DAMASK_EICMD/python/damask/_configmaterial.py

import copy

import numpy as np

from . import Config
from . import Lattice
from . import Rotation

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 : dict
            Keyword arguments parsed to yaml.dump.

        """
        super().save(fname,**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: scalar or numpy.ndarray
        **kwargs: tbd

        Examples
        --------
        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')

        """
        c = [{'constituents':u} for u in ConfigMaterial._constituents(**constituents)]
        for k,v in kwargs.items():
            if isinstance(v,np.ndarray):
                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):
        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
                    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