DAMASK_EICMD/python/damask/_configmaterial.py

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import copy
import numpy as np
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from . import grid_filters
from . import Config
from . import Lattice
from . import Rotation
class ConfigMaterial(Config):
"""Material configuration."""
def save(self,fname='material.yaml',**kwargs):
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"""
Save to yaml file.
Parameters
----------
fname : file, str, or pathlib.Path, optional
Filename or file for writing. Defaults to 'material.yaml'.
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**kwargs
Keyword arguments parsed to yaml.dump.
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"""
super().save(fname,**kwargs)
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@staticmethod
def from_table(table,coordinates=None,constituents={},**kwargs):
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"""
Load from an ASCII table.
Parameters
----------
table : damask.Table
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Table that contains material information.
coordinates : str, optional
Label of spatial coordiates. Used for sorting and performing a
sanity check. Default to None, in which case no sorting or checking is
peformed.
constituents : dict, optional
Entries for 'constituents'. The key is the name and the value specifies
the label of the data column in the table
**kwargs
Keyword arguments where the key is the name and the value specifies
the label of the data column in the table
Examples
--------
>>> import damask
>>> import damask.ConfigMaterial as cm
>>> t = damask.Table.load('small.txt')
>>> t
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pos pos pos qu qu qu qu phase homog
0 0 0 0 0.19 0.8 0.24 -0.51 Aluminum SX
1 1 0 0 0.8 0.19 0.24 -0.51 Steel SX
>>> cm.from_table(t,'pos',{'O':'qu','phase':'phase'},homogenization='homog')
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material:
- constituents:
- O: [0.19, 0.8, 0.24, -0.51]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8, 0.19, 0.24, -0.51]
fraction: 1.0
phase: Steel
homogenization: SX
"""
if coordinates is not None:
t = table.sort_by([f'{i}_{coordinates}' for i in range(3,0,-1)])
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grid_filters.coord0_check(t.get(coordinates))
else:
t = table
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constituents_ = {k:t.get(v) for k,v in constituents.items()}
kwargs_ = {k:t.get(v) for k,v in kwargs.items()}
_,idx = np.unique(np.hstack(list({**constituents_,**kwargs_}.values())),return_index=True,axis=0)
constituents_ = {k:v[idx].squeeze() for k,v in constituents_.items()}
kwargs_ = {k:v[idx].squeeze() for k,v in kwargs_.items()}
return ConfigMaterial().material_add(constituents_,**kwargs_)
@property
def is_complete(self):
"""Check for completeness."""
ok = True
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for top_level in ['homogenization','phase','material']:
# ToDo: With python 3.8 as prerequisite we can shorten with :=
ok &= top_level in self
if top_level not in self: print(f'{top_level} entry missing')
if ok:
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ok &= len(self['material']) > 0
if len(self['material']) < 1: print('Incomplete material definition')
if ok:
homogenization = set()
phase = set()
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for i,v in enumerate(self['material']):
if 'homogenization' in v:
homogenization.add(v['homogenization'])
else:
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print(f'No homogenization specified in material {i}')
ok = False
if 'constituents' in v:
for ii,vv in enumerate(v['constituents']):
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if 'O' not in vv:
print('No orientation specified in constituent {ii} of material {i}')
ok = False
if 'phase' in vv:
phase.add(vv['phase'])
else:
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print(f'No phase specified in constituent {ii} of material {i}')
ok = False
for k,v in self['phase'].items():
if 'lattice' not in v:
print(f'No lattice specified in phase {k}')
ok = False
for k,v in self['homogenization'].items():
if 'N_constituents' not in v:
print(f'No. of constituents not specified in homogenization {k}')
ok = False
if phase - set(self['phase']):
print(f'Phase(s) {phase-set(self["phase"])} missing')
ok = False
if homogenization - set(self['homogenization']):
print(f'Homogenization(s) {homogenization-set(self["homogenization"])} missing')
ok = False
return ok
@property
def is_valid(self):
"""Check for valid file layout."""
