--- trunk/src/applications/dynamicProps/DynamicProps.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/applications/dynamicProps/DynamicProps.cpp 2013/06/16 15:15:42 1879 @@ -35,7 +35,7 @@ * * [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). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -50,6 +50,7 @@ #include "utils/simError.h" #include "applications/dynamicProps/DynamicPropsCmd.h" +#include "applications/dynamicProps/SelectionCorrFunc.hpp" #include "applications/dynamicProps/DipoleCorrFunc.hpp" #include "applications/dynamicProps/RCorrFunc.hpp" #include "applications/dynamicProps/VCorrFunc.hpp" @@ -62,8 +63,6 @@ #include "applications/dynamicProps/SystemDipoleCorrFunc.hpp" #include "applications/dynamicProps/MomentumCorrFunc.hpp" - - using namespace OpenMD; int main(int argc, char* argv[]){ @@ -99,7 +98,7 @@ int main(int argc, char* argv[]){ if (args_info.sele2_given) { sele2 = args_info.sele2_arg; - }else { + } else { char* sele2Env = getenv("SELECTION2"); if (sele2Env) { sele2 = sele2Env; @@ -121,10 +120,11 @@ int main(int argc, char* argv[]){ SimCreator creator; SimInfo* info = creator.createSim(dumpFileName, false); - TimeCorrFunc* corrFunc; if(args_info.sdcorr_given){ corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize); + } else if (args_info.selecorr_given){ + corrFunc = new SelectionCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.dcorr_given){ corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.rcorr_given) {