Commit d17167f4 authored by Lee-Ping Wang's avatar Lee-Ping Wang
Browse files

Fixed tabbing

parent 557fbb68
......@@ -173,40 +173,40 @@ double AmoebaVdwForceImpl::calcDispersionCorrection(const System& system, const
// GEOMETRIC = 2
// CUBIC-MEAN = 3
if (sigmaCombiningRule == "ARITHMETIC") {
sigma = iSigma + jSigma;
sigma = iSigma + jSigma;
} else if (sigmaCombiningRule == "GEOMETRIC") {
sigma = 2.0f * std::sqrt(iSigma * jSigma);
sigma = 2.0f * std::sqrt(iSigma * jSigma);
} else {
double iSigma2 = iSigma*iSigma;
double jSigma2 = jSigma*jSigma;
if ((iSigma2 + jSigma2) != 0.0) {
sigma = 2.0f * (iSigma2 * iSigma + jSigma2 * jSigma) / (iSigma2 + jSigma2);
} else {
sigma = 0.0;
}
double iSigma2 = iSigma*iSigma;
double jSigma2 = jSigma*jSigma;
if ((iSigma2 + jSigma2) != 0.0) {
sigma = 2.0f * (iSigma2 * iSigma + jSigma2 * jSigma) / (iSigma2 + jSigma2);
} else {
sigma = 0.0;
}
}
// ARITHMETIC = 1
// GEOMETRIC = 2
// HARMONIC = 3
// HHG = 4
if (epsilonCombiningRule == "ARITHMETIC") {
epsilon = 0.5f * (iEpsilon + jEpsilon);
epsilon = 0.5f * (iEpsilon + jEpsilon);
} else if (epsilonCombiningRule == "GEOMETRIC") {
epsilon = std::sqrt(iEpsilon * jEpsilon);
epsilon = std::sqrt(iEpsilon * jEpsilon);
} else if (epsilonCombiningRule == "HARMONIC") {
if ((iEpsilon + jEpsilon) != 0.0) {
epsilon = 2.0f * (iEpsilon * jEpsilon) / (iEpsilon + jEpsilon);
} else {
epsilon = 0.0;
}
if ((iEpsilon + jEpsilon) != 0.0) {
epsilon = 2.0f * (iEpsilon * jEpsilon) / (iEpsilon + jEpsilon);
} else {
epsilon = 0.0;
}
} else {
double epsilonS = std::sqrt(iEpsilon) + std::sqrt(jEpsilon);
if (epsilonS != 0.0) {
epsilon = 4.0f * (iEpsilon * jEpsilon) / (epsilonS * epsilonS);
} else {
epsilon = 0.0;
}
}
double epsilonS = std::sqrt(iEpsilon) + std::sqrt(jEpsilon);
if (epsilonS != 0.0) {
epsilon = 4.0f * (iEpsilon * jEpsilon) / (epsilonS * epsilonS);
} else {
epsilon = 0.0;
}
}
int count = class1->second * class2->second;
// Below is an exact copy of stuff from the previous block.
double rv = sigma;
......
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