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#include <fstream> |
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#include <string> |
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#include "applications/staticProps/StaticPropsCmd.h" |
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#include "brains/Register.hpp" |
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#include "brains/SimCreator.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "io/DumpReader.hpp" |
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#include "utils/simError.h" |
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#include "applications/staticProps/StaticPropsCmd.h" |
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#include "applications/staticProps/GofR.hpp" |
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#include "applications/staticProps/GofRAngle.hpp" |
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#include "applications/staticProps/GofAngle2.hpp" |
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#include "applications/staticProps/GofXyz.hpp" |
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using namespace oopse; |
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int main(int argc, char* argv[]){ |
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std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; |
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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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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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}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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"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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} |
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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.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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} |
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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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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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double rcut; |
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double rsw; |
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info->getCutoff(rcut, rsw); |
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maxLen = rcut + rsw; |
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} |
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GofR rdf(info, dumpFileName, sele1, sele2, args_info.length_arg); |
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if (args_info.nbins_given) { |
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rdf.setNBins(args_info.nbins_arg); |
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RadialDistrFunc* rdf; |
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if (args_info.gofr_given){ |
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GofR* r = new GofR(info, dumpFileName, sele1, sele2); |
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r->setNRBins(args_info.nrbins_arg); |
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r->setLength(maxLen); |
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rdf = r; |
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} else if (args_info.r_theta_given) { |
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GofRTheta* rTheta = new GofRTheta(info, dumpFileName, sele1, sele2); |
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rTheta->setNRBins(args_info.nrbins_arg); |
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rTheta->setLength(maxLen); |
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rTheta->setNAngleBins(args_info.nanglebins_arg); |
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rdf = rTheta; |
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} |
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else if (args_info.r_omega_given) { |
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GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2); |
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rdf.process(); |
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rOmega->setNRBins(args_info.nrbins_arg); |
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rOmega->setLength(maxLen); |
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rOmega->setNAngleBins(args_info.nanglebins_arg); |
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rdf = rOmega; |
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} else if (args_info.theta_omega_given) { |
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GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2); |
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rAngle2->setNAngleBins(args_info.nanglebins_arg); |
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rdf = rAngle2; |
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} else if (args_info.xyz_given) { |
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GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2); |
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xyz->setNRBins(args_info.nrbins_arg); |
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xyz->setLength(maxLen); |
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rdf = xyz; |
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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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delete rdf; |
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delete info; |
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return 0; |
