--- trunk/src/applications/dynamicProps/DynamicProps.cpp 2013/10/29 16:02:58 1937 +++ trunk/src/applications/dynamicProps/DynamicProps.cpp 2015/03/07 21:41:51 2071 @@ -64,6 +64,8 @@ #include "applications/dynamicProps/SystemDipoleCorrFunc.hpp" #include "applications/dynamicProps/MomentumCorrFunc.hpp" #include "applications/dynamicProps/cOHz.hpp" +#include "applications/dynamicProps/BondCorrFunc.hpp" +#include "applications/dynamicProps/FreqFlucCorrFunc.hpp" using namespace OpenMD; @@ -125,9 +127,10 @@ int main(int argc, char* argv[]){ SimCreator creator; SimInfo* info = creator.createSim(dumpFileName, false); - TimeCorrFunc* corrFunc; + TimeCorrFunc* corrFunc = NULL; if(args_info.sdcorr_given){ - corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize); + 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){ @@ -139,17 +142,26 @@ int main(int argc, char* argv[]){ } else if (args_info.thetacorr_given) { corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.drcorr_given) { - corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize); + corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, + memSize); } else if (args_info.vcorr_given) { corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize); + } else if (args_info.vcorrZ_given) { + corrFunc = new VCorrFuncZ(info, dumpFileName, sele1, sele2, memSize); + } else if (args_info.vcorrR_given) { + corrFunc = new VCorrFuncR(info, dumpFileName, sele1, sele2, memSize); + } else if (args_info.bondcorr_given) { + corrFunc = new BondCorrFunc(info, dumpFileName, sele1, memSize); } else if (args_info.helfandEcorr_given){ 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.freqfluccorr_given){ + corrFunc = new FreqFlucCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.lcorr_given) { - int order; + int order(0); if (args_info.order_given) order = args_info.order_arg; else { @@ -160,9 +172,10 @@ int main(int argc, char* argv[]){ simError(); } - corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize); + corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, + memSize); } else if (args_info.lcorrZ_given) { - int order; + int order(0); if (args_info.order_given) order = args_info.order_arg; else { @@ -173,10 +186,11 @@ int main(int argc, char* argv[]){ simError(); } - corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize); + corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order, + args_info.nzbins_arg, memSize); } else if (args_info.cohZ_given) { - int order; + int order(0); if (args_info.order_given) order = args_info.order_arg; else { @@ -187,7 +201,8 @@ int main(int argc, char* argv[]){ simError(); } - corrFunc = new COHZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize); + corrFunc = new COHZ(info, dumpFileName, sele1, sele2, order, + args_info.nzbins_arg, memSize); }