ok = True
if 'phase' in self:
for k,v in self['phase'].items():
if 'lattice' in v:
try:
Lattice(v['lattice'])
except KeyError:
s = v['lattice']
print(f"Invalid lattice: '{s}' in phase '{k}'")
ok = False
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if 'material' in self:
for i,v in enumerate(self['material']):
if 'constituents' in v:
f = 0.0
for c in v['constituents']:
f+= float(c['fraction'])
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if 'O' in c:
try:
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Rotation.from_quaternion(c['O'])
except ValueError:
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o = c['O']
print(f"Invalid orientation: '{o}' in material '{i}'")
ok = False
if not np.isclose(f,1.0):
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print(f"Invalid total fraction '{f}' in material '{i}'")
ok = False
return ok
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def material_rename_phase(self,mapping,ID=None,constituent=None):
"""
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Change phase name in material.
Parameters
----------
mapping: dictionary
Mapping from old name to new name
ID: list of ints, optional
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Limit renaming to selected material IDs.
constituent: list of ints, optional
Limit renaming to selected constituents.
"""
dup = copy.deepcopy(self)
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for i,m in enumerate(dup['material']):
if ID and i not in ID: continue
for c in m['constituents']:
if constituent is not None and c not in constituent: continue
try:
c['phase'] = mapping[c['phase']]
except KeyError:
continue
return dup
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def material_rename_homogenization(self,mapping,ID=None):
"""
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Change homogenization name in material.
Parameters
----------
mapping: dictionary
Mapping from old name to new name
ID: list of ints, optional
Limit renaming to selected homogenization IDs.
"""
dup = copy.deepcopy(self)
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for i,m in enumerate(dup['material']):
if ID and i not in ID: continue
try:
m['homogenization'] = mapping[m['homogenization']]
except KeyError:
continue
return dup
def material_add(self,constituents,**kwargs):
"""
Add material entries.
Parameters
----------
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constituents : dict
Entries for 'constituents'. The key is the name and the value specifies
the label of the data column in the table
**kwargs
Keyword arguments where the key is the name and the value specifies
the label of the data column in the table
Examples
--------
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>>> import damask
>>> m = damask.ConfigMaterial()
>>> O = damask.Rotation.from_random(3).as_quaternion()
>>> phase = ['Aluminum','Steel','Aluminum']
>>> m.material_add(constituents={'phase':phase,'O':O},homogenization='SX')
material:
- constituents:
- O: [0.577764, -0.146299, -0.617669, 0.513010]
fraction: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.184176, 0.340305, 0.737247, 0.553840]
fraction: 1.0
phase: Steel
homogenization: SX
- constituents:
- O: [0.0886257, -0.144848, 0.615674, -0.769487]
fraction: 1.0
phase: Aluminum
homogenization: SX
"""
c = [{'constituents':u} for u in ConfigMaterial._constituents(**constituents)]
for k,v in kwargs.items():
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if hasattr(v,'__len__') and not isinstance(v,str):
if len(v) != len(c):
raise ValueError('len mismatch 1')
for i,vv in enumerate(v):
c[i][k] = [w.item() for w in vv] if isinstance(vv,np.ndarray) else vv.item()
else:
for i in range(len(c)):
c[i][k] = v
dup = copy.deepcopy(self)
if 'material' not in dup: dup['material'] = []
dup['material'] +=c
return dup
@staticmethod
def _constituents(N=1,**kwargs):
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"""Construct list of constituents."""
for v in kwargs.values():
if hasattr(v,'__len__') and not isinstance(v,str): N_material = len(v)
if N == 1:
m = [[{'fraction':1.0}] for _ in range(N_material)]
for k,v in kwargs.items():
if hasattr(v,'__len__') and not isinstance(v,str):
if len(v) != N_material:
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raise ValueError('len mismatch 2')
for i,vv in enumerate(np.array(v)):
m[i][0][k] = [w.item() for w in vv] if isinstance(vv,np.ndarray) else vv.item()
else:
for i in range(N_material):
m[i][0][k] = v
return m
else:
raise NotImplementedError