--- trunk/OOPSE-2.0/src/brains/SimInfo.cpp 2004/10/20 20:46:20 1617 +++ trunk/OOPSE-2.0/src/brains/SimInfo.cpp 2004/10/22 22:54:01 1636 @@ -57,13 +57,17 @@ SimInfo::SimInfo(){ useInitXSstate = true; usePBC = 0; - useLJ = 0; - useSticky = 0; + useDirectionalAtoms = 0; + useLennardJones = 0; + useElectrostatics = 0; useCharges = 0; useDipoles = 0; - useReactionField = 0; - useGB = 0; + useSticky = 0; + useGayBerne = 0; useEAM = 0; + useShapes = 0; + useFLARB = 0; + useSolidThermInt = 0; useLiquidThermInt = 0; @@ -433,17 +437,27 @@ void SimInfo::refreshSim(){ } 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_charges = useCharges; - fInfo.SIM_uses_dipoles = useDipoles; - //fInfo.SIM_uses_dipoles = 0; - fInfo.SIM_uses_RF = useReactionField; - //fInfo.SIM_uses_RF = 0; - fInfo.SIM_uses_GB = useGB; + + if (useSticky || useDipoles || useGayBerne || useShapes) { + useDirectionalAtoms = 1; + fInfo.SIM_uses_DirectionalAtoms = useDirectionalAtoms; + } + + fInfo.SIM_uses_LennardJones = useLennardJones; + + if (useCharges || useDipoles) { + useElectrostatics = 1; + fInfo.SIM_uses_Electrostatics = useElectrostatics; + } + + fInfo.SIM_uses_Charges = useCharges; + fInfo.SIM_uses_Dipoles = useDipoles; + fInfo.SIM_uses_Sticky = useSticky; + fInfo.SIM_uses_GayBerne = useGayBerne; fInfo.SIM_uses_EAM = useEAM; + fInfo.SIM_uses_Shapes = useShapes; + fInfo.SIM_uses_FLARB = useFLARB; + fInfo.SIM_uses_RF = useReactionField; n_exclude = excludes->getSize(); excl = excludes->getFortranArray();