--- trunk/src/applications/randomBuilder/randomBuilder.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/applications/randomBuilder/randomBuilder.cpp 2014/03/13 13:03:11 1978 @@ -34,7 +34,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * @@ -231,8 +231,8 @@ int main(int argc, char *argv []) { for (int i=0; i < nComponents; i++) { molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites; totalMolecules += nMol.at(i); - molecularMasses.push_back(getMolMass(oldInfo->getMoleculeStamp(i), - oldInfo->getForceField())); + molecularMasses.push_back(MoLocator::getMolMass(oldInfo->getMoleculeStamp(i), + oldInfo->getForceField())); totalMass += (RealType)(nMol.at(i)) * molecularMasses.at(i); } RealType avgMass = totalMass / (RealType) totalMolecules; @@ -283,8 +283,7 @@ int main(int argc, char *argv []) { createMdFile(inputFileName, outputFileName, nMol); - if (oldInfo != NULL) - delete oldInfo; + delete oldInfo; // We need to read in the new SimInfo object, then Parse the // md file and set up the system @@ -349,6 +348,7 @@ int main(int argc, char *argv []) { sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been " "generated.\n", outputFileName.c_str()); painCave.isFatal = 0; + painCave.severity = OPENMD_INFO; simError(); return 0; }