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