--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/04/01 16:50:14 441 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/04/04 19:16:11 457 @@ -29,11 +29,22 @@ SimInfo::SimInfo(){ useGB = 0; useEAM = 0; - - wrapMeSimInfo( this ); } +void SimInfo::setBox(double newBox[3]) { + box_x = newBox[0]; + box_y = newBox[1]; + box_z = newBox[2]; + setFortranBoxSize(newBox); +} + +void SimInfo::getBox(double theBox[3]) { + theBox[0] = box_x; + theBox[1] = box_y; + theBox[2] = box_z; +} + void SimInfo::refreshSim(){ simtype fInfo; @@ -51,13 +62,14 @@ void SimInfo::refreshSim(){ 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_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_RF = useReactionField; + fInfo.SIM_uses_RF = 0; fInfo.SIM_uses_GB = useGB; fInfo.SIM_uses_EAM = useEAM;