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Commit 6eea32c

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handle missing tridentate substructures
1 parent 69121bb commit 6eea32c

1 file changed

Lines changed: 12 additions & 3 deletions

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rmgpy/data/thermo.py

Lines changed: 12 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1846,12 +1846,21 @@ def _add_adsorption_correction(self, adsorption_thermo, adsorption_groups, molec
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else: # >2 surface sites
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data = None
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sts = self.sidt_taggings_and_decompositions["Pt111_multidentate_adsorption_corrections"](molecule)
1849+
Nsts = 0
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for st in sts:
18501851
if data is None:
1851-
data = self.sidts["Pt111_bidentate_adsorption_corrections"].evaluate(st)
1852+
dE = self.sidts["Pt111_bidentate_adsorption_corrections"].evaluate(st)
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else:
1853-
data += self.sidts["Pt111_bidentate_adsorption_corrections"].evaluate(st)
1854-
data /= len(sts)
1854+
dE = self.sidts["Pt111_bidentate_adsorption_corrections"].evaluate(st)
1855+
1856+
if dE is not None:
1857+
if data is None:
1858+
data = dE
1859+
else:
1860+
data += dE
1861+
Nsts += 1
1862+
1863+
data /= Nsts
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unc = [275.3710444584647,
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35.06003505844255,
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9.443946756077908,

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