotation:
def test_Eulers(self,default):
for rot in default:
assert np.allclose(rot.asQuaternion(),
Rotation.fromEulers(rot.asEulers()).asQuaternion())
m = rot.as_quaternion()
o = Rotation.from_Eulers(rot.as_Eulers()).as_quaternion()
ok = np.allclose(m,o,atol=atol)
if np.isclose(rot.as_quaternion()[0],0.0,atol=atol):
ok = ok or np.allclose(m*-1.,o,atol=atol)
print(m,o,rot.as_quaternion())
assert ok and np.isclose(np.linalg.norm(o),1.0)
def test_AxisAngle(self,default):
for rot in default:
assert np.allclose(rot.asEulers(),
Rotation.fromAxisAngle(rot.asAxisAngle()).asEulers())
m = rot.as_Eulers()
o = Rotation.from_axis_angle(rot.as_axis_angle()).as_Eulers()
u = np.array([np.pi*2,np.pi,np.pi*2])
ok = np.allclose(m,o,atol=atol)
ok = ok or np.allclose(np.where(np.isclose(m,u),m-u,m),np.where(np.isclose(o,u),o-u,o),atol=atol)
if np.isclose(m[1],0.0,atol=atol) or np.isclose(m[1],np.pi,atol=atol):
sum_phi = np.unwrap([m[0]+m[2],o[0]+o[2]])
ok = ok or np.isclose(sum_phi[0],sum_phi[1],atol=atol)
print(m,o,rot.as_quaternion())
assert ok and (np.zeros(3)-1.e-9 <= o).all() and (o <= np.array([np.pi*2.,np.pi,np.pi*2.])+1.e-9).all()
def test_Matrix(self,default):
for rot in default:
assert np.allclose(rot.asAxisAngle(),
Rotation.fromMatrix(rot.asMatrix()).asAxisAngle())
m = rot.as_axis_angle()
o = Rotation.from_axis_angle(rot.as_axis_angle()).as_axis_angle()
ok = np.allclose(m,o,atol=atol)
if np.isclose(m[3],np.pi,atol=atol):
ok = ok or np.allclose(m*np.array([-1.,-1.,-1.,1.]),o,atol=atol)
print(m,o,rot.as_quaternion())
assert ok and np.isclose(np.linalg.norm(o[:3]),1.0) and o[3]<=np.pi++1.e-9
def test_Rodriques(self,default):
def test_Rodrigues(self,default):
for rot in default:
assert np.allclose(rot.asMatrix(),
Rotation.fromRodrigues(rot.asRodrigues()).asMatrix())
m = rot.as_matrix()
o = Rotation.from_Rodrigues(rot.as_Rodrigues()).as_matrix()
ok = np.allclose(m,o,atol=atol)
print(m,o)
assert ok and np.isclose(np.linalg.det(o),1.0)
def test_Homochoric(self,default):
cutoff = np.tan(np.pi*.5*(1.-1e-4))
for rot in default:
assert np.allclose(rot.asRodrigues(),
Rotation.fromHomochoric(rot.asHomochoric()).asRodrigues(),rtol=1.e-4)
m = rot.as_Rodrigues()
o = Rotation.from_homochoric(rot.as_homochoric()).as_Rodrigues()
ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
ok = ok or np.isclose(m[3],0.0,atol=atol)
print(m,o,rot.as_quaternion())
assert ok and np.isclose(np.linalg.norm(o[:3]),1.0)
def test_Cubochoric(self,default):
for rot in default:
assert np.allclose(rot.asHomochoric(),
Rotation.fromCubochoric(rot.asCubochoric()).asHomochoric())
m = rot.as_homochoric()
o = Rotation.from_cubochoric(rot.as_cubochoric()).as_homochoric()
ok = np.allclose(m,o,atol=atol)
print(m,o,rot.as_quaternion())
assert ok and np.linalg.norm(o) < (3.*np.pi/4.)**(1./3.) + 1.e-9
def test_Quaternion(self,default):
for rot in default:
assert np.allclose(rot.asCubochoric(),
Rotation.fromQuaternion(rot.asQuaternion()).asCubochoric())
m = rot.as_cubochoric()
o = Rotation.from_quaternion(rot.as_quaternion()).as_cubochoric()
ok = np.allclose(m,o,atol=atol)
print(m,o,rot.as_quaternion())
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,
Rotation.qu2eu,
Rotation.qu2ax,
Rotation.qu2ro,
Rotation.qu2ho,
Rotation.qu2cu
])
def test_quaternion_vectorization(self,default,conversion):
qu = np.array([rot.as_quaternion() for rot in default])
conversion(qu.reshape(qu.shape[0]//2,-1,4))
co = conversion(qu)
for q,c in zip(qu,co):
print(q,c)
assert np.allclose(conversion(q),c)
@pytest.mark.parametrize('conversion',[Rotation.om2qu,
Rotation.om2eu,
Rotation.om2ax,
Rotation.om2ro,
Rotation.om2ho,
Rotation.om2cu
])
def test_matrix_vectorization(self,default,conversion):
om = np.array([rot.as_matrix() for rot in default])
conversion(om.reshape(om.shape[0]//2,-1,3,3))
co = conversion(om)
for o,c in zip(om,co):
print(o,c)
assert np.allclose(conversion(o),c)
@pytest.mark.parametrize('conversion',[Rotation.eu2qu,
Rotation.eu2om,
Rotation.eu2ax,
Rotation.eu2ro,
Rotation.eu2ho,
Rotation.eu2cu
])
def test_Euler_vectorization(self,default,conversion):
eu = np.array([rot.as_Eulers() for rot in default])
conversion(eu.reshape(eu.shape[0]//2,-1,3))
co = conversion(eu)
for e,c in zip(eu,co):
print(e,c)
assert np.allclose(conversion(e),c)
@pytest.mark.parametrize('conversion',[Rotation.ax2qu,
Rotation.ax2om,
Rotation.ax2eu,
Rotation.ax2ro,
Rotation.ax2ho,
Rotation.ax2cu
])
def test_axisAngle_vectorization(self,default,conversion):
ax = np.array([rot.as_axis_angle() for rot in default])
conversion(ax.reshape(ax.shape[0]//2,-1,4))
co = conversion(ax)
for a,c in zip(ax,co):
print(a,c)
assert np.allclose(conversion(a),c)
@pytest.mark.parametrize('conversion',[Rotation.ro2qu,
Rotation.ro2om,
Rotation.ro2eu,
Rotation.ro2ax,
Rotation.ro2ho,
Rotation.ro2cu
])
def test_Rodrigues_vectorization(self,default,conversion):
ro = np.array([rot.as_Rodrigues() for rot in default])
conversion(ro.reshape(ro.shape[0]//2,-1,4))
co = conversion(ro)
for r,c in zip(ro,co):
print(r,c)
assert np.allclose(conversion(r),c)
@pytest.mark.parametrize('conversion',[Rotation.ho2qu,
Rotation.ho2om,
Rotation.ho2eu,
Rotation.ho2ax,
Rotation.ho2ro,
Rotation.ho2cu
])
def test_homochoric_vectorization(self,default,conversion):
ho = np.array([rot.as_homochoric() for rot in default])
conversion(ho.reshape(ho.shape[0]//2,-1,3))
co = conversion(ho)
for h,c in zip(ho,co):
print(h,c)
assert np.allclose(conversion(h),c)
@pytest.mark.parametrize('conversion',[Rotation.cu2qu,
Rotation.cu2om,
Rotation.cu2eu,
Rotation.cu2ax,
Rotation.cu2ro,
Rotation.cu2ho
])
def test_cubochoric_vectorization(self,default,conversion):
cu = np.array([rot.as_cubochoric() for rot in default])
conversion(cu.reshape(cu.shape[0]//2,-1,3))
co = conversion(cu)
for u,c in zip(cu,co):
print(u,c)
assert np.allclose(conversion(u),c)
@pytest.mark.parametrize('direction',['forward',
'backward'])
def test_pyramid_vectorization(self,direction):
p = np.random.rand(n,3)
o = Rotation._get_pyramid_order(p,direction)
for i,o_i in enumerate(o):
assert np.all(o_i==Rotation._get_pyramid_order(p[i],direction))
def test_pyramid_invariant(self):
a = np.random.rand(n,3)
f = Rotation._get_pyramid_order(a,'forward')
b = Rotation._get_pyramid_order(a,'backward')
assert np.all(np.take_along_axis(np.take_along_axis(a,f,-1),b,-1) == a)

