--- trunk/src/applications/randomBuilder/randomBuilder.cpp 2014/03/13 13:03:11 1978 +++ trunk/src/applications/randomBuilder/randomBuilder.cpp 2015/03/07 21:41:51 2071 @@ -168,18 +168,18 @@ int main(int argc, char *argv []) { std::vector molFractions; std::vector molecularMasses; std::vector nMol; - int nComponents = components.size(); - + std::size_t nComponents = components.size(); + if (nComponents == 1) { molFractions.push_back(1.0); } else { if (args_info.molFraction_given == nComponents) { - for (int i = 0; i < nComponents; i++) { + for (std::size_t i = 0; i < nComponents; i++) { molFractions.push_back(args_info.molFraction_arg[i]); } } else if (args_info.molFraction_given == nComponents-1) { RealType remainingFraction = 1.0; - for (int i = 0; i < nComponents-1; i++) { + for (std::size_t i = 0; i < nComponents-1; i++) { molFractions.push_back(args_info.molFraction_arg[i]); remainingFraction -= molFractions[i]; } @@ -196,7 +196,7 @@ int main(int argc, char *argv []) { RealType totalFraction = 0.0; - for (int i = 0; i < nComponents; i++) { + for (std::size_t i = 0; i < nComponents; i++) { if (molFractions.at(i) < 0.0) { sprintf(painCave.errMsg, "One of the requested molFractions was" " less than zero!"); @@ -218,7 +218,7 @@ int main(int argc, char *argv []) { } int remaining = nSites; - for (int i=0; i < nComponents-1; i++) { + for (std::size_t i=0; i < nComponents-1; i++) { nMol.push_back(int((RealType)nSites * molFractions.at(i))); remaining -= nMol.at(i); } @@ -228,7 +228,7 @@ int main(int argc, char *argv []) { int totalMolecules = 0; RealType totalMass = 0.0; - for (int i=0; i < nComponents; i++) { + for (std::size_t i=0; i < nComponents; i++) { molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites; totalMolecules += nMol.at(i); molecularMasses.push_back(MoLocator::getMolMass(oldInfo->getMoleculeStamp(i), @@ -314,12 +314,12 @@ int main(int argc, char *argv []) { // Randomize a vector of ints: vector ids; - for (unsigned int i = 0; i < sites.size(); i++) ids.push_back(i); + for (std::size_t i = 0; i < sites.size(); i++) ids.push_back(i); std::random_shuffle(ids.begin(), ids.end()); Molecule* mol; int l = 0; - for (int i = 0; i < nComponents; i++){ + for (std::size_t i = 0; i < nComponents; i++){ locator = new MoLocator(newInfo->getMoleculeStamp(i), newInfo->getForceField()); for (int n = 0; n < nMol.at(i); n++) { @@ -368,7 +368,7 @@ void createMdFile(const std::string&oldMdFileName, oldMdFile.getline(buffer, MAXLEN); - unsigned int i = 0; + std::size_t i = 0; while (!oldMdFile.eof()) { //correct molecule number