| 11 |
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class mpiSimulation{ |
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public: |
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|
| 14 |
< |
mpiSimulation(SimInfo* the_entryPlug); |
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> |
mpiSimulation(MoleculeStamp** mol); |
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~mpiSimulation(); |
| 16 |
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| 17 |
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void divideLabor(); |
| 18 |
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| 19 |
< |
int getMyNode( void ) { return parallelData->myNode; } |
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< |
int getNProcessors( void ) { return parallelData->nProcessors; } |
| 21 |
< |
int getNMolLocal( void ) { return parallelData->nMolLocal; } |
| 22 |
< |
int getNMolGlobal( void ) { return parallelData->nMolGlobal; } |
| 23 |
< |
int getNAtomsLocal( void ) { return parallelData->nAtomsLocal; } |
| 24 |
< |
int getNAtomsGlobal( void ) { return parallelData->nAtomsGlobal; } |
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< |
int getNGroupsLocal( void ) { return parallelData->nGroupsLocal; } |
| 26 |
< |
int getNGroupsGlobal( void ) { return parallelData->nGroupsGlobal; } |
| 27 |
< |
int* getAtomToProcMap( void ) { return AtomToProcMap; } |
| 28 |
< |
int* getGroupToProcMap( void ) { return GroupToProcMap; } |
| 29 |
< |
int* getMolToProcMap( void ) { return MolToProcMap; } |
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< |
int* getMolComponentType(void) { return MolComponentType; } |
| 31 |
< |
vector<int> getGlobalAtomIndex(void) {return globalAtomIndex; } |
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< |
vector<int> getGlobalGroupIndex(void) {return globalGroupIndex; } |
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< |
vector<int> getGlobalMolIndex(void) {return globalMolIndex;} |
| 34 |
< |
int getGlobalToLocalMol(int globalIndex) {return globalToLocalMol[globalIndex];} |
| 35 |
< |
int getGlobalToLocalAtom(int globalIndex) {return globalToLocalAtom[globalIndex];} |
| 36 |
< |
int getGlobalToLocalGroup(int globalIndex) {return globalToLocalGroup[globalIndex];} |
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> |
int getMyNode() { return parallelData->myNode; } |
| 20 |
> |
int getNProcessors() { return parallelData->nProcessors; } |
| 21 |
> |
int getNMolLocal() { return parallelData->nMolLocal; } |
| 22 |
> |
int getNMolGlobal() { return parallelData->nMolGlobal; } |
| 23 |
> |
int getNAtomsLocal() { return parallelData->nAtomsLocal; } |
| 24 |
> |
int getNAtomsGlobal() { return parallelData->nAtomsGlobal; } |
| 25 |
> |
int getNGroupsLocal() { return parallelData->nGroupsLocal; } |
| 26 |
> |
int getNGroupsGlobal() { return parallelData->nGroupsGlobal; } |
| 27 |
> |
|
| 28 |
> |
int* getMolToProcMap() { return MolToProcMap; } |
| 29 |
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|
| 30 |
+ |
vector<int> getGlobalAtomIndex() {return globalAtomIndex; } |
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+ |
vector<int> getGlobalGroupIndex() {return globalGroupIndex; } |
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+ |
vector<int> getGlobalMolIndex() {return globalMolIndex;} |
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+ |
|
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// call at the begining and after load balancing |
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| 36 |
< |
void mpiRefresh( void ); |
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> |
void mpiRefresh( ); |
| 37 |
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| 38 |
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protected: |
| 39 |
< |
SimInfo* entryPlug; |
| 39 |
> |
|
| 40 |
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mpiSimData* parallelData; |
| 41 |
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int *MolToProcMap; |
| 42 |
< |
int *MolComponentType; |
| 43 |
< |
int *AtomToProcMap; |
| 44 |
< |
int *AtomType; |
| 49 |
< |
int *GroupToProcMap; |
| 42 |
> |
|
| 43 |
> |
|
| 44 |
> |
|
| 45 |
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vector<int> globalAtomIndex; |
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vector<int> globalMolIndex; |
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vector<int> globalGroupIndex; |
| 48 |
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|
| 54 |
– |
vector<int> globalToLocalMol; |
| 55 |
– |
vector<int> globalToLocalAtom; |
| 56 |
– |
vector<int> globalToLocalGroup; |
| 57 |
– |
|
| 58 |
– |
// int *myIdents; // is needed by Cpp only. It tells the molecule which stamp it is. |
| 59 |
– |
|
| 49 |
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}; |
| 50 |
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| 62 |
– |
/** |
| 63 |
– |
The following pointer is the global declaration of the mpiSim |
| 64 |
– |
object created when the mpiSimulation creation routine is |
| 65 |
– |
called. Every one who includes the header file will then have |
| 66 |
– |
access to all of the routines in mpiSimulation class. |
| 67 |
– |
*/ |
| 68 |
– |
|
| 69 |
– |
extern mpiSimulation* mpiSim; |
| 70 |
– |
|
| 51 |
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#endif |