231
python/tests/test_grid_filters.py
View File

@ -9,13 +9,13 @@ class TestGridFilters:
size = np.random.random(3)
grid = np.random.randint(8,32,(3))
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):
size = np.random.random(3)
grid = np.random.randint(8,32,(3))
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):
size = np.random.random(3)
@ -31,7 +31,7 @@ class TestGridFilters:
size = np.random.random(3)
origin = np.random.random(3)
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)
def test_displacement_fluct_equivalence(self):
@ -57,9 +57,9 @@ class TestGridFilters:
shifted = eval('grid_filters.{}_coord0(grid,size,origin)'.format(mode))
unshifted = eval('grid_filters.{}_coord0(grid,size)'.format(mode))
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':
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,
grid_filters.node_displacement_avg])
@ -80,8 +80,227 @@ class TestGridFilters:
F = np.broadcast_to(np.random.random((3,3)), tuple(grid)+(3,3))
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):
size = np.random.random(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()))
@pytest.mark.parametrize('differential_operator',[grid_filters.curl,
grid_filters.divergence,
grid_filters.gradient])
def test_differential_operator_constant(self,differential_operator):
size = np.random.random(3)+1.0
grid = np.random.randint(8,32,(3))
shapes = {
grid_filters.curl: [(3,),(3,3)],
grid_filters.divergence:[(3,),(3,3)],
grid_filters.gradient: [(1,),(3,)]
}
for shape in shapes[differential_operator]:
field = np.ones(tuple(grid)+shape)*np.random.random()*1.0e5
assert np.allclose(differential_operator(size,field),0.0)
grad_test_data = [
(['np.sin(np.pi*2*nodes[...,0]/size[0])', '0.0', '0.0'],
['np.cos(np.pi*2*nodes[...,0]/size[0])*np.pi*2/size[0]', '0.0', '0.0',
'0.0', '0.0', '0.0',
'0.0', '0.0', '0.0']),
(['0.0', 'np.cos(np.pi*2*nodes[...,1]/size[1])', '0.0' ],
['0.0', '0.0', '0.0',
'0.0', '-np.pi*2/size[1]*np.sin(np.pi*2*nodes[...,1]/size[1])', '0.0',
'0.0', '0.0', '0.0' ]),
(['1.0', '0.0', '2.0*np.cos(np.pi*2*nodes[...,2]/size[2])'],
['0.0', '0.0', '0.0',
'0.0', '0.0', '0.0',
'0.0', '0.0', '-2.0*np.pi*2/size[2]*np.sin(np.pi*2*nodes[...,2]/size[2])']),
(['np.cos(np.pi*2*nodes[...,2]/size[2])', '3.0', 'np.sin(np.pi*2*nodes[...,2]/size[2])'],
['0.0', '0.0', '-np.sin(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]',
'0.0', '0.0', '0.0',
'0.0', '0.0', ' np.cos(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]']),
(['np.sin(np.pi*2*nodes[...,0]/size[0])',
'np.sin(np.pi*2*nodes[...,1]/size[1])',
'np.sin(np.pi*2*nodes[...,2]/size[2])'],
['np.cos(np.pi*2*nodes[...,0]/size[0])*np.pi*2/size[0]', '0.0', '0.0',
'0.0', 'np.cos(np.pi*2*nodes[...,1]/size[1])*np.pi*2/size[1]', '0.0',
'0.0', '0.0', 'np.cos(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]']),
(['np.sin(np.pi*2*nodes[...,0]/size[0])'],
['np.cos(np.pi*2*nodes[...,0]/size[0])*np.pi*2/size[0]', '0.0', '0.0']),
(['8.0'],
['0.0', '0.0', '0.0' ])
]
@pytest.mark.parametrize('field_def,grad_def',grad_test_data)
def test_grad(self,field_def,grad_def):
size = np.random.random(3)+1.0
grid = np.random.randint(8,32,(3))
nodes = grid_filters.cell_coord0(grid,size)
my_locals = locals() # needed for list comprehension
field = np.stack([np.broadcast_to(eval(f,globals(),my_locals),grid) for f in field_def],axis=-1)
field = field.reshape(tuple(grid) + ((3,) if len(field_def)==3 else (1,)))
grad = np.stack([np.broadcast_to(eval(c,globals(),my_locals),grid) for c in grad_def], axis=-1)
grad = grad.reshape(tuple(grid) + ((3,3) if len(grad_def)==9 else (3,)))
assert np.allclose(grad,grid_filters.gradient(size,field))
curl_test_data = [
(['np.sin(np.pi*2*nodes[...,2]/size[2])', '0.0', '0.0',
'0.0', '0.0', '0.0',
'0.0', '0.0', '0.0'],
['0.0' , '0.0', '0.0',
'np.cos(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]', '0.0', '0.0',
'0.0', '0.0', '0.0']),
(['np.cos(np.pi*2*nodes[...,1]/size[1])', '0.0', '0.0',
'0.0', '0.0', '0.0',
'np.cos(np.pi*2*nodes[...,0]/size[0])', '0.0', '0.0'],
['0.0', '0.0', '0.0',
'0.0', '0.0', '0.0',
'np.sin(np.pi*2*nodes[...,1]/size[1])*np.pi*2/size[1]', '0.0', '0.0']),
(['np.sin(np.pi*2*nodes[...,0]/size[0])','np.cos(np.pi*2*nodes[...,1]/size[1])','np.sin(np.pi*2*nodes[...,2]/size[2])',
'np.sin(np.pi*2*nodes[...,0]/size[0])','np.cos(np.pi*2*nodes[...,1]/size[1])','np.sin(np.pi*2*nodes[...,2]/size[2])',
'np.sin(np.pi*2*nodes[...,0]/size[0])','np.cos(np.pi*2*nodes[...,1]/size[1])','np.sin(np.pi*2*nodes[...,2]/size[2])'],
['0.0', '0.0', '0.0',
'0.0', '0.0', '0.0',
'0.0', '0.0', '0.0']),
(['5.0', '0.0', '0.0',
'0.0', '0.0', '0.0',
'0.0', '0.0', '2*np.cos(np.pi*2*nodes[...,1]/size[1])'],
['0.0', '0.0', '-2*np.pi*2/size[1]*np.sin(np.pi*2*nodes[...,1]/size[1])',
'0.0', '0.0', '0.0',
'0.0', '0.0', '0.0']),
([ '4*np.sin(np.pi*2*nodes[...,2]/size[2])',
'8*np.sin(np.pi*2*nodes[...,0]/size[0])',
'16*np.sin(np.pi*2*nodes[...,1]/size[1])'],
['16*np.pi*2/size[1]*np.cos(np.pi*2*nodes[...,1]/size[1])',
'4*np.pi*2/size[2]*np.cos(np.pi*2*nodes[...,2]/size[2])',
'8*np.pi*2/size[0]*np.cos(np.pi*2*nodes[...,0]/size[0])']),
(['0.0',
'np.cos(np.pi*2*nodes[...,0]/size[0])+5*np.cos(np.pi*2*nodes[...,2]/size[2])',
'0.0'],
['5*np.sin(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]',
'0.0',
'-np.sin(np.pi*2*nodes[...,0]/size[0])*np.pi*2/size[0]'])
]
@pytest.mark.parametrize('field_def,curl_def',curl_test_data)
def test_curl(self,field_def,curl_def):
size = np.random.random(3)+1.0
grid = np.random.randint(8,32,(3))
nodes = grid_filters.cell_coord0(grid,size)
my_locals = locals() # needed for list comprehension
field = np.stack([np.broadcast_to(eval(f,globals(),my_locals),grid) for f in field_def],axis=-1)
field = field.reshape(tuple(grid) + ((3,3) if len(field_def)==9 else (3,)))
curl = np.stack([np.broadcast_to(eval(c,globals(),my_locals),grid) for c in curl_def], axis=-1)
curl = curl.reshape(tuple(grid) + ((3,3) if len(curl_def)==9 else (3,)))
assert np.allclose(curl,grid_filters.curl(size,field))
div_test_data =[
(['np.sin(np.pi*2*nodes[...,0]/size[0])', '0.0', '0.0',
'0.0' , '0.0', '0.0',
'0.0' , '0.0', '0.0'],
['np.cos(np.pi*2*nodes[...,0]/size[0])*np.pi*2/size[0]','0.0', '0.0']),
(['0.0', '0.0', '0.0',
'0.0', 'np.cos(np.pi*2*nodes[...,1]/size[1])', '0.0',
'0.0', '0.0', '0.0'],
['0.0', '-np.sin(np.pi*2*nodes[...,1]/size[1])*np.pi*2/size[1]', '0.0']),
(['1.0', '0.0', '0.0',
'0.0', '0.0', '0.0',
'0.0', '0.0', '2*np.cos(np.pi*2*nodes[...,2]/size[2])' ],
['0.0', '0.0', '-2.0*np.pi*2/size[2]*np.sin(np.pi*2*nodes[...,2]/size[2])']
),
([ '23.0', '0.0', 'np.sin(np.pi*2*nodes[...,2]/size[2])',
'0.0', '100.0', 'np.sin(np.pi*2*nodes[...,2]/size[2])',
'0.0', '0.0', 'np.sin(np.pi*2*nodes[...,2]/size[2])'],
['np.cos(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]',\
'np.cos(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]', \
'np.cos(np.pi*2*nodes[...,2]/size[2])*np.pi*2/size[2]']),
(['400.0', '0.0', '0.0',
'np.sin(np.pi*2*nodes[...,0]/size[0])', 'np.sin(np.pi*2*nodes[...,1]/size[1])', 'np.sin(np.pi*2*nodes[...,2]/size[2])',
'0.0', '10.0', '6.0'],
['0.0','np.sum(np.cos(np.pi*2*nodes/size)*np.pi*2/size,axis=-1)', '0.0' ]),
(['np.sin(np.pi*2*nodes[...,0]/size[0])', '0.0', '0.0'],
['np.cos(np.pi*2*nodes[...,0]/size[0])*np.pi*2/size[0]',]),
(['0.0', 'np.cos(np.pi*2*nodes[...,1]/size[1])', '0.0' ],
['-np.sin(np.pi*2*nodes[...,1]/size[1])*np.pi*2/size[1]'])
]
@pytest.mark.parametrize('field_def,div_def',div_test_data)
def test_div(self,field_def,div_def):
size = np.random.random(3)+1.0
grid = np.random.randint(8,32,(3))
nodes = grid_filters.cell_coord0(grid,size)
my_locals = locals() # needed for list comprehension
field = np.stack([np.broadcast_to(eval(f,globals(),my_locals),grid) for f in field_def],axis=-1)
field = field.reshape(tuple(grid) + ((3,3) if len(field_def)==9 else (3,)))
div = np.stack([np.broadcast_to(eval(c,globals(),my_locals),grid) for c in div_def], axis=-1)
if len(div_def)==3:
div = div.reshape(tuple(grid) + ((3,)))
else:
div=div.reshape(tuple(grid))
assert np.allclose(div,grid_filters.divergence(size,field))

158
python/tests/test_mechanics.py
View File

@ -1,4 +1,6 @@
import pytest
import numpy as np
from damask import mechanics
class TestMechanics:
@ -7,127 +9,77 @@ class TestMechanics:
c = np.random.randint(n)
def test_vectorize_Cauchy(self):
P = np.random.random((self.n,3,3))
F = np.random.random((self.n,3,3))
assert np.allclose(mechanics.Cauchy(P,F)[self.c],
mechanics.Cauchy(P[self.c],F[self.c]))
@pytest.mark.parametrize('function',[mechanics.deviatoric_part,
mechanics.eigenvalues,
mechanics.eigenvectors,
mechanics.left_stretch,
mechanics.maximum_shear,
mechanics.Mises_strain,
mechanics.Mises_stress,
mechanics.right_stretch,
mechanics.rotational_part,
mechanics.spherical_part,
mechanics.symmetric,
mechanics.transpose,
])
def test_vectorize_1_arg(self,function):
epsilon = np.random.rand(self.n,3,3)
assert np.allclose(function(epsilon)[self.c],function(epsilon[self.c]))
def test_vectorize_deviatoric_part(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.deviatoric_part(x)[self.c],
mechanics.deviatoric_part(x[self.c]))
def test_vectorize_eigenvalues(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.eigenvalues(x)[self.c],
mechanics.eigenvalues(x[self.c]))
def test_vectorize_eigenvectors(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.eigenvectors(x)[self.c],
mechanics.eigenvectors(x[self.c]))
def test_vectorize_left_stretch(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.left_stretch(x)[self.c],
mechanics.left_stretch(x[self.c]))
def test_vectorize_maximum_shear(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.maximum_shear(x)[self.c],
mechanics.maximum_shear(x[self.c]))
def test_vectorize_Mises_strain(self):
epsilon = np.random.random((self.n,3,3))
assert np.allclose(mechanics.Mises_strain(epsilon)[self.c],
mechanics.Mises_strain(epsilon[self.c]))
def test_vectorize_Mises_stress(self):
sigma = np.random.random((self.n,3,3))
assert np.allclose(mechanics.Mises_stress(sigma)[self.c],
mechanics.Mises_stress(sigma[self.c]))
def test_vectorize_PK2(self):
F = np.random.random((self.n,3,3))
P = np.random.random((self.n,3,3))
assert np.allclose(mechanics.PK2(P,F)[self.c],
mechanics.PK2(P[self.c],F[self.c]))
def test_vectorize_right_stretch(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.right_stretch(x)[self.c],
mechanics.right_stretch(x[self.c]))
def test_vectorize_rotational_part(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.rotational_part(x)[self.c],
mechanics.rotational_part(x[self.c]))
def test_vectorize_spherical_part(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.spherical_part(x,True)[self.c],
mechanics.spherical_part(x[self.c],True))
@pytest.mark.parametrize('function',[mechanics.Cauchy,
mechanics.PK2,
])
def test_vectorize_2_arg(self,function):
P = np.random.rand(self.n,3,3)
F = np.random.rand(self.n,3,3)
assert np.allclose(function(P,F)[self.c],function(P[self.c],F[self.c]))
def test_vectorize_strain_tensor(self):
F = np.random.random((self.n,3,3))
F = np.random.rand(self.n,3,3)
t = ['V','U'][np.random.randint(0,2)]
m = np.random.random()*10. -5.0
assert np.allclose(mechanics.strain_tensor(F,t,m)[self.c],
mechanics.strain_tensor(F[self.c],t,m))
def test_vectorize_symmetric(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.symmetric(x)[self.c],
mechanics.symmetric(x[self.c]))
def test_vectorize_transpose(self):
x = np.random.random((self.n,3,3))
assert np.allclose(mechanics.transpose(x)[self.c],
mechanics.transpose(x[self.c]))
def test_Cauchy(self):
"""Ensure Cauchy stress is symmetrized 1. Piola-Kirchhoff stress for no deformation."""
P = np.random.random((self.n,3,3))
assert np.allclose(mechanics.Cauchy(P,np.broadcast_to(np.eye(3),(self.n,3,3))),
mechanics.symmetric(P))
@pytest.mark.parametrize('function',[mechanics.Cauchy,
mechanics.PK2,
])
def test_stress_measures(self,function):
"""Ensure that all stress measures are equivalent for no deformation."""
P = np.random.rand(self.n,3,3)
assert np.allclose(function(P,np.broadcast_to(np.eye(3),(self.n,3,3))),mechanics.symmetric(P))
def test_deviatoric_part(self):
I_n = np.broadcast_to(np.eye(3),(self.n,3,3))
r = np.logical_not(I_n)*np.random.rand(self.n,3,3)
assert np.allclose(mechanics.deviatoric_part(I_n+r),r)
def test_polar_decomposition(self):
"""F = RU = VR."""
F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.random((self.n,3,3))
F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.rand(self.n,3,3)
R = mechanics.rotational_part(F)
V = mechanics.left_stretch(F)
U = mechanics.right_stretch(F)
assert np.allclose(np.matmul(R,U),
np.matmul(V,R))
def test_PK2(self):
"""Ensure 2. Piola-Kirchhoff stress is symmetrized 1. Piola-Kirchhoff stress for no deformation."""
P = np.random.random((self.n,3,3))
assert np.allclose(mechanics.PK2(P,np.broadcast_to(np.eye(3),(self.n,3,3))),
mechanics.symmetric(P))
def test_strain_tensor_no_rotation(self):
"""Ensure that left and right stretch give same results for no rotation."""
F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.random((self.n,3,3))
F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.rand(self.n,3,3)
m = np.random.random()*20.0-10.0
assert np.allclose(mechanics.strain_tensor(F,'U',m),
mechanics.strain_tensor(F,'V',m))
def test_strain_tensor_rotation_equivalence(self):
"""Ensure that left and right strain differ only by a rotation."""
F = np.broadcast_to(np.eye(3),[self.n,3,3]) + (np.random.random((self.n,3,3))*0.5 - 0.25)
F = np.broadcast_to(np.eye(3),[self.n,3,3]) + (np.random.rand(self.n,3,3)*0.5 - 0.25)
m = np.random.random()*5.0-2.5
assert np.allclose(np.linalg.det(mechanics.strain_tensor(F,'U',m)),
np.linalg.det(mechanics.strain_tensor(F,'V',m)))
def test_strain_tensor_rotation(self):
"""Ensure that pure rotation results in no strain."""
F = mechanics.rotational_part(np.random.random((self.n,3,3)))
F = mechanics.rotational_part(np.random.rand(self.n,3,3))
t = ['V','U'][np.random.randint(0,2)]
m = np.random.random()*2.0 - 1.0
assert np.allclose(mechanics.strain_tensor(F,t,m),
@ -139,21 +91,20 @@ class TestMechanics:
Should be +1, but random F might contain a reflection.
"""
x = np.random.random((self.n,3,3))
x = np.random.rand(self.n,3,3)
assert np.allclose(np.abs(np.linalg.det(mechanics.rotational_part(x))),
1.0)
def test_spherical_deviatoric_part(self):
"""Ensure that full tensor is sum of spherical and deviatoric part."""
x = np.random.random((self.n,3,3))
x = np.random.rand(self.n,3,3)
sph = mechanics.spherical_part(x,True)
assert np.allclose(sph + mechanics.deviatoric_part(x),
x)
def test_deviatoric_Mises(self):
"""Ensure that Mises equivalent stress depends only on deviatoric part."""
x = np.random.random((self.n,3,3))
x = np.random.rand(self.n,3,3)
full = mechanics.Mises_stress(x)
dev = mechanics.Mises_stress(mechanics.deviatoric_part(x))
assert np.allclose(full,
@ -161,7 +112,7 @@ class TestMechanics:
def test_spherical_mapping(self):
"""Ensure that mapping to tensor is correct."""
x = np.random.random((self.n,3,3))
x = np.random.rand(self.n,3,3)
tensor = mechanics.spherical_part(x,True)
scalar = mechanics.spherical_part(x)
assert np.allclose(np.linalg.det(tensor),
@ -169,35 +120,32 @@ class TestMechanics:
def test_spherical_Mises(self):
"""Ensure that Mises equivalent strrain of spherical strain is 0."""
x = np.random.random((self.n,3,3))
x = np.random.rand(self.n,3,3)
sph = mechanics.spherical_part(x,True)
assert np.allclose(mechanics.Mises_strain(sph),
0.0)
def test_symmetric(self):
"""Ensure that a symmetric tensor is half of the sum of a tensor and its transpose."""
x = np.random.random((self.n,3,3))
x = np.random.rand(self.n,3,3)
assert np.allclose(mechanics.symmetric(x)*2.0,
mechanics.transpose(x)+x)
def test_transpose(self):
"""Ensure that a symmetric tensor equals its transpose."""
x = mechanics.symmetric(np.random.random((self.n,3,3)))
x = mechanics.symmetric(np.random.rand(self.n,3,3))
assert np.allclose(mechanics.transpose(x),
x)
def test_Mises(self):
"""Ensure that equivalent stress is 3/2 of equivalent strain."""
x = np.random.random((self.n,3,3))
x = np.random.rand(self.n,3,3)
assert np.allclose(mechanics.Mises_stress(x)/mechanics.Mises_strain(x),
1.5)
def test_eigenvalues(self):
"""Ensure that the characteristic polynomial can be solved."""
A = mechanics.symmetric(np.random.random((self.n,3,3)))
A = mechanics.symmetric(np.random.rand(self.n,3,3))
lambd = mechanics.eigenvalues(A)
s = np.random.randint(self.n)
for i in range(3):
@ -205,7 +153,7 @@ class TestMechanics:
def test_eigenvalues_and_vectors(self):
"""Ensure that eigenvalues and -vectors are the solution to the characteristic polynomial."""
A = mechanics.symmetric(np.random.random((self.n,3,3)))
A = mechanics.symmetric(np.random.rand(self.n,3,3))
lambd = mechanics.eigenvalues(A)
x = mechanics.eigenvectors(A)
s = np.random.randint(self.n)
@ -214,12 +162,12 @@ class TestMechanics:
def test_eigenvectors_RHS(self):
"""Ensure that RHS coordinate system does only change sign of determinant."""
A = mechanics.symmetric(np.random.random((self.n,3,3)))
A = mechanics.symmetric(np.random.rand(self.n,3,3))
LRHS = np.linalg.det(mechanics.eigenvectors(A,RHS=False))
RHS = np.linalg.det(mechanics.eigenvectors(A,RHS=True))
assert np.allclose(np.abs(LRHS),RHS)
def test_spherical_no_shear(self):
"""Ensure that sherical stress has max shear of 0.0."""
A = mechanics.spherical_part(mechanics.symmetric(np.random.random((self.n,3,3))),True)
A = mechanics.spherical_part(mechanics.symmetric(np.random.rand(self.n,3,3)),True)
assert np.allclose(mechanics.maximum_shear(A),0.0)

