import copy import numpy as np from . import grid_filters from . import Config from . import Lattice from . import Rotation from . import Table class ConfigMaterial(Config): """Material configuration.""" 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) @staticmethod def load_table(fname,coordinates=None,constituents={},**kwargs): """ Load from an ASCII table. Parameters ---------- fname : str, file handle, or damask.Table 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 >>> damask.Table.load('small.txt') 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.load_table('small.txt','pos',{'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 """ t = Table.load(fname) if coordinates is not None: t = t.sort_by([f'{i}_{coordinates}' for i in range(3,0,-1)]) grid_filters.coord0_check(t.get(coordinates)) 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 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: 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,**kwargs): """ Add material entries. Parameters ---------- 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 -------- >>> 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(): 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): """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: 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