--- trunk/src/applications/staticProps/StaticProps.cpp 2005/05/26 22:45:00 543 +++ trunk/src/applications/staticProps/StaticProps.cpp 2006/05/16 02:06:37 956 @@ -56,8 +56,13 @@ #include "applications/staticProps/GofAngle2.hpp" #include "applications/staticProps/GofXyz.hpp" #include "applications/staticProps/P2OrderParameter.hpp" +#include "applications/staticProps/SCDOrderParameter.hpp" +#include "applications/staticProps/DensityPlot.hpp" +#include "applications/staticProps/RhoZ.hpp" +#ifndef WITHOUT_FFTW +#include "applications/staticProps/Hxy.hpp" +#endif - using namespace oopse; int main(int argc, char* argv[]){ @@ -88,7 +93,7 @@ int main(int argc, char* argv[]){ char* sele1Env= getenv("OOPSE_SELE1"); if (sele1Env) { sele1 = sele1Env; - }else { + }else if (!args_info.scd_given) { sprintf( painCave.errMsg, "neither --sele1 option nor $OOPSE_SELE1 is set"); painCave.severity = OOPSE_ERROR; @@ -103,7 +108,9 @@ int main(int argc, char* argv[]){ char* sele2Env = getenv("OOPSE_SELE2"); if (sele2Env) { sele2 = sele2Env; - } else { + } else if (args_info.density_given) { + sele2 = "select all"; + } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given) { sprintf( painCave.errMsg, "neither --sele2 option nor $OOPSE_SELE2 is set"); painCave.severity = OOPSE_ERROR; @@ -112,6 +119,31 @@ int main(int argc, char* argv[]){ } } + bool batchMode; + if (args_info.scd_given){ + if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) { + batchMode = false; + } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) { + if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) { + sprintf( painCave.errMsg, + "below conditions are not satisfied:\n" + "0 <= begin && 0<= end && begin <= end-2\n"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } + batchMode = true; + } else{ + sprintf( painCave.errMsg, + "either --sele1, --sele2, --sele3 are specified," + " or --molname, --begin, --end are specified\n"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + + } + } + //parse md file and set up the system SimCreator creator; SimInfo* info = creator.createSim(mdFileName); @@ -145,6 +177,23 @@ int main(int argc, char* argv[]){ } } else if (args_info.p2_given) { analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); + } else if (args_info.scd_given) { + if (batchMode) { + analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, + args_info.begin_arg, args_info.end_arg); + } else{ + std::string sele3 = args_info.sele3_arg; + analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); + } + }else if (args_info.density_given) { + analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); + } else if (args_info.slab_density_given) { + Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); + analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg); +#ifndef WITHOUT_FFTW + }else if (args_info.hxy_given) { + analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg); +#endif } if (args_info.output_given) {