42
src/CPFEM.f90
View File

@ -10,6 +10,7 @@ module CPFEM
use FEsolving
use math
use rotations
use YAML_types
use discretization_marc
use material
use config
@ -73,28 +74,25 @@ subroutine CPFEM_initAll(el,ip)
integer(pInt), intent(in) :: el, & !< FE el number
ip !< FE integration point number
!$OMP CRITICAL(init)
if (.not. CPFEM_init_done) then
call DAMASK_interface_init
call prec_init
call IO_init
call numerics_init
call debug_init
call config_init
call math_init
call rotations_init
call HDF5_utilities_init
call results_init
call discretization_marc_init(ip, el)
call lattice_init
call material_init
call constitutive_init
call crystallite_init
call homogenization_init
call CPFEM_init
CPFEM_init_done = .true.
endif
!$OMP END CRITICAL(init)
CPFEM_init_done = .true.
call DAMASK_interface_init
call prec_init
call IO_init
call numerics_init
call debug_init
call config_init
call math_init
call rotations_init
call YAML_types_init
call HDF5_utilities_init
call results_init
call discretization_marc_init(ip, el)
call lattice_init
call material_init
call constitutive_init
call crystallite_init
call homogenization_init
call CPFEM_init
end subroutine CPFEM_initAll

2
src/CPFEM2.f90
View File

@ -11,6 +11,7 @@ module CPFEM2
use FEsolving
use math
use rotations
use YAML_types
use material
use lattice
use IO
@ -50,6 +51,7 @@ subroutine CPFEM_initAll
call config_init
call math_init
call rotations_init
call YAML_types_init
call lattice_init
call HDF5_utilities_init
call results_init

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
!$ 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)
!$ 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
if (lovl == 4 ) then ! jacobian requested by marc
if (timinc < theDelta .and. theInc == inc .and. lastLovl /= lovl) & ! first after cutback

174
src/IO.f90
View File

@ -29,9 +29,13 @@ module IO
IO_getTag, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue, &
IO_intValue, &
IO_floatValue, &
IO_lc, &
IO_rmComment, &
IO_stringAsInt, &
IO_stringAsFloat, &
IO_stringAsBool, &
IO_error, &
IO_warning
@ -250,7 +254,7 @@ integer function IO_intValue(string,chunkPos,myChunk)
integer, dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string
integer, intent(in) :: myChunk !< position number of desired chunk
IO_intValue = verifyIntValue(IO_stringValue(string,chunkPos,myChunk))
IO_intValue = IO_stringAsInt(IO_stringValue(string,chunkPos,myChunk))
end function IO_intValue
@ -264,7 +268,7 @@ real(pReal) function IO_floatValue(string,chunkPos,myChunk)
integer, dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string
integer, intent(in) :: myChunk !< position number of desired chunk
IO_floatValue = verifyFloatValue(IO_stringValue(string,chunkPos,myChunk))
IO_floatValue = IO_stringAsFloat(IO_stringValue(string,chunkPos,myChunk))
end function IO_floatValue
@ -294,6 +298,88 @@ pure function IO_lc(string)
end function IO_lc
!--------------------------------------------------------------------------------------------------
! @brief Remove comments (characters beyond '#') and trailing space
! ToDo: Discuss name (the trim aspect is not clear)
!--------------------------------------------------------------------------------------------------
function IO_rmComment(line)
character(len=*), intent(in) :: line
character(len=:), allocatable :: IO_rmComment
integer :: split
split = index(line,IO_COMMENT)
if (split == 0) then
IO_rmComment = trim(line)
else
IO_rmComment = trim(line(:split-1))
endif
end function IO_rmComment
!--------------------------------------------------------------------------------------------------
!> @brief return verified integer value in given string
!--------------------------------------------------------------------------------------------------
integer function IO_stringAsInt(string)
character(len=*), intent(in) :: string !< string for conversion to int value
integer :: readStatus
character(len=*), parameter :: VALIDCHARS = '0123456789+- '
valid: if (verify(string,VALIDCHARS) == 0) then
read(string,*,iostat=readStatus) IO_stringAsInt
if (readStatus /= 0) call IO_error(111,ext_msg=string)
else valid
IO_stringAsInt = 0
call IO_error(111,ext_msg=string)
endif valid
end function IO_stringAsInt
!--------------------------------------------------------------------------------------------------
!> @brief return verified float value in given string
!--------------------------------------------------------------------------------------------------
real(pReal) function IO_stringAsFloat(string)
character(len=*), intent(in) :: string !< string for conversion to float value
integer :: readStatus
character(len=*), parameter :: VALIDCHARS = '0123456789eE.+- '
valid: if (verify(string,VALIDCHARS) == 0) then
read(string,*,iostat=readStatus) IO_stringAsFloat
if (readStatus /= 0) call IO_error(112,ext_msg=string)
else valid
IO_stringAsFloat = 0.0_pReal
call IO_error(112,ext_msg=string)
endif valid
end function IO_stringAsFloat
!--------------------------------------------------------------------------------------------------
!> @brief return verified logical value in given string
!--------------------------------------------------------------------------------------------------
logical function IO_stringAsBool(string)
character(len=*), intent(in) :: string !< string for conversion to int value
if (trim(adjustl(string)) == 'True') then
IO_stringAsBool = .true.
elseif (trim(adjustl(string)) == 'False') then
IO_stringAsBool = .false.
else
IO_stringAsBool = .false.
call IO_error(113,ext_msg=string)
endif
end function IO_stringAsBool
!--------------------------------------------------------------------------------------------------
!> @brief write error statements to standard out and terminate the Marc/spectral run with exit #9xxx
!--------------------------------------------------------------------------------------------------
@ -335,7 +421,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'invalid character for int:'
case (112)
msg = 'invalid character for float:'
case (113)
msg = 'invalid character for logical:'
!--------------------------------------------------------------------------------------------------
! lattice error messages
case (130)
@ -606,51 +693,6 @@ subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
end subroutine IO_warning
!--------------------------------------------------------------------------------------------------
! internal helper functions
!--------------------------------------------------------------------------------------------------
!> @brief returns verified integer value in given string
!--------------------------------------------------------------------------------------------------
integer function verifyIntValue(string)
character(len=*), intent(in) :: string !< string for conversion to int value
integer :: readStatus
character(len=*), parameter :: VALIDCHARS = '0123456789+- '
valid: if (verify(string,VALIDCHARS) == 0) then
read(string,*,iostat=readStatus) verifyIntValue
if (readStatus /= 0) call IO_error(111,ext_msg=string)
else valid
verifyIntValue = 0
call IO_error(111,ext_msg=string)
endif valid
end function verifyIntValue
!--------------------------------------------------------------------------------------------------
!> @brief returns verified float value in given string
!--------------------------------------------------------------------------------------------------
real(pReal) function verifyFloatValue(string)
character(len=*), intent(in) :: string !< string for conversion to float value
integer :: readStatus
character(len=*), parameter :: VALIDCHARS = '0123456789eE.+- '
valid: if (verify(string,VALIDCHARS) == 0) then
read(string,*,iostat=readStatus) verifyFloatValue
if (readStatus /= 0) call IO_error(112,ext_msg=string)
else valid
verifyFloatValue = 0.0_pReal
call IO_error(112,ext_msg=string)
endif valid
end function verifyFloatValue
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some IO functions
!--------------------------------------------------------------------------------------------------
@ -659,14 +701,19 @@ subroutine unitTest
integer, dimension(:), allocatable :: chunkPos
character(len=:), allocatable :: str
if(dNeq(1.0_pReal, verifyFloatValue('1.0'))) call IO_error(0,ext_msg='verifyFloatValue')
if(dNeq(1.0_pReal, verifyFloatValue('1e0'))) call IO_error(0,ext_msg='verifyFloatValue')
if(dNeq(0.1_pReal, verifyFloatValue('1e-1'))) call IO_error(0,ext_msg='verifyFloatValue')
if(dNeq(1.0_pReal, IO_stringAsFloat('1.0'))) call IO_error(0,ext_msg='IO_stringAsFloat')
if(dNeq(1.0_pReal, IO_stringAsFloat('1e0'))) call IO_error(0,ext_msg='IO_stringAsFloat')
if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1'))) call IO_error(0,ext_msg='IO_stringAsFloat')
if(3112019 /= verifyIntValue( '3112019')) call IO_error(0,ext_msg='verifyIntValue')
if(3112019 /= verifyIntValue(' 3112019')) call IO_error(0,ext_msg='verifyIntValue')
if(-3112019 /= verifyIntValue('-3112019')) call IO_error(0,ext_msg='verifyIntValue')
if(3112019 /= verifyIntValue('+3112019 ')) call IO_error(0,ext_msg='verifyIntValue')
if(3112019 /= IO_stringAsInt( '3112019')) call IO_error(0,ext_msg='IO_stringAsInt')
if(3112019 /= IO_stringAsInt(' 3112019')) call IO_error(0,ext_msg='IO_stringAsInt')
if(-3112019 /= IO_stringAsInt('-3112019')) call IO_error(0,ext_msg='IO_stringAsInt')
if(3112019 /= IO_stringAsInt('+3112019 ')) call IO_error(0,ext_msg='IO_stringAsInt')
if(.not. IO_stringAsBool(' True')) call IO_error(0,ext_msg='IO_stringAsBool')
if(.not. IO_stringAsBool(' True ')) call IO_error(0,ext_msg='IO_stringAsBool')
if( IO_stringAsBool(' False')) call IO_error(0,ext_msg='IO_stringAsBool')
if( IO_stringAsBool('False')) call IO_error(0,ext_msg='IO_stringAsBool')
if(any([1,1,1] /= IO_stringPos('a'))) call IO_error(0,ext_msg='IO_stringPos')
if(any([2,2,3,5,5] /= IO_stringPos(' aa b'))) call IO_error(0,ext_msg='IO_stringPos')
@ -683,6 +730,21 @@ subroutine unitTest
if(.not. IO_isBlank(' #isBlank')) call IO_error(0,ext_msg='IO_isBlank/2')
if( IO_isBlank(' i#s')) call IO_error(0,ext_msg='IO_isBlank/3')
str = IO_rmComment('#')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/1')
str = IO_rmComment(' #')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/2')
str = IO_rmComment(' # ')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/3')
str = IO_rmComment(' # a')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/4')
str = IO_rmComment(' # a')
if (str /= '' .or. len(str) /= 0) call IO_error(0,ext_msg='IO_rmComment/5')
str = IO_rmComment(' a#')
if (str /= ' a' .or. len(str) /= 2) call IO_error(0,ext_msg='IO_rmComment/6')
str = IO_rmComment(' ab #')
if (str /= ' ab'.or. len(str) /= 3) call IO_error(0,ext_msg='IO_rmComment/7')
end subroutine unitTest
end module IO

