--- trunk/OOPSE-3.0/src/applications/dynamicProps/DynamicProps.cpp 2005/02/14 17:35:25 2017 +++ trunk/OOPSE-3.0/src/applications/dynamicProps/DynamicProps.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 @@ -57,78 +57,78 @@ 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 { - sele2 = sele1; - } + if (args_info.sele2_given) { + sele2 = args_info.sele2_arg; + }else { + char* sele2Env = getenv("OOPSE_SELE2"); + if (sele2Env) { + sele2 = sele2Env; + } else { + sele2 = sele1; } + } - //parse md file and set up the system - SimCreator creator; - SimInfo* info = creator.createSim(mdFileName, false); + //parse md file and set up the system + SimCreator creator; + SimInfo* info = creator.createSim(mdFileName, false); - TimeCorrFunc* corrFunc; - if (args_info.dcorr_given){ - corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2); - } else if (args_info.rcorr_given) { - corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2); - } - else if (args_info.vcorr_given) { - corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2); - } + TimeCorrFunc* corrFunc; + if (args_info.dcorr_given){ + corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2); + } else if (args_info.rcorr_given) { + corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2); + } + else if (args_info.vcorr_given) { + corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2); + } - if (args_info.output_given) { - corrFunc->setOutputName(args_info.output_arg); - } + if (args_info.output_given) { + corrFunc->setOutputName(args_info.output_arg); + } - corrFunc->doCorrelate(); + corrFunc->doCorrelate(); - delete corrFunc; - delete info; + delete corrFunc; + delete info; - return 0; + return 0; }