--- trunk/src/applications/staticProps/StaticProps.cpp 2014/05/30 19:48:35 1998 +++ trunk/src/applications/staticProps/StaticProps.cpp 2014/08/13 20:42:43 2015 @@ -77,6 +77,7 @@ #include "applications/staticProps/AngleR.hpp" #include "applications/staticProps/TetrahedralityParam.hpp" #include "applications/staticProps/TetrahedralityParamZ.hpp" +#include "applications/staticProps/TetrahedralityParamXYZ.hpp" #include "applications/staticProps/RNEMDStats.hpp" #include "applications/staticProps/NitrileFrequencyMap.hpp" #include "applications/staticProps/MultipoleSum.hpp" @@ -245,17 +246,8 @@ int main(int argc, char* argv[]){ 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(); - } - + analyser = new MultipoleSum(info, dumpFileName, sele1, + maxLen, args_info.nbins_arg); } else if (args_info.tet_param_given) { if (args_info.rcut_given) { analyser = new TetrahedralityParam(info, dumpFileName, sele1, @@ -280,6 +272,35 @@ int main(int argc, char* argv[]){ painCave.isFatal = 1; simError(); } + } else if (args_info.tet_param_xyz_given) { + if (!args_info.rcut_given) { + sprintf( painCave.errMsg, + "A cutoff radius (rcut) must be specified when calculating" + " Tetrahedrality Parameters"); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + if (!args_info.voxelSize_given) { + sprintf( painCave.errMsg, + "A voxel size must be specified when calculating" + " volume-resolved Tetrahedrality Parameters"); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + if (!args_info.gaussWidth_given) { + sprintf( painCave.errMsg, + "A gaussian width must be specified when calculating" + " volume-resolved Tetrahedrality Parameters"); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + analyser = new TetrahedralityParamXYZ(info, dumpFileName, sele1, sele2, + args_info.rcut_arg, + args_info.voxelSize_arg, + args_info.gaussWidth_arg); } else if (args_info.ior_given){ if (args_info.rcut_given) { analyser = new IcosahedralOfR(info, dumpFileName, sele1,