Source code for pycalphad.core.constraints

from symengine import Symbol
from pycalphad.core.constants import INTERNAL_CONSTRAINT_SCALING, MULTIPHASE_CONSTRAINT_SCALING
from pycalphad.codegen.sympydiff_utils import build_constraint_functions
from collections import namedtuple

ConstraintTuple = namedtuple('ConstraintTuple', ['internal_cons_func', 'internal_cons_jac', 'internal_cons_hess',
                                                 'multiphase_cons_func', 'multiphase_cons_jac', 'multiphase_cons_hess',
                                                 'num_internal_cons', 'num_multiphase_cons'])


[docs]def is_multiphase_constraint(cond): cond = str(cond) if cond == 'N' or cond.startswith('X_'): return True else: return False
[docs]def build_constraints(mod, variables, conds, parameters=None): internal_constraints = mod.get_internal_constraints() internal_constraints = [INTERNAL_CONSTRAINT_SCALING*x for x in internal_constraints] multiphase_constraints = mod.get_multiphase_constraints(conds) multiphase_constraints = [MULTIPHASE_CONSTRAINT_SCALING*x for x in multiphase_constraints] cf_output = build_constraint_functions(variables, internal_constraints, parameters=parameters) internal_cons_func = cf_output.cons_func internal_cons_jac = cf_output.cons_jac internal_cons_hess = cf_output.cons_hess result_build = build_constraint_functions(variables + [Symbol('NP')], multiphase_constraints, parameters=parameters) multiphase_cons_func = result_build.cons_func multiphase_cons_jac = result_build.cons_jac multiphase_cons_hess = result_build.cons_hess return ConstraintTuple(internal_cons_func=internal_cons_func, internal_cons_jac=internal_cons_jac, internal_cons_hess=internal_cons_hess, multiphase_cons_func=multiphase_cons_func, multiphase_cons_jac=multiphase_cons_jac, multiphase_cons_hess=multiphase_cons_hess, num_internal_cons=len(internal_constraints), num_multiphase_cons=len(multiphase_constraints))
[docs]def get_multiphase_constraint_rhs(conds): return [MULTIPHASE_CONSTRAINT_SCALING*float(value) for cond, value in conds.items() if is_multiphase_constraint(cond)]