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Commit 6e89e067 authored by Robert McGibbon's avatar Robert McGibbon
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force integer division

parent 260b9598
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Showing with 11 additions and 11 deletions
wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @ 6e89e067
...@@ -335,8 +335,8 @@ class PrmtopLoader(object): ...@@ -335,8 +335,8 @@ class PrmtopLoader(object):
% ((bondPointers[ii], % ((bondPointers[ii],
bondPointers[ii+1]),)) bondPointers[ii+1]),))
iType=int(bondPointers[ii+2])-1 iType=int(bondPointers[ii+2])-1
returnList.append((int(bondPointers[ii])/3, returnList.append((int(bondPointers[ii])//3,
int(bondPointers[ii+1])/3, int(bondPointers[ii+1])//3,
float(forceConstant[iType])*forceConstConversionFactor, float(forceConstant[iType])*forceConstConversionFactor,
float(bondEquil[iType])*lengthConversionFactor)) float(bondEquil[iType])*lengthConversionFactor))
return returnList return returnList
...@@ -383,9 +383,9 @@ class PrmtopLoader(object): ...@@ -383,9 +383,9 @@ class PrmtopLoader(object):
anglePointers[ii+1], anglePointers[ii+1],
anglePointers[ii+2]),)) anglePointers[ii+2]),))
iType=int(anglePointers[ii+3])-1 iType=int(anglePointers[ii+3])-1
self._angleList.append((int(anglePointers[ii])/3, self._angleList.append((int(anglePointers[ii])//3,
int(anglePointers[ii+1])/3, int(anglePointers[ii+1])//3,
int(anglePointers[ii+2])/3, int(anglePointers[ii+2])//3,
float(forceConstant[iType])*forceConstConversionFactor, float(forceConstant[iType])*forceConstConversionFactor,
float(angleEquil[iType]))) float(angleEquil[iType])))
return self._angleList return self._angleList
...@@ -411,10 +411,10 @@ class PrmtopLoader(object): ...@@ -411,10 +411,10 @@ class PrmtopLoader(object):
dihedralPointers[ii+2], dihedralPointers[ii+2],
dihedralPointers[ii+3]),)) dihedralPointers[ii+3]),))
iType=int(dihedralPointers[ii+4])-1 iType=int(dihedralPointers[ii+4])-1
self._dihedralList.append((int(dihedralPointers[ii])/3, self._dihedralList.append((int(dihedralPointers[ii])//3,
int(dihedralPointers[ii+1])/3, int(dihedralPointers[ii+1])//3,
abs(int(dihedralPointers[ii+2]))/3, abs(int(dihedralPointers[ii+2]))//3,
abs(int(dihedralPointers[ii+3]))/3, abs(int(dihedralPointers[ii+3]))//3,
float(forceConstant[iType])*forceConstConversionFactor, float(forceConstant[iType])*forceConstConversionFactor,
float(phase[iType]), float(phase[iType]),
int(0.5+float(periodicity[iType])))) int(0.5+float(periodicity[iType]))))
...@@ -429,8 +429,8 @@ class PrmtopLoader(object): ...@@ -429,8 +429,8 @@ class PrmtopLoader(object):
nonbondTerms = self.getNonbondTerms() nonbondTerms = self.getNonbondTerms()
for ii in range(0,len(dihedralPointers),5): for ii in range(0,len(dihedralPointers),5):
if int(dihedralPointers[ii+2])>0 and int(dihedralPointers[ii+3])>0: if int(dihedralPointers[ii+2])>0 and int(dihedralPointers[ii+3])>0:
iAtom = int(dihedralPointers[ii])/3 iAtom = int(dihedralPointers[ii])//3
lAtom = int(dihedralPointers[ii+3])/3 lAtom = int(dihedralPointers[ii+3])//3
chargeProd = charges[iAtom]*charges[lAtom] chargeProd = charges[iAtom]*charges[lAtom]
(rVdwI, epsilonI) = nonbondTerms[iAtom] (rVdwI, epsilonI) = nonbondTerms[iAtom]
(rVdwL, epsilonL) = nonbondTerms[lAtom] (rVdwL, epsilonL) = nonbondTerms[lAtom]
......
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