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fix minor issue with no equilibrium
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yoelcortes committed May 27, 2024
1 parent df4de2c commit 268818e
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions thermosteam/equilibrium/vle.py
Original file line number Diff line number Diff line change
Expand Up @@ -1382,6 +1382,7 @@ def _setup(self, gas_reaction=None, liquid_reaction=None):
self._liquid_mol = liquid_mol = imol['l']
self._vapor_mol = vapor_mol = imol['g']
mol = liquid_mol + vapor_mol
if not mol.any(): raise NoEquilibrium('no chemicals to perform equilibrium')
nonzero = set(mol.nonzero_keys())
if gas_reaction:
nonzero.update(
Expand All @@ -1401,15 +1402,14 @@ def _setup(self, gas_reaction=None, liquid_reaction=None):
eq_chems = chemicals.tuple
eq_chems = [eq_chems[i] for i in index]
reset = True
self._nonzero = set(nonzero)
self._nonzero = nonzero
self._index = index
if gas_reaction and [i.ID for i in eq_chems] != [i.ID for i in gas_reaction.chemicals]:
gas_reaction.reset_thermo(gas_reaction.thermo.subset(eq_chems))
if liquid_reaction and [i.ID for i in eq_chems] != [i.ID for i in liquid_reaction.chemicals]:
liquid_reaction.reset_thermo(liquid_reaction.thermo.subset(eq_chems))

# Get overall composition
if not mol.any(): raise NoEquilibrium('no chemicals to perform equilibrium')
self._F_mass = (chemicals.MW * mol).sum()
self._mol_vle = mol_vle = mol[index]

Expand All @@ -1420,6 +1420,7 @@ def _setup(self, gas_reaction=None, liquid_reaction=None):
vapor_mol[LNK_index] = light_mol = mol[LNK_index]
liquid_mol[LNK_index] = 0
liquid_mol[HNK_index] = heavy_mol = mol[HNK_index]
if not mol_vle.any(): raise NoEquilibrium('no chemicals to perform equilibrium')
self._F_mol_light = F_mol_light = light_mol.sum()
self._F_mol_heavy = F_mol_heavy = (heavy_mol * chemicals._heavy_solutes).sum()
self._F_mol_vle = F_mol_vle = mol_vle.sum()
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