201
src/Lambert.f90
View File

@ -1,201 +0,0 @@
! ###################################################################
! Copyright (c) 2013-2015, Marc De Graef/Carnegie Mellon University
! Modified 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH
! All rights reserved.
!
! Redistribution and use in source and binary forms, with or without modification, are
! permitted provided that the following conditions are met:
!
! - Redistributions of source code must retain the above copyright notice, this list
! of conditions and the following disclaimer.
! - Redistributions in binary form must reproduce the above copyright notice, this
! list of conditions and the following disclaimer in the documentation and/or
! other materials provided with the distribution.
! - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
! of its contributors may be used to endorse or promote products derived from
! this software without specific prior written permission.
!
! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
! AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
! IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
! ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
! LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
! DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
! CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
! OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
! USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
! ###################################################################
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Mapping homochoric <-> cubochoric
!
!> @details
!> D. Rosca, A. Morawiec, and M. De Graef. “A new method of constructing a grid
!> in the space of 3D rotations and its applications to texture analysis”.
!> Modeling and Simulations in Materials Science and Engineering 22, 075013 (2014).
!--------------------------------------------------------------------------
module Lambert
use prec
use math
implicit none
private
real(pReal), parameter :: &
SPI = sqrt(PI), &
PREF = sqrt(6.0_pReal/PI), &
A = PI**(5.0_pReal/6.0_pReal)/6.0_pReal**(1.0_pReal/6.0_pReal), &
AP = PI**(2.0_pReal/3.0_pReal), &
SC = A/AP, &
BETA = A/2.0_pReal, &
R1 = (3.0_pReal*PI/4.0_pReal)**(1.0_pReal/3.0_pReal), &
R2 = sqrt(2.0_pReal), &
PI12 = PI/12.0_pReal, &
PREK = R1 * 2.0_pReal**(1.0_pReal/4.0_pReal)/BETA
public :: &
Lambert_CubeToBall, &
Lambert_BallToCube
contains
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief map from 3D cubic grid to 3D ball
!--------------------------------------------------------------------------
pure function Lambert_CubeToBall(cube) result(ball)
real(pReal), intent(in), dimension(3) :: cube
real(pReal), dimension(3) :: ball, LamXYZ, XYZ
real(pReal), dimension(2) :: T
real(pReal) :: c, s, q
real(pReal), parameter :: eps = 1.0e-8_pReal
integer, dimension(3) :: p
integer, dimension(2) :: order
if (maxval(abs(cube)) > AP/2.0+eps) then
ball = IEEE_value(cube,IEEE_positive_inf)
return
end if
! transform to the sphere grid via the curved square, and intercept the zero point
center: if (all(dEq0(cube))) then
ball = 0.0_pReal
else center
! get pyramide and scale by grid parameter ratio
p = GetPyramidOrder(cube)
XYZ = cube(p) * sc
! intercept all the points along the z-axis
special: if (all(dEq0(XYZ(1:2)))) then
LamXYZ = [ 0.0_pReal, 0.0_pReal, pref * XYZ(3) ]
else special
order = merge( [2,1], [1,2], abs(XYZ(2)) <= abs(XYZ(1))) ! order of absolute values of XYZ
q = PI12 * XYZ(order(1))/XYZ(order(2)) ! smaller by larger
c = cos(q)
s = sin(q)
q = prek * XYZ(order(2))/ sqrt(R2-c)
T = [ (R2*c - 1.0), R2 * s] * q
! transform to sphere grid (inverse Lambert)
! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero]
c = sum(T**2)
s = Pi * c/(24.0*XYZ(3)**2)
c = sPi * c / sqrt(24.0_pReal) / XYZ(3)
q = sqrt( 1.0 - s )
LamXYZ = [ T(order(2)) * q, T(order(1)) * q, pref * XYZ(3) - c ]
endif special
! reverse the coordinates back to order according to the original pyramid number
ball = LamXYZ(p)
endif center
end function Lambert_CubeToBall
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief map from 3D ball to 3D cubic grid
!--------------------------------------------------------------------------
pure function Lambert_BallToCube(xyz) result(cube)
real(pReal), intent(in), dimension(3) :: xyz
real(pReal), dimension(3) :: cube, xyz1, xyz3
real(pReal), dimension(2) :: Tinv, xyz2
real(pReal) :: rs, qxy, q2, sq2, q, tt
integer, dimension(3) :: p
rs = norm2(xyz)
if (rs > R1) then
cube = IEEE_value(cube,IEEE_positive_inf)
return
endif
center: if (all(dEq0(xyz))) then
cube = 0.0_pReal
else center
p = GetPyramidOrder(xyz)
xyz3 = xyz(p)
! inverse M_3
xyz2 = xyz3(1:2) * sqrt( 2.0*rs/(rs+abs(xyz3(3))) )
! inverse M_2
qxy = sum(xyz2**2)
special: if (dEq0(qxy)) then
Tinv = 0.0_pReal
else special
q2 = qxy + maxval(abs(xyz2))**2
sq2 = sqrt(q2)
q = (beta/R2/R1) * sqrt(q2*qxy/(q2-maxval(abs(xyz2))*sq2))
tt = (minval(abs(xyz2))**2+maxval(abs(xyz2))*sq2)/R2/qxy
Tinv = q * sign(1.0_pReal,xyz2) * merge([ 1.0_pReal, acos(math_clip(tt,-1.0_pReal,1.0_pReal))/PI12], &
[ acos(math_clip(tt,-1.0_pReal,1.0_pReal))/PI12, 1.0_pReal], &
abs(xyz2(2)) <= abs(xyz2(1)))
endif special
! inverse M_1
xyz1 = [ Tinv(1), Tinv(2), sign(1.0_pReal,xyz3(3)) * rs / pref ] /sc
! reverse the coordinates back to order according to the original pyramid number
cube = xyz1(p)
endif center
end function Lambert_BallToCube
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief determine to which pyramid a point in a cubic grid belongs
!--------------------------------------------------------------------------
pure function GetPyramidOrder(xyz)
real(pReal),intent(in),dimension(3) :: xyz
integer, dimension(3) :: GetPyramidOrder
if (((abs(xyz(1)) <= xyz(3)).and.(abs(xyz(2)) <= xyz(3))) .or. &
((abs(xyz(1)) <= -xyz(3)).and.(abs(xyz(2)) <= -xyz(3)))) then
GetPyramidOrder = [1,2,3]
else if (((abs(xyz(3)) <= xyz(1)).and.(abs(xyz(2)) <= xyz(1))) .or. &
((abs(xyz(3)) <= -xyz(1)).and.(abs(xyz(2)) <= -xyz(1)))) then
GetPyramidOrder = [2,3,1]
else if (((abs(xyz(1)) <= xyz(2)).and.(abs(xyz(3)) <= xyz(2))) .or. &
((abs(xyz(1)) <= -xyz(2)).and.(abs(xyz(3)) <= -xyz(2)))) then
GetPyramidOrder = [3,1,2]
else
GetPyramidOrder = -1 ! should be impossible, but might simplify debugging
end if
end function GetPyramidOrder
end module Lambert

1044
src/YAML_types.f90 Normal file
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File diff suppressed because it is too large Load Diff

2
src/commercialFEM_fileList.f90
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@ -7,12 +7,12 @@
#include "numerics.f90"
#include "debug.f90"
#include "list.f90"
#include "YAML_types.f90"
#include "future.f90"
#include "config.f90"
#include "LAPACK_interface.f90"
#include "math.f90"
#include "quaternions.f90"
#include "Lambert.f90"
#include "rotations.f90"
#include "FEsolving.f90"
#include "element.f90"

74
src/constitutive.f90
View File

@ -327,7 +327,7 @@ module constitutive
constitutive_initialFi, &
constitutive_SandItsTangents, &
constitutive_collectDotState, &
constitutive_collectDeltaState, &
constitutive_deltaState, &
constitutive_results
contains
@ -709,12 +709,14 @@ end subroutine constitutive_hooke_SandItsTangents
!--------------------------------------------------------------------------------------------------
!> @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) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
el, & !< element
phase, &
of
real(pReal), intent(in) :: &
subdt !< timestep
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
tme, & !< thermal member position
i, & !< counter in source loop
instance, of
instance
logical :: broken
ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el)
of = material_phasememberAt(ipc,ip,el)
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
instance = phase_plasticityInstance(phase)
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
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, &
instance,of,ip,el)
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
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)
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
broken = broken .or. any(IEEE_is_NaN(sourceState(phase)%p(i)%dotState(:,of)))
enddo SourceLoop
end subroutine constitutive_collectDotState
end function constitutive_collectDotState
!--------------------------------------------------------------------------------------------------
!> @brief for constitutive models having an instantaneous change of state
!> 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) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
el, & !< element
phase, &
of
real(pReal), intent(in), dimension(3,3) :: &
S, & !< 2nd Piola Kirchhoff stress
Fe, & !< elastic deformation gradient
@ -802,35 +809,62 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
Mp
integer :: &
i, &
instance, of
instance, &
myOffset, &
mySize
logical :: &
broken
Mp = matmul(matmul(transpose(Fi),Fi),S)
of = material_phasememberAt(ipc,ip,el)
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
instance = phase_plasticityInstance(phase)
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
plasticityType: select case (phase_plasticity(phase))
case (PLASTICITY_KINEHARDENING_ID) plasticityType
call plastic_kinehardening_deltaState(Mp,instance,of)
broken = any(IEEE_is_NaN(plasticState(phase)%deltaState(:,of)))
case (PLASTICITY_NONLOCAL_ID) plasticityType
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
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
call source_damage_isoBrittle_deltaState (constitutive_homogenizedC(ipc,ip,el), Fe, &
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
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
sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0)
call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
!--------------------------------------------------------------------------------------------------
! 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
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

