--- trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.cpp 2003/03/18 19:09:12 361 +++ trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.cpp 2003/03/18 21:25:45 362 @@ -20,6 +20,16 @@ SimInfo::SimInfo(){ setTemp = 0; thermalTime = 0.0; + usePBC = 0; + useLJ = 0; + useSticky = 0; + useuseDipole = 0; + useReactionField = 0; + useGB = 0; + useEAM = 0; + + + wrapMeSimInfo( this ); } @@ -35,9 +45,23 @@ void SimInfo::refreshSim(){ fInfo.rlist = rList; fInfo.rcut = rCut; fInfo.SIM_uses_PBC = usePBC; + fInfo.SIM_uses_LJ = useLJ; + fInfo.SIM_uses_sticky = useSticky; + fInfo.SIM_uses_dipole = useDipole; + fInfo.SIM_uses_RF = useReactionField; + fInfo.SIM_uses_GB = useGB; + fInfo.SIM_uses_EAM = useEAM; + isError = 0; - setFsimulation( &fInfo, &isError ); + setFsimulation( &fInfo, + &n_atoms, + identArray, + &n_excludes, + excludes, + &nGlobalExcludes, + globalExcludes, + &isError ); if( isError ){