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#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
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#include "applications/staticProps/Hxy.hpp" |
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#endif |
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#include "applications/staticProps/RhoR.hpp" |
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using namespace oopse; |
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//parse md file and set up the system |
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SimCreator creator; |
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std::cout << "dumpFile = " << dumpFileName << "\n"; |
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SimInfo* info = creator.createSim(dumpFileName); |
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RealType maxLen; |
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StaticAnalyser* analyser; |
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if (args_info.gofr_given){ |
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analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
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analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, |
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args_info.nbins_arg); |
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} else if (args_info.r_theta_given) { |
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analyser = 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, |
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args_info.nbins_arg, args_info.nanglebins_arg); |
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} else if (args_info.r_omega_given) { |
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analyser = 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, |
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args_info.nbins_arg, args_info.nanglebins_arg); |
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} else if (args_info.theta_omega_given) { |
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analyser = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); |
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analyser = new GofAngle2(info, dumpFileName, sele1, sele2, |
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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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analyser= 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, |
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maxLen, args_info.nbins_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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} else if (args_info.rp2_given){ |
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analyser = new RippleOP(info, dumpFileName, sele1, sele2); |
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} else if (args_info.bo_given){ |
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if (args_info.rcut_given && args_info.LegendreL_given) { |
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if (args_info.rcut_given) { |
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analyser = new BondOrderParameter(info, dumpFileName, sele1, |
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args_info.rcut_arg, |
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args_info.LegendreL_arg); |
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args_info.nbins_arg); |
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} else { |
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sprintf( painCave.errMsg, |
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"Both the cutoff radius (rcut) and LegendreL must be specified when calculating Bond Order Parameters"); |
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"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); |
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} |
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}else if (args_info.density_given) { |
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analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
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analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, |
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args_info.nbins_arg); |
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} else if (args_info.slab_density_given) { |
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Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
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analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg); |
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analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nbins_arg); |
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#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
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}else if (args_info.hxy_given) { |
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< |
analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg); |
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analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, |
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args_info.nbins_y_arg, args_info.nbins_arg); |
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#endif |
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}else if (args_info.rho_r_given) { |
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if (args_info.radius_given){ |
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analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg); |
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}else{ |
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sprintf( painCave.errMsg, |
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"A particle radius (radius) must be specified when calculating Rho(r)"); |
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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) { |