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Commit f0e042fa authored by Chengwen Liu's avatar Chengwen Liu
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Added 2 args for EpsilonRule

parent ebde14b7
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceVdwForce.cpp
View file @ f0e042fa
...@@ -294,7 +294,7 @@ double AmoebaReferenceVdwForce::calculateForceAndEnergy(int numParticles, ...@@ -294,7 +294,7 @@ double AmoebaReferenceVdwForce::calculateForceAndEnergy(int numParticles,
if (exclusions[jj] == 0) { if (exclusions[jj] == 0) {
double combinedSigma = (this->*_combineSigmas)(sigmaI, sigmas[jj]); double combinedSigma = (this->*_combineSigmas)(sigmaI, sigmas[jj]);
double combinedEpsilon = (this->*_combineEpsilons)(epsilonI, epsilons[jj]); double combinedEpsilon = (this->*_combineEpsilons)(epsilonI, epsilons[jj], sigmaI, sigmas[jj]);
Vec3 force; Vec3 force;
energy += calculatePairIxn(combinedSigma, combinedEpsilon, energy += calculatePairIxn(combinedSigma, combinedEpsilon,
...@@ -354,7 +354,7 @@ double AmoebaReferenceVdwForce::calculateForceAndEnergy(int numParticles, ...@@ -354,7 +354,7 @@ double AmoebaReferenceVdwForce::calculateForceAndEnergy(int numParticles,
int siteJ = pair.second; int siteJ = pair.second;
double combinedSigma = (this->*_combineSigmas)(sigmas[siteI], sigmas[siteJ]); double combinedSigma = (this->*_combineSigmas)(sigmas[siteI], sigmas[siteJ]);
double combinedEpsilon = (this->*_combineEpsilons)(epsilons[siteI], epsilons[siteJ]); double combinedEpsilon = (this->*_combineEpsilons)(epsilons[siteI], epsilons[siteJ], sigmas[siteI], sigmas[siteJ]);
Vec3 force; Vec3 force;
energy += calculatePairIxn(combinedSigma, combinedEpsilon, energy += calculatePairIxn(combinedSigma, combinedEpsilon,
......
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