--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/03/27 17:32:03 420 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/04/04 19:16:11 457 @@ -29,15 +29,27 @@ 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; int isError; + int* excl; fInfo.box[0] = box_x; fInfo.box[1] = box_y; @@ -50,28 +62,32 @@ 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; + excl = Exclude::getArray(); isError = 0; - fInfo; - n_atoms; - identArray; - n_exclude; - excludes; - nGlobalExcludes; - globalExcludes; - isError; +// fInfo; +// n_atoms; +// identArray; +// n_exclude; +// excludes; +// nGlobalExcludes; +// 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 ){