--- trunk/src/applications/dynamicProps/DynamicProps.cpp 2011/08/08 18:53:40 1604 +++ trunk/src/applications/dynamicProps/DynamicProps.cpp 2012/08/22 02:28:28 1782 @@ -36,14 +36,14 @@ * [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). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include #include #include -#include "brains/Register.hpp" #include "brains/SimCreator.hpp" #include "brains/SimInfo.hpp" #include "utils/StringUtils.hpp" @@ -60,15 +60,14 @@ #include "applications/dynamicProps/EnergyCorrFunc.hpp" #include "applications/dynamicProps/StressCorrFunc.hpp" #include "applications/dynamicProps/SystemDipoleCorrFunc.hpp" +#include "applications/dynamicProps/MomentumCorrFunc.hpp" + using namespace OpenMD; int main(int argc, char* argv[]){ - //register force fields - registerForceFields(); - gengetopt_args_info args_info; //parse the command line option @@ -116,8 +115,8 @@ int main(int argc, char* argv[]){ "Amount of memory being used: %llu bytes\n", memSize); painCave.severity = OPENMD_INFO; painCave.isFatal = 0; - simError(); - + simError(); + //parse md file and set up the system SimCreator creator; SimInfo* info = creator.createSim(dumpFileName, false); @@ -142,6 +141,8 @@ int main(int argc, char* argv[]){ corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.stresscorr_given){ corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize); + } else if (args_info.momentum_given){ + corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.lcorr_given) { int order; if (args_info.order_given)