--- trunk/src/applications/staticProps/StaticProps.cpp 2013/10/29 16:02:58 1937 +++ trunk/src/applications/staticProps/StaticProps.cpp 2014/04/30 18:50:45 1994 @@ -78,6 +78,7 @@ #include "applications/staticProps/TetrahedralityParam.hpp" #include "applications/staticProps/TetrahedralityParamZ.hpp" #include "applications/staticProps/RNEMDStats.hpp" +#include "applications/staticProps/NitrileFrequencyMap.hpp" using namespace OpenMD; @@ -267,9 +268,21 @@ int main(int argc, char* argv[]){ painCave.isFatal = 1; simError(); } - } else if (args_info.bor_given){ + } else if (args_info.ior_given){ if (args_info.rcut_given) { - analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, + analyser = new IcosahedralOfR(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 = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + } else if (args_info.for_given){ + if (args_info.rcut_given) { + analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg, args_info.nbins_arg, maxLen); } else { sprintf( painCave.errMsg, @@ -311,8 +324,40 @@ int main(int argc, char* argv[]){ analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg); } else if (args_info.rnemdr_given) { analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg); + } else if (args_info.rnemdrt_given) { + analyser = new RNEMDRTheta(info, dumpFileName, sele1, + args_info.nbins_arg, args_info.nanglebins_arg); + } else if (args_info.nitrile_given) { + analyser = new NitrileFrequencyMap(info, dumpFileName, sele1, + args_info.nbins_arg); } else if (args_info.p_angle_given) { - analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg); + if (args_info.sele1_given) { + if (args_info.sele2_given) + analyser = new pAngle(info, dumpFileName, sele1, sele2, + args_info.nbins_arg); + else + if (args_info.seleoffset_given) { + if (args_info.seleoffset2_given) { + analyser = new pAngle(info, dumpFileName, sele1, + args_info.seleoffset_arg, + args_info.seleoffset2_arg, + args_info.nbins_arg); + } else { + analyser = new pAngle(info, dumpFileName, sele1, + args_info.seleoffset_arg, + args_info.nbins_arg); + } + } else + analyser = new pAngle(info, dumpFileName, sele1, + args_info.nbins_arg); + } else { + sprintf( painCave.errMsg, + "At least one selection script (--sele1) must be specified when " + "calculating P(angle) distributions"); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } #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,