--- trunk/src/applications/staticProps/StaticProps.cpp 2014/04/24 17:30:00 1992 +++ trunk/src/applications/staticProps/StaticProps.cpp 2014/05/30 19:48:35 1998 @@ -78,6 +78,8 @@ #include "applications/staticProps/TetrahedralityParam.hpp" #include "applications/staticProps/TetrahedralityParamZ.hpp" #include "applications/staticProps/RNEMDStats.hpp" +#include "applications/staticProps/NitrileFrequencyMap.hpp" +#include "applications/staticProps/MultipoleSum.hpp" using namespace OpenMD; @@ -238,6 +240,17 @@ int main(int argc, char* argv[]){ } 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.multipole_given){ + if (args_info.rcut_given) { + analyser = new MultipoleSum(info, dumpFileName, sele1, + args_info.rcut_arg); + } else { + sprintf( painCave.errMsg, + "A cutoff radius (rcut) must be specified when calculating Multipole Sums"); painCave.severity = OPENMD_ERROR; painCave.isFatal = 1; simError(); @@ -326,6 +339,9 @@ 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)