DAMASK_EICMD/python/damask/_configmaterial.py

331 lines
11 KiB
Python

import copy
import numpy as np
from . import Config
from . import Rotation
from . import Orientation
class ConfigMaterial(Config):
"""Material configuration."""
_defaults = {'material': [],
'homogenization': {},
'phase': {}}
def __init__(self,d={}):
"""Initialize object with default dictionary keys."""
super().__init__(d)
for k,v in self._defaults.items():
if k not in self: self[k] = v
def save(self,fname='material.yaml',**kwargs):
"""
Save to yaml file.
Parameters
----------
fname : file, str, or pathlib.Path, optional
Filename or file for writing. Defaults to 'material.yaml'.
**kwargs
Keyword arguments parsed to yaml.dump.
"""
super().save(fname,**kwargs)
@classmethod
def load(cls,fname='material.yaml'):
"""
Load from yaml file.
Parameters
----------
fname : file, str, or pathlib.Path, optional
Filename or file for writing. Defaults to 'material.yaml'.
"""
return super(ConfigMaterial,cls).load(fname)
@staticmethod
def from_table(table,constituents={},**kwargs):
"""
Load from an ASCII table.
Parameters
----------
table : damask.Table
Table that contains material information.
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
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,{'O':'qu','phase':'phase'},homogenization='homog')
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
homogenization: {}
phase: {}
"""
constituents_ = {k:table.get(v) for k,v in constituents.items()}
kwargs_ = {k:table.get(v) for k,v in kwargs.items()}
_,idx = np.unique(np.hstack(list({**constituents_,**kwargs_}.values())),return_index=True,axis=0)
idx = np.sort(idx)
constituents_ = {k:np.atleast_1d(v[idx].squeeze()) for k,v in constituents_.items()}
kwargs_ = {k:np.atleast_1d(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
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:
ok &= len(self['material']) > 0
if len(self['material']) < 1: print('Incomplete material definition')
if ok:
homogenization = set()
phase = set()
for i,v in enumerate(self['material']):
if 'homogenization' in v:
homogenization.add(v['homogenization'])
else:
print(f'No homogenization specified in material {i}')
ok = False
if 'constituents' in v:
for ii,vv in enumerate(v['constituents']):
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:
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:
Orientation(lattice=v['lattice'])
except KeyError:
s = v['lattice']
print(f"Invalid lattice: '{s}' in phase '{k}'")
ok = False
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'])
if 'O' in c:
try:
Rotation.from_quaternion(c['O'])
except ValueError:
o = c['O']
print(f"Invalid orientation: '{o}' in material '{i}'")
ok = False
if not np.isclose(f,1.0):
print(f"Invalid total fraction '{f}' in material '{i}'")
ok = False
return ok
def material_rename_phase(self,mapping,ID=None,constituent=None):
"""
Change phase name in material.
Parameters
----------
mapping: dictionary
Mapping from old name to new name
ID: list of ints, optional
Limit renaming to selected material IDs.
constituent: list of ints, optional
Limit renaming to selected constituents.
"""
dup = copy.deepcopy(self)
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
def material_rename_homogenization(self,mapping,ID=None):
"""
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)
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=None,**kwargs):
"""
Add material entries.
Parameters
----------
constituents : dict, optional
Entries for 'constituents' as key-value pair.
**kwargs
Key-value pairs.
Examples
--------
>>> import damask
>>> O = damask.Rotation.from_random(3).as_quaternion()
>>> phase = ['Aluminum','Steel','Aluminum']
>>> m = damask.ConfigMaterial().material_add(constituents={'phase':phase,'O':O},
... homogenization='SX')
>>> m
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
homogenization: {}
phase: {}
"""
length = -1
for v in kwargs.values():
if hasattr(v,'__len__') and not isinstance(v,str):
if length != -1 and len(v) != length:
raise ValueError('Cannot add entries of different length')
else:
length = len(v)
length = max(1,length)
c = [{} for _ in range(length)] if constituents is None else \
[{'constituents':u} for u in ConfigMaterial._constituents(**constituents)]
if len(c) == 1: c = [copy.deepcopy(c[0]) for _ in range(length)]
if length != 1 and length != len(c):
raise ValueError('Cannot add entries of different length')
for k,v in kwargs.items():
if hasattr(v,'__len__') and not isinstance(v,str):
for i,vv in enumerate(v):
c[i][k] = vv.item() if isinstance(vv,np.generic) else vv
else:
for i in range(len(c)):
c[i][k] = v
dup = copy.deepcopy(self)
dup['material'] = dup['material'] + c if 'material' in dup else c
return dup
@staticmethod
def _constituents(N=1,**kwargs):
"""Construct list of constituents."""
N_material=1
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:
raise ValueError('Cannot add entries of different length')
for i,vv in enumerate(np.array(v)):
m[i][0][k] = vv.item() if isinstance(vv,np.generic) else vv
else:
for i in range(N_material):
m[i][0][k] = v
return m
else:
raise NotImplementedError