"platforms/cpu/src/CpuConstantPotentialForceAvx2.cpp" did not exist on "bcc6216dd062d374c4793e5a71f97d5696e80a47"
Commit 4d32047c authored by peastman's avatar peastman
Browse files

Merge pull request #1279 from peastman/nucleic

Support nucleic acids in AMOEBA 2009
parents 42b7ccd3 69d7dc4f
...@@ -2625,7 +2625,7 @@ class AmoebaPiTorsionGenerator: ...@@ -2625,7 +2625,7 @@ class AmoebaPiTorsionGenerator:
atom1 = bond.atom1 atom1 = bond.atom1
atom2 = bond.atom2 atom2 = bond.atom2
if (len(data.atomBonds[atom1]) == 3 and len(data.atomBonds[atom1]) == 3): if (len(data.atomBonds[atom1]) == 3 and len(data.atomBonds[atom2]) == 3):
type1 = data.atomType[data.atoms[atom1]] type1 = data.atomType[data.atoms[atom1]]
type2 = data.atomType[data.atoms[atom2]] type2 = data.atomType[data.atoms[atom2]]
...@@ -2910,7 +2910,7 @@ class AmoebaTorsionTorsionGenerator: ...@@ -2910,7 +2910,7 @@ class AmoebaTorsionTorsionGenerator:
# match in reverse order # match in reverse order
if (type5 in types1 and type4 in types2 and type3 in types3 and type2 in types4 and type1 in types5): elif (type5 in types1 and type4 in types2 and type3 in types3 and type2 in types4 and type1 in types5):
chiralAtomIndex = self.getChiralAtomIndex(data, sys, ib, ic, id) chiralAtomIndex = self.getChiralAtomIndex(data, sys, ib, ic, id)
force.addTorsionTorsion(ie, id, ic, ib, ia, chiralAtomIndex, self.gridIndex[i]) force.addTorsionTorsion(ie, id, ic, ib, ia, chiralAtomIndex, self.gridIndex[i])
......
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