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Merge pull request #2285 from ReactionMechanismGenerator/bidentate_checks
remove check for adsorbate getting adsorbed again
2 parents a06bed3 + 6d7f152 commit 73dcb29

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rmgpy/data/kinetics/family.py

Lines changed: 3 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -2133,10 +2133,6 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
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# No reaction with these reactants in this template
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return []
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2136-
if adsorbate_molecules[0].contains_surface_site():
2137-
# An adsorbed molecule can't adsorb again
2138-
return []
2139-
21402136
for r in template_reactants:
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if not r.is_surface_site():
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template_adsorbate = r
@@ -2170,8 +2166,9 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
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elif len(reactants) == 3 and len(template_reactants) == 3:
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"""
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This could be a surface reaction
2173-
A + X + X <=> BX + CX (dissociative adsorption)
2174-
A + X + X <=> AXX (bidentate adsorption)
2169+
A + X + X <=> BX + CX (dissociative adsorption)
2170+
A + X + X <=> AXX (bidentate adsorption)
2171+
ABX + X + X <=> AXX + BX (dissociation to bidentate)
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or a termolecular gas phase reaction
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A + B + C <=> stuff
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We check the two scenarios in that order.
@@ -2201,10 +2198,6 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
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# Three reactants not containing two surface sites
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return []
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2204-
if adsorbate_molecules[0].contains_surface_site():
2205-
# An adsorbed molecule can't adsorb again
2206-
return []
2207-
22082201
for r in template_reactants:
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if not r.is_surface_site():
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template_adsorbate = r

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