--- trunk/src/applications/staticProps/StaticProps.cpp 2006/09/20 20:13:40 1041 +++ 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; @@ -202,14 +207,35 @@ 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(); @@ -233,6 +259,18 @@ int main(int argc, char* argv[]){ 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) {