--- trunk/src/applications/dynamicProps/DynamicProps.cpp 2011/05/19 18:12:09 1566 +++ trunk/src/applications/dynamicProps/DynamicProps.cpp 2011/08/26 17:55:44 1615 @@ -46,6 +46,7 @@ #include "brains/Register.hpp" #include "brains/SimCreator.hpp" #include "brains/SimInfo.hpp" +#include "utils/StringUtils.hpp" #include "utils/simError.h" #include "applications/dynamicProps/DynamicPropsCmd.h" @@ -58,6 +59,8 @@ #include "applications/dynamicProps/DirectionalRCorrFunc.hpp" #include "applications/dynamicProps/EnergyCorrFunc.hpp" #include "applications/dynamicProps/StressCorrFunc.hpp" +#include "applications/dynamicProps/SystemDipoleCorrFunc.hpp" +#include "applications/dynamicProps/MomentumCorrFunc.hpp" using namespace OpenMD; @@ -107,28 +110,41 @@ int main(int argc, char* argv[]){ } } + // use the memory string to figure out how much memory we can use: + char *end; + long long int memSize = memparse(args_info.memory_arg, &end); + sprintf( painCave.errMsg, + "Amount of memory being used: %llu bytes\n", memSize); + painCave.severity = OPENMD_INFO; + painCave.isFatal = 0; + simError(); + //parse md file and set up the system SimCreator creator; SimInfo* info = creator.createSim(dumpFileName, false); TimeCorrFunc* corrFunc; - if (args_info.dcorr_given){ - corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2); + if(args_info.sdcorr_given){ + corrFunc = new SystemDipoleCorrFunc(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) { - corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2); + corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.r_rcorr_given) { - corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2); + corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.thetacorr_given) { - corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2); + corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.drcorr_given) { - corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2); + corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.vcorr_given) { - corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2); + corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.helfandEcorr_given){ - corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2); + corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize); } else if (args_info.stresscorr_given){ - corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2); + 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) @@ -141,7 +157,7 @@ int main(int argc, char* argv[]){ simError(); } - corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order); + corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize); } if (args_info.output_given) {