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#include "utils/simError.h" |
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#include "applications/staticProps/StaticPropsCmd.h" |
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#include "applications/staticProps/StaticAnalyser.hpp" |
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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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#include "applications/staticProps/P2OrderParameter.hpp" |
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#include "applications/staticProps/SCDOrderParameter.hpp" |
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using namespace oopse; |
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|
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} |
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} |
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bool batchMode; |
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if (args_info.scd_given){ |
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if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) { |
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batchMode = false; |
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} else if (args_info.molname_given && args_info.begin_given && args_info.end_given) { |
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if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) { |
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sprintf( painCave.errMsg, |
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"below conditions are not satisfied:\n" |
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"0 <= begin && 0<= end && begin <= end-2\n"); |
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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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batchMode = true; |
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} else{ |
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sprintf( painCave.errMsg, |
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"either --sele1, --sele2, --sele3 are specified," |
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" or --molname, --begin, --end are specified\n"); |
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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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} |
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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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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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StaticAnalyser* analyser; |
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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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analyser= 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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analyser = 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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analyser = 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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analyser = 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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analyser= 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.isFatal = 1; |
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simError(); |
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} |
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} else if (args_info.p2_given) { |
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analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); |
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} else if (args_info.scd_given) { |
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if (batchMode) { |
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analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, |
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args_info.begin_arg, args_info.end_arg); |
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} else{ |
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std::string sele3 = args_info.sele3_arg; |
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analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); |
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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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analyser->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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analyser->setStep(args_info.step_arg); |
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} |
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rdf->process(); |
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analyser->process(); |
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delete rdf; |
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delete analyser; |
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delete info; |
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return 0; |