--- trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp 2005/04/15 22:03:16 2203 +++ trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp 2005/04/15 22:04:00 2204 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -59,101 +59,101 @@ int main(int argc, char* argv[]){ int main(int argc, char* argv[]){ - //register force fields - registerForceFields(); + //register force fields + registerForceFields(); - gengetopt_args_info args_info; + gengetopt_args_info args_info; - //parse the command line option - if (cmdline_parser (argc, argv, &args_info) != 0) { - exit(1) ; - } + //parse the command line option + if (cmdline_parser (argc, argv, &args_info) != 0) { + exit(1) ; + } - //get the dumpfile name and meta-data file name - std::string dumpFileName = args_info.input_arg; + //get the dumpfile name and meta-data file name + std::string dumpFileName = args_info.input_arg; - std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; + std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; - std::string sele1; - std::string sele2; + std::string sele1; + std::string sele2; - if (args_info.sele1_given) { - sele1 = args_info.sele1_arg; + if (args_info.sele1_given) { + sele1 = args_info.sele1_arg; + }else { + char* sele1Env= getenv("OOPSE_SELE1"); + if (sele1Env) { + sele1 = sele1Env; }else { - char* sele1Env= getenv("OOPSE_SELE1"); - if (sele1Env) { - sele1 = sele1Env; - }else { - sprintf( painCave.errMsg, + sprintf( painCave.errMsg, "neither --sele1 option nor $OOPSE_SELE1 is set"); - painCave.severity = OOPSE_ERROR; - painCave.isFatal = 1; - simError(); - } + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); } + } - if (args_info.sele2_given) { - sele2 = args_info.sele2_arg; - }else { - char* sele2Env = getenv("OOPSE_SELE2"); - if (sele2Env) { - sele2 = sele2Env; - } else { - sprintf( painCave.errMsg, + if (args_info.sele2_given) { + sele2 = args_info.sele2_arg; + }else { + char* sele2Env = getenv("OOPSE_SELE2"); + if (sele2Env) { + sele2 = sele2Env; + } else { + sprintf( painCave.errMsg, "neither --sele2 option nor $OOPSE_SELE2 is set"); - painCave.severity = OOPSE_ERROR; - painCave.isFatal = 1; - simError(); - } + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); } + } - //parse md file and set up the system - SimCreator creator; - SimInfo* info = creator.createSim(mdFileName); + //parse md file and set up the system + SimCreator creator; + SimInfo* info = creator.createSim(mdFileName); - double maxLen; - if (args_info.length_given) { - maxLen = args_info.length_arg; - } else { - Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); - maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; - } + double maxLen; + if (args_info.length_given) { + maxLen = args_info.length_arg; + } else { + Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); + maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; + } - RadialDistrFunc* rdf; - if (args_info.gofr_given){ - rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); - } else if (args_info.r_theta_given) { - rdf = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_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); - } else if (args_info.theta_omega_given) { - rdf = 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); - } else { - sprintf( painCave.errMsg, + RadialDistrFunc* rdf; + if (args_info.gofr_given){ + rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); + } else if (args_info.r_theta_given) { + rdf = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_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); + } else if (args_info.theta_omega_given) { + rdf = 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); + } else { + sprintf( painCave.errMsg, "--refsele must set when --gxyz is used"); - painCave.severity = OOPSE_ERROR; - painCave.isFatal = 1; - simError(); - } + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); } + } - if (args_info.output_given) { - rdf->setOutputName(args_info.output_arg); - } - if (args_info.step_given) { - rdf->setStep(args_info.step_arg); - } + if (args_info.output_given) { + rdf->setOutputName(args_info.output_arg); + } + if (args_info.step_given) { + rdf->setStep(args_info.step_arg); + } - rdf->process(); + rdf->process(); - delete rdf; - delete info; + delete rdf; + delete info; - return 0; + return 0; }