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ENH: Model: Change some uses of subs to symbol_replace for performance #340

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merged 1 commit into from May 25, 2021
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ENH: Model: Change some uses of subs to symbol_replace for performance #340

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14 changes: 7 additions & 7 deletions pycalphad/model.py
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Expand Up @@ -728,7 +728,7 @@ def magnetic_energy(self, dbe):
(1., True),
evaluate=False
)
self.BMAG = self.beta = beta.subs(self._symbols)
self.BMAG = self.beta = self.symbol_replace(beta, self._symbols)

curie_temp = \
self.redlich_kister_sum(phase, param_search, tc_param_query)
Expand All @@ -737,7 +737,7 @@ def magnetic_energy(self, dbe):
(1., True),
evaluate=False
)
self.TC = self.curie_temperature = tc.subs(self._symbols)
self.TC = self.curie_temperature = self.symbol_replace(tc, self._symbols)

# Used to prevent singularity
tau_positive_tc = v.T / (curie_temp + 1e-9)
Expand Down Expand Up @@ -817,9 +817,9 @@ def xiong_magnetic_energy(self, dbe):
neel_temp = \
self.redlich_kister_sum(phase, param_search, nt_param_query)

self.TC = self.curie_temperature = curie_temp.subs(self._symbols)
self.NT = self.neel_temperature = neel_temp.subs(self._symbols)
self.BMAG = self.beta = beta.subs(self._symbols)
self.TC = self.curie_temperature = self.symbol_replace(curie_temp, self._symbols)
self.NT = self.neel_temperature = self.symbol_replace(neel_temp, self._symbols)
self.BMAG = self.beta = self.symbol_replace(beta, self._symbols)

tau_curie = v.T / curie_temp
tau_curie = tau_curie.xreplace({zoo: 1.0e10})
Expand Down Expand Up @@ -1187,12 +1187,12 @@ def _pure_element_test(constituent_array):
# set all the free site fractions to one, this should effectively delete any mixing terms spuriously added, e.g. idmix
site_frac_subs = {sf: 1 for sf in mod_pure.ast.free_symbols if isinstance(sf, v.SiteFraction)}
for mod_key, mod_val in mod_pure.models.items():
mod_pure.models[mod_key] = mod_val.subs(site_frac_subs)
mod_pure.models[mod_key] = self.symbol_replace(mod_val, site_frac_subs)
moles = self.moles(ref_state.species)
# get the output property of interest, substitute the fixed state variables (e.g. T=298.15) and add the pure element moles weighted term to the list of terms
# substitution of fixed state variables has to happen after getting the attribute in case there are any derivatives involving that state variable
for out in reference_dict.keys():
mod_out = getattr(mod_pure, out).subs(ref_state.fixed_statevars)
mod_out = self.symbol_replace(getattr(mod_pure, out), ref_state.fixed_statevars)
reference_dict[out].append(mod_out*moles)

# set the attribute on the class
Expand Down