2
src/constitutive_plastic_isotropic.f90
View File

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

305
src/constitutive_plastic_nonlocal.f90
View File

@ -320,6 +320,7 @@ module subroutine plastic_nonlocal_init
prm%fEdgeMultiplication = config%getFloat('edgemultiplication')
prm%shortRangeStressCorrection = config%keyExists('/shortrangestresscorrection/')
!--------------------------------------------------------------------------------------------------
! sanity checks
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
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
st0%rho => plasticState(p)%state0 (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:)
@ -961,39 +962,24 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
integer :: &
ph, &
neighbor_instance, & !< instance of my neighbor's plasticity
ns, & !< short notation for the total number of active slip systems
c, & !< character of dislocation
n, & !< index of my current neighbor
neighbor_el, & !< element number of my neighbor
neighbor_ip, & !< integration point of my neighbor
neighbor_n, & !< neighbor index pointing to me when looking from my neighbor
opposite_neighbor, & !< index of my opposite neighbor
opposite_ip, & !< ip of my opposite neighbor
opposite_el, & !< element index of my opposite neighbor
opposite_n, & !< neighbor index pointing to me when looking from my opposite neighbor
t, & !< type of dislocation
no,& !< neighbor offset shortcut
np,& !< neighbor phase shortcut
topp, & !< type of dislocation with opposite sign to t
s !< index of my current slip system
real(pReal), dimension(param(instance)%sum_N_sl,10) :: &
rho, &
rho0, & !< dislocation density at beginning of time step
rhoDot, & !< density evolution
rhoDotMultiplication, & !< density evolution by multiplication
rhoDotFlux, & !< density evolution by flux
rhoDotSingle2DipoleGlide, & !< density evolution by dipole formation (by glide)
rhoDotAthermalAnnihilation, & !< density evolution by athermal annihilation
rhoDotThermalAnnihilation !< density evolution by thermal annihilation
real(pReal), dimension(param(instance)%sum_N_sl,8) :: &
rhoSgl, & !< current single dislocation densities (positive/negative screw and edge without dipoles)
neighbor_rhoSgl0, & !< current single dislocation densities of neighboring ip (positive/negative screw and edge without dipoles)
my_rhoSgl0 !< single dislocation densities of central ip (positive/negative screw and edge without dipoles)
real(pReal), dimension(param(instance)%sum_N_sl,4) :: &
v, & !< current dislocation glide velocity
v0, &
neighbor_v0, & !< dislocation glide velocity of enighboring ip
gdot !< shear rates
real(pReal), dimension(param(instance)%sum_N_sl) :: &
tau, & !< current resolved shear stress
@ -1002,23 +988,7 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
rhoDip, & !< current dipole dislocation densities (screw and edge dipoles)
dLower, & !< minimum stable dipole distance for edges and screws
dUpper !< current maximum stable dipole distance for edges and screws
real(pReal), dimension(3,param(instance)%sum_N_sl,4) :: &
m !< direction of dislocation motion
real(pReal), dimension(3,3) :: &
my_F, & !< my total deformation gradient
neighbor_F, & !< total deformation gradient of my neighbor
my_Fe, & !< my elastic deformation gradient
neighbor_Fe, & !< elastic deformation gradient of my neighbor
Favg !< average total deformation gradient of me and my neighbor
real(pReal), dimension(3) :: &
normal_neighbor2me, & !< interface normal pointing from my neighbor to me in neighbor's lattice configuration
normal_neighbor2me_defConf, & !< interface normal pointing from my neighbor to me in shared deformed configuration
normal_me2neighbor, & !< interface normal pointing from me to my neighbor in my lattice configuration
normal_me2neighbor_defConf !< interface normal pointing from me to my neighbor in shared deformed configuration
real(pReal) :: &
area, & !< area of the current interface
transmissivity, & !< overall transmissivity of dislocation flux to neighboring material point
lineLength, & !< dislocation line length leaving the current interface
selfDiffusion !< self diffusion
ph = material_phaseAt(1,el)
@ -1091,6 +1061,172 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
* sqrt(stt%rho_forest(:,of)) / prm%lambda0 / prm%burgers, 2, 4)
endif isBCC
forall (s = 1:ns, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,instance),of)
!****************************************************************************
!*** calculate dipole formation and annihilation
!*** formation by glide
do c = 1,2
rhoDotSingle2DipoleGlide(:,2*c-1) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile
+ rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile
+ abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) ! positive mobile --> negative immobile
rhoDotSingle2DipoleGlide(:,2*c) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile
+ rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile
+ abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c))) ! negative mobile --> positive immobile
rhoDotSingle2DipoleGlide(:,2*c+3) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* rhoSgl(:,2*c+3) * abs(gdot(:,2*c)) ! negative mobile --> positive immobile
rhoDotSingle2DipoleGlide(:,2*c+4) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* rhoSgl(:,2*c+4) * abs(gdot(:,2*c-1)) ! positive mobile --> negative immobile
rhoDotSingle2DipoleGlide(:,c+8) = abs(rhoDotSingle2DipoleGlide(:,2*c+3)) &
+ abs(rhoDotSingle2DipoleGlide(:,2*c+4)) &
- rhoDotSingle2DipoleGlide(:,2*c-1) &
- rhoDotSingle2DipoleGlide(:,2*c)
enddo
!*** athermal annihilation
rhoDotAthermalAnnihilation = 0.0_pReal
forall (c=1:2) &
rhoDotAthermalAnnihilation(:,c+8) = -2.0_pReal * dLower(:,c) / prm%burgers &
* ( 2.0_pReal * (rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) + rhoSgl(:,2*c) * abs(gdot(:,2*c-1))) & ! was single hitting single
+ 2.0_pReal * (abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c)) + abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) & ! was single hitting immobile single or was immobile single hit by single
+ rhoDip(:,c) * (abs(gdot(:,2*c-1)) + abs(gdot(:,2*c)))) ! single knocks dipole constituent
! annihilated screw dipoles leave edge jogs behind on the colinear system
if (lattice_structure(ph) == LATTICE_fcc_ID) &
forall (s = 1:ns, prm%colinearSystem(s) > 0) &
rhoDotAthermalAnnihilation(prm%colinearSystem(s),1:2) = - rhoDotAthermalAnnihilation(s,10) &
* 0.25_pReal * sqrt(stt%rho_forest(s,of)) * (dUpper(s,2) + dLower(s,2)) * prm%edgeJogFactor
!*** thermally activated annihilation of edge dipoles by climb
rhoDotThermalAnnihilation = 0.0_pReal
selfDiffusion = prm%Dsd0 * exp(-prm%selfDiffusionEnergy / (kB * Temperature))
vClimb = prm%atomicVolume * selfDiffusion * prm%mu &
/ ( kB * Temperature * PI * (1.0_pReal-prm%nu) * (dUpper(:,1) + dLower(:,1)))
forall (s = 1:ns, dUpper(s,1) > dLower(s,1)) &
rhoDotThermalAnnihilation(s,9) = max(- 4.0_pReal * rhoDip(s,1) * vClimb(s) / (dUpper(s,1) - dLower(s,1)), &
- rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) &
- rhoDotSingle2DipoleGlide(s,9)) ! make sure that we do not annihilate more dipoles than we have
rhoDot = rhoDotFlux(F,Fp,timestep, instance,of,ip,el) &
+ rhoDotMultiplication &
+ rhoDotSingle2DipoleGlide &
+ rhoDotAthermalAnnihilation &
+ rhoDotThermalAnnihilation
if ( any(rho(:,mob) + rhoDot(:,1:4) * timestep < -prm%atol_rho) &
.or. any(rho(:,dip) + rhoDot(:,9:10) * timestep < -prm%atol_rho)) then
#ifdef DEBUG
if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0) then
write(6,'(a,i5,a,i2)') '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
write(6,'(a)') '<< CONST >> enforcing cutback !!!'
endif
#endif
plasticState(ph)%dotState = IEEE_value(1.0_pReal,IEEE_quiet_NaN)
else
dot%rho(:,of) = pack(rhoDot,.true.)
dot%gamma(:,of) = sum(gdot,2)
endif
end associate
end subroutine plastic_nonlocal_dotState
!---------------------------------------------------------------------------------------------------
!> @brief calculates the rate of change of microstructure
!---------------------------------------------------------------------------------------------------
function rhoDotFlux(F,Fp,timestep, instance,of,ip,el)
real(pReal), dimension(3,3,homogenization_maxNgrains,discretization_nIP,discretization_nElem), intent(in) :: &
F, & !< elastic deformation gradient
Fp !< plastic deformation gradient
real(pReal), intent(in) :: &
timestep !< substepped crystallite time increment
integer, intent(in) :: &
instance, &
of, &
ip, & !< current integration point
el !< current element number
integer :: &
ph, &
neighbor_instance, & !< instance of my neighbor's plasticity
ns, & !< short notation for the total number of active slip systems
c, & !< character of dislocation
n, & !< index of my current neighbor
neighbor_el, & !< element number of my neighbor
neighbor_ip, & !< integration point of my neighbor
neighbor_n, & !< neighbor index pointing to me when looking from my neighbor
opposite_neighbor, & !< index of my opposite neighbor
opposite_ip, & !< ip of my opposite neighbor
opposite_el, & !< element index of my opposite neighbor
opposite_n, & !< neighbor index pointing to me when looking from my opposite neighbor
t, & !< type of dislocation
no,& !< neighbor offset shortcut
np,& !< neighbor phase shortcut
topp, & !< type of dislocation with opposite sign to t
s !< index of my current slip system
real(pReal), dimension(param(instance)%sum_N_sl,10) :: &
rho, &
rho0, & !< dislocation density at beginning of time step
rhoDotFlux !< density evolution by flux
real(pReal), dimension(param(instance)%sum_N_sl,8) :: &
rhoSgl, & !< current single dislocation densities (positive/negative screw and edge without dipoles)
neighbor_rhoSgl0, & !< current single dislocation densities of neighboring ip (positive/negative screw and edge without dipoles)
my_rhoSgl0 !< single dislocation densities of central ip (positive/negative screw and edge without dipoles)
real(pReal), dimension(param(instance)%sum_N_sl,4) :: &
v, & !< current dislocation glide velocity
v0, &
neighbor_v0, & !< dislocation glide velocity of enighboring ip
gdot !< shear rates
real(pReal), dimension(3,param(instance)%sum_N_sl,4) :: &
m !< direction of dislocation motion
real(pReal), dimension(3,3) :: &
my_F, & !< my total deformation gradient
neighbor_F, & !< total deformation gradient of my neighbor
my_Fe, & !< my elastic deformation gradient
neighbor_Fe, & !< elastic deformation gradient of my neighbor
Favg !< average total deformation gradient of me and my neighbor
real(pReal), dimension(3) :: &
normal_neighbor2me, & !< interface normal pointing from my neighbor to me in neighbor's lattice configuration
normal_neighbor2me_defConf, & !< interface normal pointing from my neighbor to me in shared deformed configuration
normal_me2neighbor, & !< interface normal pointing from me to my neighbor in my lattice configuration
normal_me2neighbor_defConf !< interface normal pointing from me to my neighbor in shared deformed configuration
real(pReal) :: &
area, & !< area of the current interface
transmissivity, & !< overall transmissivity of dislocation flux to neighboring material point
lineLength !< dislocation line length leaving the current interface
ph = material_phaseAt(1,el)
associate(prm => param(instance), &
dst => microstructure(instance), &
dot => dotState(instance), &
stt => state(instance))
ns = prm%sum_N_sl
gdot = 0.0_pReal
rho = getRho(instance,of,ip,el)
rhoSgl = rho(:,sgl)
rho0 = getRho0(instance,of,ip,el)
my_rhoSgl0 = rho0(:,sgl)
forall (s = 1:ns, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,instance),of) !ToDo: MD: I think we should use state0 here
gdot = rhoSgl(:,1:4) * v * spread(prm%burgers,2,4)
forall (s = 1:ns, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,instance),of)
!****************************************************************************
@ -1113,7 +1249,7 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
write(6,'(a)') '<< CONST >> enforcing cutback !!!'
endif
#endif
plasticState(ph)%dotState = IEEE_value(1.0_pReal,IEEE_quiet_NaN) ! -> return NaN and, hence, enforce cutback
rhoDotFlux = IEEE_value(1.0_pReal,IEEE_quiet_NaN) ! enforce cutback
return
endif
@ -1239,108 +1375,9 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
enddo neighbors
endif
!****************************************************************************
!*** calculate dipole formation and annihilation
!*** formation by glide
do c = 1,2
rhoDotSingle2DipoleGlide(:,2*c-1) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile
+ rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile
+ abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) ! positive mobile --> negative immobile
rhoDotSingle2DipoleGlide(:,2*c) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile
+ rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile
+ abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c))) ! negative mobile --> positive immobile
rhoDotSingle2DipoleGlide(:,2*c+3) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* rhoSgl(:,2*c+3) * abs(gdot(:,2*c)) ! negative mobile --> positive immobile
rhoDotSingle2DipoleGlide(:,2*c+4) = -2.0_pReal * dUpper(:,c) / prm%burgers &
* rhoSgl(:,2*c+4) * abs(gdot(:,2*c-1)) ! positive mobile --> negative immobile
rhoDotSingle2DipoleGlide(:,c+8) = abs(rhoDotSingle2DipoleGlide(:,2*c+3)) &
+ abs(rhoDotSingle2DipoleGlide(:,2*c+4)) &
- rhoDotSingle2DipoleGlide(:,2*c-1) &
- rhoDotSingle2DipoleGlide(:,2*c)
enddo
!*** athermal annihilation
rhoDotAthermalAnnihilation = 0.0_pReal
forall (c=1:2) &
rhoDotAthermalAnnihilation(:,c+8) = -2.0_pReal * dLower(:,c) / prm%burgers &
* ( 2.0_pReal * (rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) + rhoSgl(:,2*c) * abs(gdot(:,2*c-1))) & ! was single hitting single
+ 2.0_pReal * (abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c)) + abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) & ! was single hitting immobile single or was immobile single hit by single
+ rhoDip(:,c) * (abs(gdot(:,2*c-1)) + abs(gdot(:,2*c)))) ! single knocks dipole constituent
! annihilated screw dipoles leave edge jogs behind on the colinear system
if (lattice_structure(ph) == LATTICE_fcc_ID) &
forall (s = 1:ns, prm%colinearSystem(s) > 0) &
rhoDotAthermalAnnihilation(prm%colinearSystem(s),1:2) = - rhoDotAthermalAnnihilation(s,10) &
* 0.25_pReal * sqrt(stt%rho_forest(s,of)) * (dUpper(s,2) + dLower(s,2)) * prm%edgeJogFactor
!*** thermally activated annihilation of edge dipoles by climb
rhoDotThermalAnnihilation = 0.0_pReal
selfDiffusion = prm%Dsd0 * exp(-prm%selfDiffusionEnergy / (kB * Temperature))
vClimb = prm%atomicVolume * selfDiffusion * prm%mu &
/ ( kB * Temperature * PI * (1.0_pReal-prm%nu) * (dUpper(:,1) + dLower(:,1)))
forall (s = 1:ns, dUpper(s,1) > dLower(s,1)) &
rhoDotThermalAnnihilation(s,9) = max(- 4.0_pReal * rhoDip(s,1) * vClimb(s) / (dUpper(s,1) - dLower(s,1)), &
- rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) &
- rhoDotSingle2DipoleGlide(s,9)) ! make sure that we do not annihilate more dipoles than we have
rhoDot = rhoDotFlux &
+ rhoDotMultiplication &
+ rhoDotSingle2DipoleGlide &
+ rhoDotAthermalAnnihilation &
+ rhoDotThermalAnnihilation
#ifdef DEBUG
if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0 &
.and. ((debug_e == el .and. debug_i == ip)&
.or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0 )) then
write(6,'(a,/,4(12x,12(e12.5,1x),/))') '<< CONST >> dislocation multiplication', &
rhoDotMultiplication(:,1:4) * timestep
write(6,'(a,/,8(12x,12(e12.5,1x),/))') '<< CONST >> dislocation flux', &
rhoDotFlux(:,1:8) * timestep
write(6,'(a,/,10(12x,12(e12.5,1x),/))') '<< CONST >> dipole formation by glide', &
rhoDotSingle2DipoleGlide * timestep
write(6,'(a,/,10(12x,12(e12.5,1x),/))') '<< CONST >> athermal dipole annihilation', &
rhoDotAthermalAnnihilation * timestep
write(6,'(a,/,2(12x,12(e12.5,1x),/))') '<< CONST >> thermally activated dipole annihilation', &
rhoDotThermalAnnihilation(:,9:10) * timestep
write(6,'(a,/,10(12x,12(e12.5,1x),/))') '<< CONST >> total density change', &
rhoDot * timestep
write(6,'(a,/,10(12x,12(f12.5,1x),/))') '<< CONST >> relative density change', &
rhoDot(:,1:8) * timestep / (abs(stt%rho(:,sgl))+1.0e-10), &
rhoDot(:,9:10) * timestep / (stt%rho(:,dip)+1.0e-10)
write(6,*)
endif
#endif
if ( any(rho(:,mob) + rhoDot(:,1:4) * timestep < -prm%atol_rho) &
.or. any(rho(:,dip) + rhoDot(:,9:10) * timestep < -prm%atol_rho)) then
#ifdef DEBUG
if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0) then
write(6,'(a,i5,a,i2)') '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
write(6,'(a)') '<< CONST >> enforcing cutback !!!'
endif
#endif
plasticState(ph)%dotState = IEEE_value(1.0_pReal,IEEE_quiet_NaN)
else
dot%rho(:,of) = pack(rhoDot,.true.)
dot%gamma(:,of) = sum(gdot,2)
endif
end associate
end subroutine plastic_nonlocal_dotState
end function rhoDotFlux
!--------------------------------------------------------------------------------------------------

