| # | Line 231 | Line 231 | int main(int argc, char *argv []) { | |
|---|---|---|
| 231 | for (int i=0; i < nComponents; i++) { | |
| 232 | molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites; | |
| 233 | totalMolecules += nMol.at(i); | |
| 234 | < | molecularMasses.push_back(getMolMass(oldInfo->getMoleculeStamp(i), |
| 235 | < | oldInfo->getForceField())); |
| 234 | > | molecularMasses.push_back(MoLocator::getMolMass(oldInfo->getMoleculeStamp(i), |
| 235 | > | oldInfo->getForceField())); |
| 236 | totalMass += (RealType)(nMol.at(i)) * molecularMasses.at(i); | |
| 237 | } | |
| 238 | RealType avgMass = totalMass / (RealType) totalMolecules; | |
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