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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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int main(int argc, char* argv[]){ |
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//register force fields |
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registerForceFields(); |
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//register force fields |
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registerForceFields(); |
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gengetopt_args_info args_info; |
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gengetopt_args_info args_info; |
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//parse the command line option |
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if (cmdline_parser (argc, argv, &args_info) != 0) { |
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exit(1) ; |
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} |
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//parse the command line option |
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if (cmdline_parser (argc, argv, &args_info) != 0) { |
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exit(1) ; |
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} |
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//get the dumpfile name and meta-data file name |
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std::string dumpFileName = args_info.input_arg; |
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//get the dumpfile name and meta-data file name |
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std::string dumpFileName = args_info.input_arg; |
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std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; |
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std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; |
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std::string sele1; |
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std::string sele2; |
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std::string sele1; |
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std::string sele2; |
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if (args_info.sele1_given) { |
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sele1 = args_info.sele1_arg; |
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if (args_info.sele1_given) { |
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sele1 = args_info.sele1_arg; |
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}else { |
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char* sele1Env= getenv("OOPSE_SELE1"); |
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if (sele1Env) { |
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sele1 = sele1Env; |
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}else { |
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char* sele1Env= getenv("OOPSE_SELE1"); |
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if (sele1Env) { |
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sele1 = sele1Env; |
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}else { |
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sprintf( painCave.errMsg, |
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sprintf( painCave.errMsg, |
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"neither --sele1 option nor $OOPSE_SELE1 is set"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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if (args_info.sele2_given) { |
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sele2 = args_info.sele2_arg; |
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}else { |
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char* sele2Env = getenv("OOPSE_SELE2"); |
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if (sele2Env) { |
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sele2 = sele2Env; |
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} else { |
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sele2 = sele1; |
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} |
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if (args_info.sele2_given) { |
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sele2 = args_info.sele2_arg; |
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}else { |
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char* sele2Env = getenv("OOPSE_SELE2"); |
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if (sele2Env) { |
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sele2 = sele2Env; |
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} else { |
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sele2 = sele1; |
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} |
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} |
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//parse md file and set up the system |
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SimCreator creator; |
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SimInfo* info = creator.createSim(mdFileName, false); |
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//parse md file and set up the system |
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SimCreator creator; |
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SimInfo* info = creator.createSim(mdFileName, false); |
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TimeCorrFunc* corrFunc; |
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if (args_info.dcorr_given){ |
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corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2); |
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} else if (args_info.rcorr_given) { |
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corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2); |
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} |
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else if (args_info.vcorr_given) { |
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corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2); |
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} |
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TimeCorrFunc* corrFunc; |
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if (args_info.dcorr_given){ |
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corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2); |
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} else if (args_info.rcorr_given) { |
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corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2); |
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} |
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else if (args_info.vcorr_given) { |
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corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2); |
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} |
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if (args_info.output_given) { |
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corrFunc->setOutputName(args_info.output_arg); |
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} |
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if (args_info.output_given) { |
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corrFunc->setOutputName(args_info.output_arg); |
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} |
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corrFunc->doCorrelate(); |
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corrFunc->doCorrelate(); |
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delete corrFunc; |
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delete info; |
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delete corrFunc; |
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delete info; |
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return 0; |
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return 0; |
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} |
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