| 21 |
|
int getMyNMol( void ) { return mpiPlug->myNMol; } |
| 22 |
|
int getMyNlocal( void ) { return mpiPlug->myNlocal; } |
| 23 |
|
int getTotAtoms( void ) { return mpiPlug->nAtomsGlobal; } |
| 24 |
+ |
int getTotNmol( void ) { return mpiPlug->nMolGlobal; } |
| 25 |
|
int* getAtomToProcMap( void ) { return AtomToProcMap; } |
| 26 |
< |
|
| 26 |
> |
int* getMolToProcMap( void ) { return MolToProcMap; } |
| 27 |
> |
int* getMolComponentType(void) { return MolComponentType; } |
| 28 |
> |
|
| 29 |
|
// sets the internal function pointer to fortran. |
| 30 |
|
|
| 31 |
< |
void setInternal( void (*fSetup) setFortranMPIlist ){ |
| 31 |
> |
void setInternal( setFortranMPI_TD fSetup){ |
| 32 |
|
setFsimParallel = fSetup; |
| 33 |
|
} |
| 34 |
|
|
| 46 |
|
int *AtomType; |
| 47 |
|
|
| 48 |
|
// private function to initialize the fortran side of the simulation |
| 49 |
< |
void (*setFsimParallel) setFortranMPIlist; |
| 49 |
> |
setFortranMPI_TD setFsimParallel; |
| 50 |
|
|
| 51 |
|
// int *myIdents; // is needed by Cpp only. It tells the molecule which stamp it is. |
| 52 |
|
|
