--- trunk/OOPSE/libmdtools/mpiSimulation.hpp 2003/10/28 22:25:46 836 +++ trunk/OOPSE/libmdtools/mpiSimulation.hpp 2004/04/14 15:37:41 1108 @@ -14,7 +14,7 @@ class mpiSimulation{ (public) mpiSimulation(SimInfo* the_entryPlug); ~mpiSimulation(); - int *divideLabor( void ); + void divideLabor(); int getMyNode(void) { return mpiPlug->myNode; } int getNumberProcessors(void) { return mpiPlug->numberProcessors; } @@ -25,7 +25,15 @@ class mpiSimulation{ (public) int* getAtomToProcMap( void ) { return AtomToProcMap; } int* getMolToProcMap( void ) { return MolToProcMap; } int* getMolComponentType(void) { return MolComponentType; } - + vector getGlobalAtomIndex(void) {return globalAtomIndex; } + vector getGlobalMolIndex(void) {return globalMolIndex;} + int getGlobalToLocalMol(int globalIndex) {return globalToLocalMol[globalIndex];} + int getGlobalToLocalAtom(int globalIndex) {return globalToLocalAtom[globalIndex];} + + + //void globalToLocalMol(int globalIndex, int& whichNode, int& localIndex); + //void globalToLocalAtom(int globalIndex, int& whichNode, int& localIndex); + // sets the internal function pointer to fortran. void setInternal( setFortranMPI_TD fSetup){ @@ -44,7 +52,11 @@ class mpiSimulation{ (public) int *MolComponentType; int *AtomToProcMap; int *AtomType; + vector globalAtomIndex; + vector globalMolIndex; + vector globalToLocalMol; + vector globalToLocalAtom; // private function to initialize the fortran side of the simulation setFortranMPI_TD setFsimParallel;