diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index 860a5c6254..42b34ee471 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -371,9 +371,9 @@ def loadOldDictionary(self, path, pattern): self.entries[label].item = makeLogicNode(' '.join(lines[1:]) ) # Otherwise convert adjacency list to molecule or pattern elif pattern: - self.entries[label].item = Group().fromAdjacencyList(record) + self.entries[label].item = Group().fromAdjacencyList(record,saturateH=True) else: - self.entries[label].item = Molecule().fromAdjacencyList(record) + self.entries[label].item = Molecule().fromAdjacencyList(record,saturateH=True) except InvalidAdjacencyListError, e: logging.error('Error while loading old-style dictionary "{0}"'.format(path)) logging.error('Error occurred while parsing adjacency list "{0}"'.format(label)) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index bdf154f492..b5db0c6cda 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1168,7 +1168,7 @@ def __generateProductStructures(self, reactantStructures, maps, forward, **optio radical1 = atom1.radicalElectrons spin1 = atom1.spinMultiplicity - if radical1 > 1 and radical1 < 4: + if atom1.label != '' and radical1 > 1 and radical1 < 4: if radical1 == 2 and spin1 == 3: atom1.setSpinMultiplicity(1) @@ -1245,7 +1245,7 @@ def __generateProductStructures(self, reactantStructures, maps, forward, **optio radical2 = atom2.radicalElectrons spin2 = atom2.spinMultiplicity - if radical2 > 1 and radical2 < 4: + if atom2.label != '' and radical2 > 1 and radical2 < 4: if radical2 == 2 and spin2 == 3: atom2.setSpinMultiplicity(1) diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 36c0bcffa4..5d6679086e 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -1040,7 +1040,6 @@ def prune(self, reactionSystems, fluxToleranceKeepInEdge, maximumEdgeSpecies): numCoreSpecies = len(self.core.species) numEdgeSpecies = len(self.edge.species) - numPdepNetworks = self.networkCount # All edge species that have not existed for more than two enlarge # iterations are ineligible for pruning @@ -1057,7 +1056,7 @@ def prune(self, reactionSystems, fluxToleranceKeepInEdge, maximumEdgeSpecies): if maxEdgeSpeciesRates[i] < rate: maxEdgeSpeciesRates[i] = rate - for i in range(numPdepNetworks): + for i in range(len(self.networkList)): network = self.networkList[i] rate = reactionSystem.maxNetworkLeakRates[i] # Add the fraction of the network leak rate contributed by