Commit 4341179c authored by peastman's avatar peastman
Browse files

Merge pull request #1322 from swails/py3

Python 3 does not have dict.itervalues
parents 7b778da3 40cdd7f2
...@@ -778,7 +778,7 @@ def _findAtomMatches(atoms, template, bondedTo, externalBonds, matches, hasMatch ...@@ -778,7 +778,7 @@ def _findAtomMatches(atoms, template, bondedTo, externalBonds, matches, hasMatch
def _findMatchErrors(forcefield, res): def _findMatchErrors(forcefield, res):
"""Try to guess why a residue failed to match any template and return an error message.""" """Try to guess why a residue failed to match any template and return an error message."""
residueCounts = _countResidueAtoms([atom.element for atom in res.atoms()]) residueCounts = _countResidueAtoms([atom.element for atom in res.atoms()])
numResidueAtoms = sum(residueCounts.itervalues()) numResidueAtoms = sum(residueCounts.values())
numResidueHeavyAtoms = sum(residueCounts[element] for element in residueCounts if element not in (None, elem.hydrogen)) numResidueHeavyAtoms = sum(residueCounts[element] for element in residueCounts if element not in (None, elem.hydrogen))
# Loop over templates and see how closely each one might match. # Loop over templates and see how closely each one might match.
...@@ -797,7 +797,7 @@ def _findMatchErrors(forcefield, res): ...@@ -797,7 +797,7 @@ def _findMatchErrors(forcefield, res):
# If there are too many missing atoms, discard this template. # If there are too many missing atoms, discard this template.
numTemplateAtoms = sum(templateCounts.itervalues()) numTemplateAtoms = sum(templateCounts.values())
numTemplateHeavyAtoms = sum(templateCounts[element] for element in templateCounts if element not in (None, elem.hydrogen)) numTemplateHeavyAtoms = sum(templateCounts[element] for element in templateCounts if element not in (None, elem.hydrogen))
if numTemplateAtoms > numBestMatchAtoms: if numTemplateAtoms > numBestMatchAtoms:
continue continue
......
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