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
sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0)
call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
!--------------------------------------------------------------------------------------------------
! state aliases and initialization

718
src/crystallite.f90
View File

File diff suppressed because it is too large Load Diff

4
src/grid/grid_mech_FEM.f90
View File

@ -132,11 +132,11 @@ subroutine grid_mech_FEM_init
[grid(1)],[grid(2)],localK, &
mech_grid,ierr)
CHKERRQ(ierr)
call DMDASetUniformCoordinates(mech_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
CHKERRQ(ierr)
call SNESSetDM(mech_snes,mech_grid,ierr); CHKERRQ(ierr)
call DMsetFromOptions(mech_grid,ierr); CHKERRQ(ierr)
call DMsetUp(mech_grid,ierr); CHKERRQ(ierr)
call DMDASetUniformCoordinates(mech_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_current,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_lastInc,ierr); CHKERRQ(ierr)
call DMCreateGlobalVector(mech_grid,solution_rate ,ierr); CHKERRQ(ierr)

343
src/homogenization.f90
View File

@ -27,33 +27,22 @@ module homogenization
implicit none
private
!--------------------------------------------------------------------------------------------------
! General variables for the homogenization at a material point
logical, public :: &
terminallyIll = .false. !< at least one material point is terminally ill
real(pReal), dimension(:,:,:,:), allocatable, public :: &
materialpoint_F0, & !< def grad of IP at start of FE increment
materialpoint_F, & !< def grad of IP to be reached at end of FE increment
materialpoint_P !< first P--K stress of IP
real(pReal), dimension(:,:,:,:,:,:), allocatable, public :: &
materialpoint_dPdF !< tangent of first P--K stress at IP
real(pReal), dimension(:,:,:,:), allocatable :: &
materialpoint_subF0, & !< def grad of IP at beginning of homogenization increment
materialpoint_subF !< def grad of IP to be reached at end of homog inc
real(pReal), dimension(:,:), allocatable :: &
materialpoint_subFrac, &
materialpoint_subStep, &
materialpoint_subdt
logical, dimension(:,:), allocatable :: &
materialpoint_requested, &
materialpoint_converged
logical, dimension(:,:,:), allocatable :: &
materialpoint_doneAndHappy
!--------------------------------------------------------------------------------------------------
! General variables for the homogenization at a material point
real(pReal), dimension(:,:,:,:), allocatable, public :: &
materialpoint_F0, & !< def grad of IP at start of FE increment
materialpoint_F !< def grad of IP to be reached at end of FE increment
real(pReal), dimension(:,:,:,:), allocatable, public, protected :: &
materialpoint_P !< first P--K stress of IP
real(pReal), dimension(:,:,:,:,:,:), allocatable, public, protected :: &
materialpoint_dPdF !< tangent of first P--K stress at IP
type :: tNumerics
integer :: &
nMPstate !< materialpoint state loop limit
nMPstate !< materialpoint state loop limit
real(pReal) :: &
subStepMinHomog, & !< minimum (relative) size of sub-step allowed during cutback in homogenization
subStepSizeHomog, & !< size of first substep when cutback in homogenization
@ -161,15 +150,7 @@ subroutine homogenization_init
allocate(materialpoint_dPdF(3,3,3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
materialpoint_F0 = spread(spread(math_I3,3,discretization_nIP),4,discretization_nElem) ! initialize to identity
materialpoint_F = materialpoint_F0 ! initialize to identity
allocate(materialpoint_subF0(3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_subF(3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_P(3,3,discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_subFrac(discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_subStep(discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_subdt(discretization_nIP,discretization_nElem), source=0.0_pReal)
allocate(materialpoint_requested(discretization_nIP,discretization_nElem), source=.false.)
allocate(materialpoint_converged(discretization_nIP,discretization_nElem), source=.true.)
allocate(materialpoint_doneAndHappy(2,discretization_nIP,discretization_nElem), source=.true.)
write(6,'(/,a)') ' <<<+- homogenization init -+>>>'; flush(6)
@ -203,6 +184,14 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
e, & !< element number
mySource, &
myNgrains
real(pReal), dimension(discretization_nIP,discretization_nElem) :: &
subFrac, &
subStep
logical, dimension(discretization_nIP,discretization_nElem) :: &
requested, &
converged
logical, dimension(2,discretization_nIP,discretization_nElem) :: &
doneAndHappy
#ifdef DEBUG
if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0) then
@ -216,7 +205,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
#endif
!--------------------------------------------------------------------------------------------------
! initialize restoration points of ...
! initialize restoration points
do e = FEsolving_execElem(1),FEsolving_execElem(2)
myNgrains = homogenization_Ngrains(material_homogenizationAt(e))
do i = FEsolving_execIP(1),FEsolving_execIP(2);
@ -238,74 +227,60 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
enddo
materialpoint_subF0(1:3,1:3,i,e) = materialpoint_F0(1:3,1:3,i,e)
materialpoint_subFrac(i,e) = 0.0_pReal
materialpoint_subStep(i,e) = 1.0_pReal/num%subStepSizeHomog ! <<added to adopt flexibility in cutback size>>
materialpoint_converged(i,e) = .false. ! pretend failed step of twice the required size
materialpoint_requested(i,e) = .true. ! everybody requires calculation
subFrac(i,e) = 0.0_pReal
converged(i,e) = .false. ! pretend failed step ...
subStep(i,e) = 1.0_pReal/num%subStepSizeHomog ! ... larger then the requested calculation
requested(i,e) = .true. ! everybody requires calculation
if (homogState(material_homogenizationAt(e))%sizeState > 0) &
homogState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e)) = &
homogState(material_homogenizationAt(e))%State0( :,material_homogenizationMemberAt(i,e)) ! ...internal homogenization state
homogState(material_homogenizationAt(e))%State0( :,material_homogenizationMemberAt(i,e))
if (thermalState(material_homogenizationAt(e))%sizeState > 0) &
thermalState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e)) = &
thermalState(material_homogenizationAt(e))%State0( :,material_homogenizationMemberAt(i,e)) ! ...internal thermal state
thermalState(material_homogenizationAt(e))%State0( :,material_homogenizationMemberAt(i,e))
if (damageState(material_homogenizationAt(e))%sizeState > 0) &
damageState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e)) = &
damageState(material_homogenizationAt(e))%State0( :,material_homogenizationMemberAt(i,e)) ! ...internal damage state
damageState(material_homogenizationAt(e))%State0( :,material_homogenizationMemberAt(i,e))
enddo
enddo
NiterationHomog = 0
cutBackLooping: do while (.not. terminallyIll .and. &
any(materialpoint_subStep(:,FEsolving_execELem(1):FEsolving_execElem(2)) > num%subStepMinHomog))
any(subStep(:,FEsolving_execELem(1):FEsolving_execElem(2)) > num%subStepMinHomog))
!$OMP PARALLEL DO PRIVATE(myNgrains)
elementLooping1: do e = FEsolving_execElem(1),FEsolving_execElem(2)
myNgrains = homogenization_Ngrains(material_homogenizationAt(e))
IpLooping1: do i = FEsolving_execIP(1),FEsolving_execIP(2)
converged: if (materialpoint_converged(i,e)) then
if (converged(i,e)) then
#ifdef DEBUG
if (iand(debug_level(debug_homogenization), debug_levelExtensive) /= 0 &
.and. ((e == debug_e .and. i == debug_i) &
.or. .not. iand(debug_level(debug_homogenization),debug_levelSelective) /= 0)) then
write(6,'(a,1x,f12.8,1x,a,1x,f12.8,1x,a,i8,1x,i2/)') '<< HOMOG >> winding forward from', &
materialpoint_subFrac(i,e), 'to current materialpoint_subFrac', &
materialpoint_subFrac(i,e)+materialpoint_subStep(i,e),'in materialpoint_stressAndItsTangent at el ip',e,i
subFrac(i,e), 'to current subFrac', &
subFrac(i,e)+subStep(i,e),'in materialpoint_stressAndItsTangent at el ip',e,i
endif
#endif
!---------------------------------------------------------------------------------------------------
! calculate new subStep and new subFrac
materialpoint_subFrac(i,e) = materialpoint_subFrac(i,e) + materialpoint_subStep(i,e)
materialpoint_subStep(i,e) = min(1.0_pReal-materialpoint_subFrac(i,e), &
num%stepIncreaseHomog*materialpoint_subStep(i,e)) ! introduce flexibility for step increase/acceleration
subFrac(i,e) = subFrac(i,e) + subStep(i,e)
subStep(i,e) = min(1.0_pReal-subFrac(i,e),num%stepIncreaseHomog*subStep(i,e)) ! introduce flexibility for step increase/acceleration
steppingNeeded: if (materialpoint_subStep(i,e) > num%subStepMinHomog) then
steppingNeeded: if (subStep(i,e) > num%subStepMinHomog) then
! wind forward grain starting point of...
crystallite_partionedF0 (1:3,1:3,1:myNgrains,i,e) = &
crystallite_partionedF(1:3,1:3,1:myNgrains,i,e)
crystallite_partionedFp0 (1:3,1:3,1:myNgrains,i,e) = &
crystallite_Fp (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedLp0 (1:3,1:3,1:myNgrains,i,e) = &
crystallite_Lp (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedFi0 (1:3,1:3,1:myNgrains,i,e) = &
crystallite_Fi (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedLi0 (1:3,1:3,1:myNgrains,i,e) = &
crystallite_Li (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedS0 (1:3,1:3,1:myNgrains,i,e) = &
crystallite_S (1:3,1:3,1:myNgrains,i,e)
! wind forward grain starting point
crystallite_partionedF0 (1:3,1:3,1:myNgrains,i,e) = crystallite_partionedF(1:3,1:3,1:myNgrains,i,e)
crystallite_partionedFp0(1:3,1:3,1:myNgrains,i,e) = crystallite_Fp (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedLp0(1:3,1:3,1:myNgrains,i,e) = crystallite_Lp (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedFi0(1:3,1:3,1:myNgrains,i,e) = crystallite_Fi (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedLi0(1:3,1:3,1:myNgrains,i,e) = crystallite_Li (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedS0 (1:3,1:3,1:myNgrains,i,e) = crystallite_S (1:3,1:3,1:myNgrains,i,e)
do g = 1,myNgrains
plasticState (material_phaseAt(g,e))%partionedState0(:,material_phasememberAt(g,i,e)) = &
@ -326,15 +301,12 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
damageState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e)) = &
damageState(material_homogenizationAt(e))%State (:,material_homogenizationMemberAt(i,e))
materialpoint_subF0(1:3,1:3,i,e) = materialpoint_subF(1:3,1:3,i,e)
endif steppingNeeded
else converged
if ( (myNgrains == 1 .and. materialpoint_subStep(i,e) <= 1.0 ) .or. & ! single grain already tried internal subStepping in crystallite
num%subStepSizeHomog * materialpoint_subStep(i,e) <= num%subStepMinHomog ) then ! would require too small subStep
else
if ( (myNgrains == 1 .and. subStep(i,e) <= 1.0 ) .or. & ! single grain already tried internal subStepping in crystallite
num%subStepSizeHomog * subStep(i,e) <= num%subStepMinHomog ) then ! would require too small subStep
! cutback makes no sense
!$OMP FLUSH(terminallyIll)
if (.not. terminallyIll) then ! so first signals terminally ill...
!$OMP CRITICAL (write2out)
write(6,*) 'Integration point ', i,' at element ', e, ' terminally ill'
@ -342,32 +314,27 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
endif
terminallyIll = .true. ! ...and kills all others
else ! cutback makes sense
materialpoint_subStep(i,e) = num%subStepSizeHomog * materialpoint_subStep(i,e) ! crystallite had severe trouble, so do a significant cutback
subStep(i,e) = num%subStepSizeHomog * subStep(i,e) ! crystallite had severe trouble, so do a significant cutback
#ifdef DEBUG
if (iand(debug_level(debug_homogenization), debug_levelExtensive) /= 0 &
.and. ((e == debug_e .and. i == debug_i) &
.or. .not. iand(debug_level(debug_homogenization), debug_levelSelective) /= 0)) then
write(6,'(a,1x,f12.8,a,i8,1x,i2/)') &
'<< HOMOG >> cutback step in materialpoint_stressAndItsTangent with new materialpoint_subStep:',&
materialpoint_subStep(i,e),' at el ip',e,i
'<< HOMOG >> cutback step in materialpoint_stressAndItsTangent with new subStep:',&
subStep(i,e),' at el ip',e,i
endif
#endif
!--------------------------------------------------------------------------------------------------
! restore...
if (materialpoint_subStep(i,e) < 1.0_pReal) then ! protect against fake cutback from \Delta t = 2 to 1. Maybe that "trick" is not necessary anymore at all? I.e. start with \Delta t = 1
crystallite_Lp(1:3,1:3,1:myNgrains,i,e) = &
crystallite_partionedLp0(1:3,1:3,1:myNgrains,i,e)
crystallite_Li(1:3,1:3,1:myNgrains,i,e) = &
crystallite_partionedLi0(1:3,1:3,1:myNgrains,i,e)
! restore
if (subStep(i,e) < 1.0_pReal) then ! protect against fake cutback from \Delta t = 2 to 1. Maybe that "trick" is not necessary anymore at all? I.e. start with \Delta t = 1
crystallite_Lp(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedLp0(1:3,1:3,1:myNgrains,i,e)
crystallite_Li(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedLi0(1:3,1:3,1:myNgrains,i,e)
endif ! maybe protecting everything from overwriting (not only L) makes even more sense
crystallite_Fp(1:3,1:3,1:myNgrains,i,e) = &
crystallite_partionedFp0(1:3,1:3,1:myNgrains,i,e)
crystallite_Fi(1:3,1:3,1:myNgrains,i,e) = &
crystallite_partionedFi0(1:3,1:3,1:myNgrains,i,e)
crystallite_S(1:3,1:3,1:myNgrains,i,e) = &
crystallite_partionedS0(1:3,1:3,1:myNgrains,i,e)
crystallite_Fp(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedFp0(1:3,1:3,1:myNgrains,i,e)
crystallite_Fi(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedFi0(1:3,1:3,1:myNgrains,i,e)
crystallite_S (1:3,1:3,1:myNgrains,i,e) = crystallite_partionedS0 (1:3,1:3,1:myNgrains,i,e)
do g = 1, myNgrains
plasticState (material_phaseAt(g,e))%state( :,material_phasememberAt(g,i,e)) = &
plasticState (material_phaseAt(g,e))%partionedState0(:,material_phasememberAt(g,i,e))
@ -386,15 +353,11 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
damageState(material_homogenizationAt(e))%State( :,material_homogenizationMemberAt(i,e)) = &
damageState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e))
endif
endif converged
endif
if (materialpoint_subStep(i,e) > num%subStepMinHomog) then
materialpoint_requested(i,e) = .true.
materialpoint_subF(1:3,1:3,i,e) = materialpoint_subF0(1:3,1:3,i,e) &
+ materialpoint_subStep(i,e) * (materialpoint_F(1:3,1:3,i,e) &
- materialpoint_F0(1:3,1:3,i,e))
materialpoint_subdt(i,e) = materialpoint_subStep(i,e) * dt
materialpoint_doneAndHappy(1:2,i,e) = [.false.,.true.]
if (subStep(i,e) > num%subStepMinHomog) then
requested(i,e) = .true.
doneAndHappy(1:2,i,e) = [.false.,.true.]
endif
enddo IpLooping1
enddo elementLooping1
@ -403,24 +366,24 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
NiterationMPstate = 0
convergenceLooping: do while (.not. terminallyIll .and. &
any( materialpoint_requested(:,FEsolving_execELem(1):FEsolving_execElem(2)) &
.and. .not. materialpoint_doneAndHappy(1,:,FEsolving_execELem(1):FEsolving_execElem(2)) &
any( requested(:,FEsolving_execELem(1):FEsolving_execElem(2)) &
.and. .not. doneAndHappy(1,:,FEsolving_execELem(1):FEsolving_execElem(2)) &
) .and. &
NiterationMPstate < num%nMPstate)
NiterationMPstate = NiterationMPstate + 1
!--------------------------------------------------------------------------------------------------
! deformation partitioning
! based on materialpoint_subF0,.._subF,crystallite_partionedF0, and homogenization_state,
! results in crystallite_partionedF
!$OMP PARALLEL DO PRIVATE(myNgrains)
elementLooping2: do e = FEsolving_execElem(1),FEsolving_execElem(2)
myNgrains = homogenization_Ngrains(material_homogenizationAt(e))
IpLooping2: do i = FEsolving_execIP(1),FEsolving_execIP(2)
if ( materialpoint_requested(i,e) .and. & ! process requested but...
.not. materialpoint_doneAndHappy(1,i,e)) then ! ...not yet done material points
call partitionDeformation(i,e) ! partition deformation onto constituents
crystallite_dt(1:myNgrains,i,e) = materialpoint_subdt(i,e) ! propagate materialpoint dt to grains
if(requested(i,e) .and. .not. doneAndHappy(1,i,e)) then ! requested but not yet done
call partitionDeformation(materialpoint_F0(1:3,1:3,i,e) &
+ (materialpoint_F(1:3,1:3,i,e)-materialpoint_F0(1:3,1:3,i,e))&
*(subStep(i,e)+subFrac(i,e)), &
i,e)
crystallite_dt(1:myNgrains,i,e) = dt*subStep(i,e) ! propagate materialpoint dt to grains
crystallite_requested(1:myNgrains,i,e) = .true. ! request calculation for constituents
else
crystallite_requested(1:myNgrains,i,e) = .false. ! calculation for constituents not required anymore
@ -431,23 +394,23 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
!--------------------------------------------------------------------------------------------------
! crystallite integration
! based on crystallite_partionedF0,.._partionedF
! incrementing by crystallite_dt
materialpoint_converged = crystallite_stress() !ToDo: MD not sure if that is the best logic
converged = crystallite_stress() !ToDo: MD not sure if that is the best logic
!--------------------------------------------------------------------------------------------------
! state update
!$OMP PARALLEL DO
elementLooping3: do e = FEsolving_execElem(1),FEsolving_execElem(2)
IpLooping3: do i = FEsolving_execIP(1),FEsolving_execIP(2)
if ( materialpoint_requested(i,e) .and. &
.not. materialpoint_doneAndHappy(1,i,e)) then
if (.not. materialpoint_converged(i,e)) then
materialpoint_doneAndHappy(1:2,i,e) = [.true.,.false.]
if (requested(i,e) .and. .not. doneAndHappy(1,i,e)) then
if (.not. converged(i,e)) then
doneAndHappy(1:2,i,e) = [.true.,.false.]
else
materialpoint_doneAndHappy(1:2,i,e) = updateState(i,e)
materialpoint_converged(i,e) = all(materialpoint_doneAndHappy(1:2,i,e)) ! converged if done and happy
doneAndHappy(1:2,i,e) = updateState(dt*subStep(i,e), &
materialpoint_F0(1:3,1:3,i,e) &
+ (materialpoint_F(1:3,1:3,i,e)-materialpoint_F0(1:3,1:3,i,e)) &
*(subStep(i,e)+subFrac(i,e)), &
i,e)
converged(i,e) = all(doneAndHappy(1:2,i,e)) ! converged if done and happy
endif
endif
enddo IpLooping3
@ -481,29 +444,31 @@ end subroutine materialpoint_stressAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief partition material point def grad onto constituents
!--------------------------------------------------------------------------------------------------
subroutine partitionDeformation(ip,el)
subroutine partitionDeformation(subF,ip,el)
integer, intent(in) :: &
ip, & !< integration point
el !< element number
real(pReal), intent(in), dimension(3,3) :: &
subF
integer, intent(in) :: &
ip, & !< integration point
el !< element number
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
case (HOMOGENIZATION_NONE_ID) chosenHomogenization
crystallite_partionedF(1:3,1:3,1,ip,el) = materialpoint_subF(1:3,1:3,ip,el)
case (HOMOGENIZATION_NONE_ID) chosenHomogenization
crystallite_partionedF(1:3,1:3,1,ip,el) = subF
case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
call mech_isostrain_partitionDeformation(&
case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
call mech_isostrain_partitionDeformation(&
crystallite_partionedF(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
subF)
case (HOMOGENIZATION_RGC_ID) chosenHomogenization
call mech_RGC_partitionDeformation(&
crystallite_partionedF(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
materialpoint_subF(1:3,1:3,ip,el))
case (HOMOGENIZATION_RGC_ID) chosenHomogenization
call mech_RGC_partitionDeformation(&
crystallite_partionedF(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
materialpoint_subF(1:3,1:3,ip,el),&
ip, &
el)
end select chosenHomogenization
subF,&
ip, &
el)
end select chosenHomogenization
end subroutine partitionDeformation
@ -512,45 +477,49 @@ end subroutine partitionDeformation
!> @brief update the internal state of the homogenization scheme and tell whether "done" and
!> "happy" with result
!--------------------------------------------------------------------------------------------------
function updateState(ip,el)
function updateState(subdt,subF,ip,el)
integer, intent(in) :: &
ip, & !< integration point
el !< element number
logical, dimension(2) :: updateState
real(pReal), intent(in) :: &
subdt !< current time step
real(pReal), intent(in), dimension(3,3) :: &
subF
integer, intent(in) :: &
ip, & !< integration point
el !< element number
logical, dimension(2) :: updateState
updateState = .true.
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
case (HOMOGENIZATION_RGC_ID) chosenHomogenization
updateState = &
updateState .and. &
mech_RGC_updateState(crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_partionedF(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_partionedF0(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el),&
materialpoint_subF(1:3,1:3,ip,el),&
materialpoint_subdt(ip,el), &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
ip, &
el)
end select chosenHomogenization
updateState = .true.
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
case (HOMOGENIZATION_RGC_ID) chosenHomogenization
updateState = &
updateState .and. &
mech_RGC_updateState(crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_partionedF(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_partionedF0(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el),&
subF,&
subdt, &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
ip, &
el)
end select chosenHomogenization
chosenThermal: select case (thermal_type(material_homogenizationAt(el)))
case (THERMAL_adiabatic_ID) chosenThermal
updateState = &
updateState .and. &
thermal_adiabatic_updateState(materialpoint_subdt(ip,el), &
ip, &
el)
end select chosenThermal
chosenThermal: select case (thermal_type(material_homogenizationAt(el)))
case (THERMAL_adiabatic_ID) chosenThermal
updateState = &
updateState .and. &
thermal_adiabatic_updateState(subdt, &
ip, &
el)
end select chosenThermal
chosenDamage: select case (damage_type(material_homogenizationAt(el)))
case (DAMAGE_local_ID) chosenDamage
updateState = &
updateState .and. &
damage_local_updateState(materialpoint_subdt(ip,el), &
ip, &
el)
end select chosenDamage
chosenDamage: select case (damage_type(material_homogenizationAt(el)))
case (DAMAGE_local_ID) chosenDamage
updateState = &
updateState .and. &
damage_local_updateState(subdt, &
ip, &
el)
end select chosenDamage
end function updateState
@ -560,31 +529,31 @@ end function updateState
!--------------------------------------------------------------------------------------------------
subroutine averageStressAndItsTangent(ip,el)
integer, intent(in) :: &
ip, & !< integration point
el !< element number
integer, intent(in) :: &
ip, & !< integration point
el !< element number
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
case (HOMOGENIZATION_NONE_ID) chosenHomogenization
materialpoint_P(1:3,1:3,ip,el) = crystallite_P(1:3,1:3,1,ip,el)
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el) = crystallite_dPdF(1:3,1:3,1:3,1:3,1,ip,el)
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
case (HOMOGENIZATION_NONE_ID) chosenHomogenization
materialpoint_P(1:3,1:3,ip,el) = crystallite_P(1:3,1:3,1,ip,el)
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el) = crystallite_dPdF(1:3,1:3,1:3,1:3,1,ip,el)
case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
call mech_isostrain_averageStressAndItsTangent(&
materialpoint_P(1:3,1:3,ip,el), &
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),&
crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
homogenization_typeInstance(material_homogenizationAt(el)))
case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
call mech_isostrain_averageStressAndItsTangent(&
materialpoint_P(1:3,1:3,ip,el), &
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),&
crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
homogenization_typeInstance(material_homogenizationAt(el)))
case (HOMOGENIZATION_RGC_ID) chosenHomogenization
call mech_RGC_averageStressAndItsTangent(&
materialpoint_P(1:3,1:3,ip,el), &
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),&
crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
homogenization_typeInstance(material_homogenizationAt(el)))
end select chosenHomogenization
case (HOMOGENIZATION_RGC_ID) chosenHomogenization
call mech_RGC_averageStressAndItsTangent(&
materialpoint_P(1:3,1:3,ip,el), &
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),&
crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
homogenization_typeInstance(material_homogenizationAt(el)))
end select chosenHomogenization
end subroutine averageStressAndItsTangent

