Source code for pycalphad.core.starting_point

from pycalphad import variables as v
from pycalphad.core.lower_convex_hull import lower_convex_hull
from pycalphad.core.light_dataset import LightDataset
from xarray import Dataset
import numpy as np
from collections import OrderedDict


[docs]def global_min_is_possible(conditions, state_variables): """ Determine whether global minimization is possible to perform under the given set of conditions. Global minimization is possible when only T, P, N, compositions and/or chemical potentials are specified, but may not be possible with other conditions because there may be multiple (or zero) solutions. Parameters ---------- conditions : dict state_variables : iterable of StateVariables Returns ------- bool """ global_min = True for cond in conditions.keys(): if cond in state_variables or \ isinstance(cond, v.Composition) or \ isinstance(cond, v.ChemicalPotential) or \ cond == v.N: continue global_min = False return global_min
[docs]def starting_point(conditions, state_variables, phase_records, grid): """ Find a starting point for the solution using a sample of the system energy surface. Parameters ---------- conditions : OrderedDict Mapping of StateVariable to array of condition values. state_variables : list A list of the state variables (e.g., N, P, T) used in this calculation. phase_records : dict Mapping of phase names (strings) to PhaseRecords. grid : Dataset A sample of the energy surface of the system. The sample should at least cover the same state variable space as specified in the conditions. Returns ------- Dataset """ global_min_enabled = global_min_is_possible(conditions, state_variables) from pycalphad import __version__ as pycalphad_version active_phases = sorted(phase_records.keys()) # Ensure that '_FAKE_' will fit in the phase name array max_phase_name_len = max(max([len(x) for x in active_phases]), 6) maximum_internal_dof = max(prx.phase_dof for prx in phase_records.values()) nonvacant_elements = phase_records[active_phases[0]].nonvacant_elements coord_dict = OrderedDict([(str(key), value) for key, value in conditions.items()]) grid_shape = tuple(len(x) for x in coord_dict.values()) coord_dict['vertex'] = np.arange( len(nonvacant_elements) + 1) # +1 is to accommodate the degenerate degree of freedom at the invariant reactions coord_dict['component'] = nonvacant_elements conds_as_strings = [str(k) for k in conditions.keys()] specified_elements = set() for i in conditions.keys(): # Assume that a condition specifying a species contributes to constraining it if not hasattr(i, 'species'): continue specified_elements |= set(i.species.constituents.keys()) - {'VA'} dependent_comp = set(nonvacant_elements) - specified_elements if len(dependent_comp) != 1: raise ValueError('Number of dependent components different from one') if global_min_enabled: result = LightDataset( {'NP': (conds_as_strings + ['vertex'], np.empty(grid_shape + (len(nonvacant_elements)+1,))), 'GM': (conds_as_strings, np.empty(grid_shape)), 'MU': (conds_as_strings + ['component'], np.empty(grid_shape + (len(nonvacant_elements),))), 'X': (conds_as_strings + ['vertex', 'component'], np.empty(grid_shape + (len(nonvacant_elements)+1, len(nonvacant_elements),))), 'Y': (conds_as_strings + ['vertex', 'internal_dof'], np.empty(grid_shape + (len(nonvacant_elements)+1, maximum_internal_dof,))), 'Phase': (conds_as_strings + ['vertex'], np.empty(grid_shape + (len(nonvacant_elements)+1,), dtype='U%s' % max_phase_name_len)), 'points': (conds_as_strings + ['vertex'], np.empty(grid_shape + (len(nonvacant_elements)+1,), dtype=np.int32)) }, coords=coord_dict, attrs={'engine': 'pycalphad %s' % pycalphad_version}) result = lower_convex_hull(grid, state_variables, result) else: raise NotImplementedError('Conditions not yet supported') return result