--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/03/24 21:55:34 394 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/03/31 21:50:59 438 @@ -19,6 +19,7 @@ SimInfo::SimInfo(){ the_integrator = NULL; setTemp = 0; thermalTime = 0.0; + rCut = 0.0; usePBC = 0; useLJ = 0; @@ -37,6 +38,7 @@ void SimInfo::refreshSim(){ simtype fInfo; int isError; + int* excl; fInfo.box[0] = box_x; fInfo.box[1] = box_y; @@ -49,14 +51,17 @@ void SimInfo::refreshSim(){ fInfo.dielect = dielectric; fInfo.SIM_uses_PBC = usePBC; - fInfo.SIM_uses_LJ = useLJ; + // fInfo.SIM_uses_LJ = useLJ; + fInfo.SIM_uses_LJ = 0; //fInfo.SIM_uses_sticky = useSticky; fInfo.SIM_uses_sticky = 0; fInfo.SIM_uses_dipoles = useDipole; + //fInfo.SIM_uses_dipoles = 0; fInfo.SIM_uses_RF = useReactionField; fInfo.SIM_uses_GB = useGB; fInfo.SIM_uses_EAM = useEAM; + excl = Exclude::getArray(); isError = 0; @@ -69,7 +74,8 @@ void SimInfo::refreshSim(){ globalExcludes; isError; - setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); + setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, + &nGlobalExcludes, globalExcludes, &isError ); if( isError ){