--- trunk/src/applications/staticProps/StaticProps.cpp 2014/04/30 18:50:45 1994 +++ trunk/src/applications/staticProps/StaticProps.cpp 2014/05/30 19:48:35 1998 @@ -79,6 +79,7 @@ #include "applications/staticProps/TetrahedralityParamZ.hpp" #include "applications/staticProps/RNEMDStats.hpp" #include "applications/staticProps/NitrileFrequencyMap.hpp" +#include "applications/staticProps/MultipoleSum.hpp" using namespace OpenMD; @@ -239,6 +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();