--- trunk/src/applications/staticProps/StaticProps.cpp 2014/04/05 20:56:01 1979 +++ 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, @@ -314,17 +327,28 @@ int main(int argc, char* argv[]){ } 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) { 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.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.seleoffset_arg, args_info.nbins_arg); - else - analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg); } else { sprintf( painCave.errMsg,