--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/04/05 03:39:25 463 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/04/07 20:06:31 469 @@ -129,6 +129,10 @@ void SimInfo::refreshSim(){ simtype fInfo; int isError; int* excl; + + fInfo.rrf = 0.0; + fInfo.rt = 0.0; + fInfo.dielect = 0.0; fInfo.box[0] = box_x; fInfo.box[1] = box_y; @@ -136,17 +140,20 @@ void SimInfo::refreshSim(){ fInfo.rlist = rList; fInfo.rcut = rCut; - fInfo.rrf = ecr; - fInfo.rt = ecr - est; - fInfo.dielect = dielectric; + if( useDipole ){ + fInfo.rrf = ecr; + fInfo.rt = ecr - est; + if( useReactionField )fInfo.dielect = dielectric; + } + fInfo.SIM_uses_PBC = usePBC; //fInfo.SIM_uses_LJ = 0; 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;