--- trunk/src/applications/staticProps/StaticProps.cpp 2005/04/15 22:04:00 507 +++ trunk/src/applications/staticProps/StaticProps.cpp 2007/04/11 23:27:20 1128 @@ -50,10 +50,22 @@ #include "utils/simError.h" #include "applications/staticProps/StaticPropsCmd.h" +#include "applications/staticProps/StaticAnalyser.hpp" #include "applications/staticProps/GofR.hpp" #include "applications/staticProps/GofRAngle.hpp" #include "applications/staticProps/GofAngle2.hpp" #include "applications/staticProps/GofXyz.hpp" +#include "applications/staticProps/P2OrderParameter.hpp" +#include "applications/staticProps/BondOrderParameter.hpp" +#include "applications/staticProps/BOPofR.hpp" +#include "applications/staticProps/RippleOP.hpp" +#include "applications/staticProps/SCDOrderParameter.hpp" +#include "applications/staticProps/DensityPlot.hpp" +#include "applications/staticProps/RhoZ.hpp" +#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) +#include "applications/staticProps/Hxy.hpp" +#endif +#include "applications/staticProps/RhoR.hpp" using namespace oopse; @@ -69,51 +81,94 @@ int main(int argc, char* argv[]){ exit(1) ; } - - //get the dumpfile name and meta-data file name + //get the dumpfile name std::string dumpFileName = args_info.input_arg; - - std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; - - std::string sele1; std::string sele2; + bool userSpecifiedSelect1; + bool userSpecifiedSelect2; + // check the first selection argument, or set it to the environment + // variable, or failing that, set it to "select all" + if (args_info.sele1_given) { sele1 = args_info.sele1_arg; - }else { + } else { char* sele1Env= getenv("OOPSE_SELE1"); if (sele1Env) { sele1 = sele1Env; - }else { - sprintf( painCave.errMsg, - "neither --sele1 option nor $OOPSE_SELE1 is set"); - painCave.severity = OOPSE_ERROR; - painCave.isFatal = 1; - simError(); + } else { + sele1 = "select all"; } } - + + // check the second selection argument, or set it to the environment + // variable, or failing that, set it to "select all" + if (args_info.sele2_given) { sele2 = args_info.sele2_arg; - }else { + } else { char* sele2Env = getenv("OOPSE_SELE2"); if (sele2Env) { sele2 = sele2Env; - } else { + } else { + sele2 = "select all"; + } + } + + + // Problems if sele1 wasn't specified, but +// if (!args_info.scd_given) { +// sprintf( painCave.errMsg, +// "neither --sele1 option nor $OOPSE_SELE1 is set"); +// painCave.severity = OOPSE_ERROR; +// painCave.isFatal = 1; +// simError(); +// } +// } + + // Problems if sele1 wasn't specified + +// 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; +// painCave.isFatal = 1; +// simError(); +// } +// } + + 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, - "neither --sele2 option nor $OOPSE_SELE2 is set"); + "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); + std::cout << "dumpFile = " << dumpFileName << "\n"; + SimInfo* info = creator.createSim(dumpFileName); - double maxLen; + RealType maxLen; if (args_info.length_given) { maxLen = args_info.length_arg; } else { @@ -121,18 +176,23 @@ int main(int argc, char* argv[]){ maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; } - RadialDistrFunc* rdf; + StaticAnalyser* analyser; if (args_info.gofr_given){ - rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); + analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, + args_info.nbins_arg); } else if (args_info.r_theta_given) { - rdf = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); + analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, + args_info.nbins_arg, args_info.nanglebins_arg); } else if (args_info.r_omega_given) { - rdf = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); + analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, + args_info.nbins_arg, args_info.nanglebins_arg); } else if (args_info.theta_omega_given) { - rdf = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); + analyser = new GofAngle2(info, dumpFileName, sele1, sele2, + args_info.nanglebins_arg); } else if (args_info.gxyz_given) { if (args_info.refsele_given) { - rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg); + analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, + maxLen, args_info.nbins_arg); } else { sprintf( painCave.errMsg, "--refsele must set when --gxyz is used"); @@ -140,18 +200,74 @@ int main(int argc, char* argv[]){ painCave.isFatal = 1; simError(); } + } else if (args_info.p2_given) { + analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); + } else if (args_info.rp2_given){ + analyser = new RippleOP(info, dumpFileName, sele1, sele2); + } else if (args_info.bo_given){ + if (args_info.rcut_given) { + analyser = new BondOrderParameter(info, dumpFileName, sele1, + args_info.rcut_arg, + args_info.nbins_arg); + } else { + sprintf( painCave.errMsg, + "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } + } else if (args_info.bor_given){ + if (args_info.rcut_given) { + analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, + args_info.nbins_arg, maxLen); + } else { + sprintf( painCave.errMsg, + "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } + } 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.nbins_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.nbins_arg); +#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) + }else if (args_info.hxy_given) { + analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, + args_info.nbins_y_arg, args_info.nbins_arg); +#endif + }else if (args_info.rho_r_given) { + if (args_info.radius_given){ + analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg); + }else{ + sprintf( painCave.errMsg, + "A particle radius (radius) must be specified when calculating Rho(r)"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } } - + if (args_info.output_given) { - rdf->setOutputName(args_info.output_arg); + analyser->setOutputName(args_info.output_arg); } if (args_info.step_given) { - rdf->setStep(args_info.step_arg); + analyser->setStep(args_info.step_arg); } - rdf->process(); + analyser->process(); - delete rdf; + delete analyser; delete info; return 0;