--- trunk/src/applications/randomBuilder/randomBuilder.cpp 2009/11/25 20:02:06 1390 +++ trunk/src/applications/randomBuilder/randomBuilder.cpp 2012/08/22 02:28:28 1782 @@ -35,14 +35,14 @@ * [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). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * - * * randomBuilder.cpp * * Created by Charles F. Vardeman II on 10 Apr 2006. * @author Charles F. Vardeman II - * @version $Id: randomBuilder.cpp,v 1.8 2009-11-25 20:01:58 gezelter Exp $ + * @version $Id$ * */ @@ -77,8 +77,6 @@ int main(int argc, char *argv []) { int main(int argc, char *argv []) { - // register force fields - registerForceFields(); registerLattice(); gengetopt_args_info args_info; @@ -317,7 +315,7 @@ int main(int argc, char *argv []) { // Randomize a vector of ints: vector ids; - for (int i = 0; i < sites.size(); i++) ids.push_back(i); + for (unsigned int i = 0; i < sites.size(); i++) ids.push_back(i); std::random_shuffle(ids.begin(), ids.end()); Molecule* mol; @@ -370,12 +368,12 @@ void createMdFile(const std::string&oldMdFileName, oldMdFile.getline(buffer, MAXLEN); - int i = 0; + unsigned int i = 0; while (!oldMdFile.eof()) { //correct molecule number if (strstr(buffer, "nMol") != NULL) { - if(i