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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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sprintf( painCave.errMsg, |
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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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sprintf( painCave.errMsg, |
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"neither --sele2 option nor $OOPSE_SELE2 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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//parse md file and set up the system |
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SimCreator creator; |
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SimInfo* info = creator.createSim(mdFileName); |
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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); |
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double maxLen; |
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if (args_info.length_given) { |
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maxLen = args_info.length_arg; |
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} else { |
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Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
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maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; |
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} |
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double maxLen; |
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if (args_info.length_given) { |
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maxLen = args_info.length_arg; |
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} else { |
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Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
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maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; |
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} |
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RadialDistrFunc* rdf; |
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if (args_info.gofr_given){ |
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rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
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} else if (args_info.r_theta_given) { |
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rdf = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
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} else if (args_info.r_omega_given) { |
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rdf = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
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} else if (args_info.theta_omega_given) { |
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rdf = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); |
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} else if (args_info.xyz_given) { |
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rdf= new GofXyz(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
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RadialDistrFunc* rdf; |
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if (args_info.gofr_given){ |
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rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
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} else if (args_info.r_theta_given) { |
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rdf = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
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} else if (args_info.r_omega_given) { |
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rdf = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
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} else if (args_info.theta_omega_given) { |
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rdf = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); |
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} else if (args_info.gxyz_given) { |
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if (args_info.refsele_given) { |
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rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg); |
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} else { |
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sprintf( painCave.errMsg, |
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"--refsele must set when --gxyz is used"); |
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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.output_given) { |
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rdf->setOutputName(args_info.output_arg); |
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} |
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if (args_info.step_given) { |
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rdf->setStep(args_info.step_arg); |
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} |
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if (args_info.output_given) { |
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rdf->setOutputName(args_info.output_arg); |
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} |
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if (args_info.step_given) { |
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rdf->setStep(args_info.step_arg); |
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} |
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rdf->process(); |
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rdf->process(); |
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delete rdf; |
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delete info; |
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delete rdf; |
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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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