66
src/material.f90
View File

@ -11,7 +11,6 @@ module material
use results
use IO
use debug
use numerics
use rotations
use discretization
@ -174,8 +173,7 @@ module material
public :: &
material_init, &
material_allocatePlasticState, &
material_allocateSourceState, &
material_allocateState, &
ELASTICITY_HOOKE_ID ,&
PLASTICITY_NONE_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,&
sizeState,sizeDotState,sizeDeltaState)
subroutine material_allocateState(state, &
NipcMyPhase,sizeState,sizeDotState,sizeDeltaState)
class(tState), intent(out) :: &
state
integer, intent(in) :: &
phase, &
NipcMyPhase, &
sizeState, &
sizeDotState, &
sizeDeltaState
plasticState(phase)%sizeState = sizeState
plasticState(phase)%sizeDotState = sizeDotState
plasticState(phase)%sizeDeltaState = sizeDeltaState
plasticState(phase)%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition
state%sizeState = sizeState
state%sizeDotState = sizeDotState
state%sizeDeltaState = sizeDeltaState
state%offsetDeltaState = sizeState-sizeDeltaState ! deltaState occupies latter part of state by definition
allocate(plasticState(phase)%atol (sizeState), source=0.0_pReal)
allocate(plasticState(phase)%state0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%partionedState0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%subState0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(plasticState(phase)%state (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(state%atol (sizeState), source=0.0_pReal)
allocate(state%state0 (sizeState,NipcMyPhase), source=0.0_pReal)
allocate(state%partionedState0(sizeState,NipcMyPhase), source=0.0_pReal)
allocate(state%subState0 (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

