--- trunk/src/applications/staticProps/StaticProps.cpp 2006/09/19 21:14:11 1039 +++ trunk/src/applications/staticProps/StaticProps.cpp 2007/09/17 20:05:51 1180 @@ -57,13 +57,17 @@ #include "applications/staticProps/GofXyz.hpp" #include "applications/staticProps/P2OrderParameter.hpp" #include "applications/staticProps/BondOrderParameter.hpp" +#include "applications/staticProps/BOPofR.hpp" #include "applications/staticProps/RippleOP.hpp" #include "applications/staticProps/SCDOrderParameter.hpp" #include "applications/staticProps/DensityPlot.hpp" #include "applications/staticProps/RhoZ.hpp" +#include "applications/staticProps/BondAngleDistribution.hpp" +#include "applications/staticProps/NanoVolume.hpp" #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) #include "applications/staticProps/Hxy.hpp" #endif +#include "applications/staticProps/RhoR.hpp" using namespace oopse; @@ -163,6 +167,7 @@ int main(int argc, char* argv[]){ //parse md file and set up the system SimCreator creator; + std::cout << "dumpFile = " << dumpFileName << "\n"; SimInfo* info = creator.createSim(dumpFileName); RealType maxLen; @@ -175,16 +180,21 @@ int main(int argc, char* argv[]){ StaticAnalyser* analyser; if (args_info.gofr_given){ - analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); + analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, + args_info.nbins_arg); } else if (args_info.r_theta_given) { - analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); + analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, + args_info.nbins_arg, args_info.nanglebins_arg); } else if (args_info.r_omega_given) { - analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); + analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, + args_info.nbins_arg, args_info.nanglebins_arg); } else if (args_info.theta_omega_given) { - analyser = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); + analyser = new GofAngle2(info, dumpFileName, sele1, sele2, + args_info.nanglebins_arg); } else if (args_info.gxyz_given) { if (args_info.refsele_given) { - analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg); + analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, + maxLen, args_info.nbins_arg); } else { sprintf( painCave.errMsg, "--refsele must set when --gxyz is used"); @@ -197,17 +207,39 @@ int main(int argc, char* argv[]){ } else if (args_info.rp2_given){ analyser = new RippleOP(info, dumpFileName, sele1, sele2); } else if (args_info.bo_given){ - if (args_info.rcut_given && args_info.LegendreL_given) { + if (args_info.rcut_given) { analyser = new BondOrderParameter(info, dumpFileName, sele1, args_info.rcut_arg, - args_info.LegendreL_arg); + args_info.nbins_arg); } else { sprintf( painCave.errMsg, - "Both the cutoff radius (rcut) and LegendreL must be specified when calculating Bond Order Parameters"); + "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } + } else if (args_info.bor_given){ + if (args_info.rcut_given) { + analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, + args_info.nbins_arg, maxLen); + } else { + sprintf( painCave.errMsg, + "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); painCave.severity = OOPSE_ERROR; painCave.isFatal = 1; simError(); } + } else if (args_info.bad_given){ + if (args_info.rcut_given) { + analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg, + args_info.nbins_arg); + } else { + sprintf( painCave.errMsg, + "A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } } else if (args_info.scd_given) { if (batchMode) { analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, @@ -217,14 +249,28 @@ int main(int argc, char* argv[]){ analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); } }else if (args_info.density_given) { - analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); + analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, + args_info.nbins_arg); } else if (args_info.slab_density_given) { Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); - analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg); + analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nbins_arg); #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) }else if (args_info.hxy_given) { - analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg); + analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, + args_info.nbins_y_arg, args_info.nbins_arg); #endif + }else if (args_info.rho_r_given) { + if (args_info.radius_given){ + analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg); + }else{ + sprintf( painCave.errMsg, + "A particle radius (radius) must be specified when calculating Rho(r)"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } + }else if (args_info.hullvol_given) { + analyser = new NanoVolume(info, dumpFileName, sele1); } if (args_info.output_given) {