--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/04/07 21:42:19 474 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/04/11 15:16:59 490 @@ -9,6 +9,10 @@ #include "fortranWrappers.hpp" +#ifdef IS_MPI +#include "mpiSimulation.hpp" +#endif + SimInfo* currentInfo; SimInfo::SimInfo(){ @@ -128,6 +132,7 @@ void SimInfo::refreshSim(){ simtype fInfo; int isError; + int n_global; int* excl; fInfo.rrf = 0.0; @@ -152,8 +157,8 @@ void SimInfo::refreshSim(){ fInfo.SIM_uses_LJ = useLJ; fInfo.SIM_uses_sticky = useSticky; //fInfo.SIM_uses_sticky = 0; - //fInfo.SIM_uses_dipoles = useDipole; - fInfo.SIM_uses_dipoles = 0; + fInfo.SIM_uses_dipoles = useDipole; + //fInfo.SIM_uses_dipoles = 0; //fInfo.SIM_uses_RF = useReactionField; fInfo.SIM_uses_RF = 0; fInfo.SIM_uses_GB = useGB; @@ -161,20 +166,18 @@ void SimInfo::refreshSim(){ excl = Exclude::getArray(); +#ifdef IS_MPI + n_global = mpiSim->getTotAtoms(); +#else + n_global = n_atoms; +#endif + isError = 0; -// fInfo; -// n_atoms; -// identArray; -// n_exclude; -// excludes; -// nGlobalExcludes; -// globalExcludes; -// isError; + setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, + &nGlobalExcludes, globalExcludes, molMembershipArray, + &isError ); - setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, - &nGlobalExcludes, globalExcludes, &isError ); - if( isError ){ sprintf( painCave.errMsg,