23
src/numerics.f90
View File

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

3
src/prec.f90
View File

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

50
src/quaternions.f90
View File

@ -118,7 +118,7 @@ end subroutine quaternions_init
!---------------------------------------------------------------------------------------------------
!> construct a quaternion from a 4-vector
!> @brief construct a quaternion from a 4-vector
!---------------------------------------------------------------------------------------------------
type(quaternion) pure function init__(array)
@ -133,7 +133,7 @@ end function init__
!---------------------------------------------------------------------------------------------------
!> assign a quaternion
!> @brief assign a quaternion
!---------------------------------------------------------------------------------------------------
elemental pure subroutine assign_quat__(self,other)
@ -146,7 +146,7 @@ end subroutine assign_quat__
!---------------------------------------------------------------------------------------------------
!> assign a 4-vector
!> @brief assign a 4-vector
!---------------------------------------------------------------------------------------------------
pure subroutine assign_vec__(self,other)
@ -162,7 +162,7 @@ end subroutine assign_vec__
!---------------------------------------------------------------------------------------------------
!> add a quaternion
!> @brief add a quaternion
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function add__(self,other)
@ -175,7 +175,7 @@ end function add__
!---------------------------------------------------------------------------------------------------
!> return (unary positive operator)
!> @brief return (unary positive operator)
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function pos__(self)
@ -187,7 +187,7 @@ end function pos__
!---------------------------------------------------------------------------------------------------
!> subtract a quaternion
!> @brief subtract a quaternion
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function sub__(self,other)
@ -200,7 +200,7 @@ end function sub__
!---------------------------------------------------------------------------------------------------
!> negate (unary negative operator)
!> @brief negate (unary negative operator)
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function neg__(self)
@ -212,7 +212,7 @@ end function neg__
!---------------------------------------------------------------------------------------------------
!> multiply with a quaternion
!> @brief multiply with a quaternion
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function mul_quat__(self,other)
@ -227,7 +227,7 @@ end function mul_quat__
!---------------------------------------------------------------------------------------------------
!> multiply with a scalar
!> @brief multiply with a scalar
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function mul_scal__(self,scal)
@ -240,7 +240,7 @@ end function mul_scal__
!---------------------------------------------------------------------------------------------------
!> divide by a quaternion
!> @brief divide by a quaternion
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function div_quat__(self,other)
@ -252,7 +252,7 @@ end function div_quat__
!---------------------------------------------------------------------------------------------------
!> divide by a scalar
!> @brief divide by a scalar
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function div_scal__(self,scal)
@ -265,7 +265,7 @@ end function div_scal__
!---------------------------------------------------------------------------------------------------
!> test equality
!> @brief test equality
!---------------------------------------------------------------------------------------------------
logical elemental pure function eq__(self,other)
@ -278,7 +278,7 @@ end function eq__
!---------------------------------------------------------------------------------------------------
!> test inequality
!> @brief test inequality
!---------------------------------------------------------------------------------------------------
logical elemental pure function neq__(self,other)
@ -290,7 +290,7 @@ end function neq__
!---------------------------------------------------------------------------------------------------
!> raise to the power of a quaternion
!> @brief raise to the power of a quaternion
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function pow_quat__(self,expon)
@ -303,7 +303,7 @@ end function pow_quat__
!---------------------------------------------------------------------------------------------------
!> raise to the power of a scalar
!> @brief raise to the power of a scalar
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function pow_scal__(self,expon)
@ -316,7 +316,7 @@ end function pow_scal__
!---------------------------------------------------------------------------------------------------
!> take exponential
!> @brief take exponential
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function exp__(a)
@ -336,7 +336,7 @@ end function exp__
!---------------------------------------------------------------------------------------------------
!> take logarithm
!> @brief take logarithm
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function log__(a)
@ -356,7 +356,7 @@ end function log__
!---------------------------------------------------------------------------------------------------
!> return norm
!> @brief return norm
!---------------------------------------------------------------------------------------------------
real(pReal) elemental pure function abs__(self)
@ -368,7 +368,7 @@ end function abs__
!---------------------------------------------------------------------------------------------------
!> calculate dot product
!> @brief calculate dot product
!---------------------------------------------------------------------------------------------------
real(pReal) elemental pure function dot_product__(a,b)
@ -380,7 +380,7 @@ end function dot_product__
!---------------------------------------------------------------------------------------------------
!> take conjugate complex
!> @brief take conjugate complex
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function conjg__(self)
@ -392,7 +392,7 @@ end function conjg__
!---------------------------------------------------------------------------------------------------
!> homomorph
!> @brief homomorph
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function homomorphed(self)
@ -404,7 +404,7 @@ end function homomorphed
!---------------------------------------------------------------------------------------------------
!> return as plain array
!> @brief return as plain array
!---------------------------------------------------------------------------------------------------
pure function asArray(self)
@ -417,7 +417,7 @@ end function asArray
!---------------------------------------------------------------------------------------------------
!> real part (scalar)
!> @brief real part (scalar)
!---------------------------------------------------------------------------------------------------
pure function real__(self)
@ -430,7 +430,7 @@ end function real__
!---------------------------------------------------------------------------------------------------
!> imaginary part (3-vector)
!> @brief imaginary part (3-vector)
!---------------------------------------------------------------------------------------------------
pure function aimag__(self)
@ -443,7 +443,7 @@ end function aimag__
!---------------------------------------------------------------------------------------------------
!> inverse
!> @brief inverse
!---------------------------------------------------------------------------------------------------
type(quaternion) elemental pure function inverse(self)

158
src/rotations.f90
View File

@ -50,7 +50,6 @@ module rotations
use prec
use IO
use math
use Lambert
use quaternions
implicit none
@ -81,6 +80,18 @@ module rotations
procedure, public :: standardize
end type rotation
real(pReal), parameter :: &
SPI = sqrt(PI), &
PREF = sqrt(6.0_pReal/PI), &
A = PI**(5.0_pReal/6.0_pReal)/6.0_pReal**(1.0_pReal/6.0_pReal), &
AP = PI**(2.0_pReal/3.0_pReal), &
SC = A/AP, &
BETA = A/2.0_pReal, &
R1 = (3.0_pReal*PI/4.0_pReal)**(1.0_pReal/3.0_pReal), &
R2 = sqrt(2.0_pReal), &
PI12 = PI/12.0_pReal, &
PREK = R1 * 2.0_pReal**(1.0_pReal/4.0_pReal)/BETA
public :: &
rotations_init, &
eu2om
@ -432,18 +443,17 @@ pure function qu2eu(qu) result(eu)
real(pReal), intent(in), dimension(4) :: qu
real(pReal), dimension(3) :: eu
real(pReal) :: q12, q03, chi, chiInv
real(pReal) :: q12, q03, chi
q03 = qu(1)**2+qu(4)**2
q12 = qu(2)**2+qu(3)**2
chi = sqrt(q03*q12)
degenerated: if (dEq0(chi)) then
eu = merge([atan2(-P*2.0_pReal*qu(1)*qu(4),qu(1)**2-qu(4)**2), 0.0_pReal, 0.0_pReal], &
[atan2( 2.0_pReal*qu(2)*qu(3),qu(2)**2-qu(3)**2), PI, 0.0_pReal], &
dEq0(q12))
degenerated: if (dEq0(q12)) then
eu = [atan2(-P*2.0_pReal*qu(1)*qu(4),qu(1)**2-qu(4)**2), 0.0_pReal, 0.0_pReal]
elseif (dEq0(q03)) then
eu = [atan2( 2.0_pReal*qu(2)*qu(3),qu(2)**2-qu(3)**2), PI, 0.0_pReal]
else degenerated
chiInv = 1.0_pReal/chi
eu = [atan2((-P*qu(1)*qu(3)+qu(2)*qu(4))*chi, (-P*qu(1)*qu(2)-qu(3)*qu(4))*chi ), &
atan2( 2.0_pReal*chi, q03-q12 ), &
atan2(( P*qu(1)*qu(3)+qu(2)*qu(4))*chi, (-P*qu(1)*qu(2)+qu(3)*qu(4))*chi )]
@ -517,7 +527,7 @@ pure function qu2ho(qu) result(ho)
omega = 2.0 * acos(math_clip(qu(1),-1.0_pReal,1.0_pReal))
if (dEq0(omega)) then
if (dEq0(omega,tol=1.e-5_pReal)) then
ho = [ 0.0_pReal, 0.0_pReal, 0.0_pReal ]
else
ho = qu(2:4)
@ -917,7 +927,7 @@ function ax2cu(ax) result(cu)
real(pReal), intent(in), dimension(4) :: ax
real(pReal), dimension(3) :: cu
cu = ho2cu(ax2ho(ax))
cu = ho2cu(ax2ho(ax))
end function ax2cu
@ -1121,16 +1131,56 @@ pure function ho2ro(ho) result(ro)
end function ho2ro
!---------------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief convert homochoric to cubochoric
!---------------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------
pure function ho2cu(ho) result(cu)
real(pReal), intent(in), dimension(3) :: ho
real(pReal), dimension(3) :: cu
real(pReal), intent(in), dimension(3) :: ho
real(pReal), dimension(3) :: cu, xyz1, xyz3
real(pReal), dimension(2) :: Tinv, xyz2
real(pReal) :: rs, qxy, q2, sq2, q, tt
integer, dimension(3,2) :: p
cu = Lambert_BallToCube(ho)
rs = norm2(ho)
if (rs > R1+1.e-6_pReal) then
cu = IEEE_value(cu,IEEE_positive_inf)
return
endif
center: if (all(dEq0(ho))) then
cu = 0.0_pReal
else center
p = GetPyramidOrder(ho)
xyz3 = ho(p(:,1))
! inverse M_3
xyz2 = xyz3(1:2) * sqrt( 2.0*rs/(rs+abs(xyz3(3))) )
! inverse M_2
qxy = sum(xyz2**2)
special: if (dEq0(qxy)) then
Tinv = 0.0_pReal
else special
q2 = qxy + maxval(abs(xyz2))**2
sq2 = sqrt(q2)
q = (beta/R2/R1) * sqrt(q2*qxy/(q2-maxval(abs(xyz2))*sq2))
tt = (minval(abs(xyz2))**2+maxval(abs(xyz2))*sq2)/R2/qxy
Tinv = q * sign(1.0_pReal,xyz2) * merge([ 1.0_pReal, acos(math_clip(tt,-1.0_pReal,1.0_pReal))/PI12], &
[ acos(math_clip(tt,-1.0_pReal,1.0_pReal))/PI12, 1.0_pReal], &
abs(xyz2(2)) <= abs(xyz2(1)))
endif special
! inverse M_1
xyz1 = [ Tinv(1), Tinv(2), sign(1.0_pReal,xyz3(3)) * rs / pref ] /sc
! reverse the coordinates back to order according to the original pyramid number
cu = xyz1(p(:,2))
endif center
end function ho2cu
@ -1205,20 +1255,88 @@ pure function cu2ro(cu) result(ro)
end function cu2ro
!---------------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @brief convert cubochoric to homochoric
!---------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief map from 3D cubic grid to 3D ball
!--------------------------------------------------------------------------
pure function cu2ho(cu) result(ho)
real(pReal), intent(in), dimension(3) :: cu
real(pReal), dimension(3) :: ho
real(pReal), intent(in), dimension(3) :: cu
real(pReal), dimension(3) :: ho, LamXYZ, XYZ
real(pReal), dimension(2) :: T
real(pReal) :: c, s, q
real(pReal), parameter :: eps = 1.0e-8_pReal
integer, dimension(3,2) :: p
integer, dimension(2) :: order
ho = Lambert_CubeToBall(cu)
if (maxval(abs(cu)) > AP/2.0+eps) then
ho = IEEE_value(cu,IEEE_positive_inf)
return
end if
! transform to the sphere grid via the curved square, and intercept the zero point
center: if (all(dEq0(cu))) then
ho = 0.0_pReal
else center
! get pyramide and scale by grid parameter ratio
p = GetPyramidOrder(cu)
XYZ = cu(p(:,1)) * sc
! intercept all the points along the z-axis
special: if (all(dEq0(XYZ(1:2)))) then
LamXYZ = [ 0.0_pReal, 0.0_pReal, pref * XYZ(3) ]
else special
order = merge( [2,1], [1,2], abs(XYZ(2)) <= abs(XYZ(1))) ! order of absolute values of XYZ
q = PI12 * XYZ(order(1))/XYZ(order(2)) ! smaller by larger
c = cos(q)
s = sin(q)
q = prek * XYZ(order(2))/ sqrt(R2-c)
T = [ (R2*c - 1.0), R2 * s] * q
! transform to sphere grid (inverse Lambert)
! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero]
c = sum(T**2)
s = Pi * c/(24.0*XYZ(3)**2)
c = sPi * c / sqrt(24.0_pReal) / XYZ(3)
q = sqrt( 1.0 - s )
LamXYZ = [ T(order(2)) * q, T(order(1)) * q, pref * XYZ(3) - c ]
endif special
! reverse the coordinates back to order according to the original pyramid number
ho = LamXYZ(p(:,2))
endif center
end function cu2ho
!--------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief determine to which pyramid a point in a cubic grid belongs
!--------------------------------------------------------------------------
pure function GetPyramidOrder(xyz)
real(pReal),intent(in),dimension(3) :: xyz
integer, dimension(3,2) :: GetPyramidOrder
if (((abs(xyz(1)) <= xyz(3)).and.(abs(xyz(2)) <= xyz(3))) .or. &
((abs(xyz(1)) <= -xyz(3)).and.(abs(xyz(2)) <= -xyz(3)))) then
GetPyramidOrder = reshape([[1,2,3],[1,2,3]],[3,2])
else if (((abs(xyz(3)) <= xyz(1)).and.(abs(xyz(2)) <= xyz(1))) .or. &
((abs(xyz(3)) <= -xyz(1)).and.(abs(xyz(2)) <= -xyz(1)))) then
GetPyramidOrder = reshape([[2,3,1],[3,1,2]],[3,2])
else if (((abs(xyz(1)) <= xyz(2)).and.(abs(xyz(3)) <= xyz(2))) .or. &
((abs(xyz(1)) <= -xyz(2)).and.(abs(xyz(3)) <= -xyz(2)))) then
GetPyramidOrder = reshape([[3,1,2],[2,3,1]],[3,2])
else
GetPyramidOrder = -1 ! should be impossible, but might simplify debugging
end if
end function GetPyramidOrder
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some rotations functions
!--------------------------------------------------------------------------------------------------

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'
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)
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'
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)
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'
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)
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'
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)
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')
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
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))
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
enddo