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Commit 9f292118 authored by eric pellegrini's avatar eric pellegrini

bug fix in coordination number analysis: some pairs were never taken into account

parent 8320fc41
......@@ -93,7 +93,8 @@ class CoordinationNumber(DistanceHistogram):
self._concentrations[k] /= nFrames
nAtomsPerElement = self.configuration['atom_selection'].get_natoms()
for at1,at2 in self._elementsPairs:
for pair in self._elementsPairs:
at1,at2 = pair
ni = nAtomsPerElement[at1]
nj = nAtomsPerElement[at2]
......@@ -120,6 +121,7 @@ class CoordinationNumber(DistanceHistogram):
cBeta = self._concentrations[pair[1]]
invPair = pair[::-1]
print pair, cnIntra
self._outputData["cn_intra_%s%s" % pair][:] = self.averageDensity*cBeta*cnIntra
self._outputData["cn_inter_%s%s" % pair][:] = self.averageDensity*cBeta*cnInter
self._outputData["cn_total_%s%s" % pair][:] = self.averageDensity*cBeta*cnTotal
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