OOPSE/libmdtools/mpiSimulation.hpp

#ifndef __MPISIMULATION__
#define __MPISIMULATION__

#include "SimInfo.hpp"
#include "MakeStamps.hpp"
#define __C
#include "mpiComponentPlan.h"

#include "fortranWrapDefines.hpp"

class mpiSimulation{
public:

  mpiSimulation(SimInfo* the_entryPlug);
  ~mpiSimulation();
  
  void divideLabor();
  
  int  getMyNode( void )         { return parallelData->myNode; }
  int  getNProcessors( void )    { return parallelData->nProcessors; }
  int  getNMolLocal( void )      { return parallelData->nMolLocal; }
  int  getNMolGlobal( void )     { return parallelData->nMolGlobal; }
  int  getNAtomsLocal( void )    { return parallelData->nAtomsLocal; }
  int  getNAtomsGlobal( void )   { return parallelData->nAtomsGlobal; }
  int  getNGroupsLocal( void )   { return parallelData->nGroupsLocal; }
  int  getNGroupsGlobal( void )  { return parallelData->nGroupsGlobal; }
  int* getAtomToProcMap( void )  { return AtomToProcMap; }
  int* getGroupToProcMap( void ) { return GroupToProcMap; }
  int* getMolToProcMap( void )   { return MolToProcMap; }
  int* getMolComponentType(void) { return MolComponentType; }
  vector<int> getGlobalAtomIndex(void) {return globalAtomIndex; }
  vector<int> getGlobalGroupIndex(void) {return globalGroupIndex; }
  vector<int> getGlobalMolIndex(void) {return globalMolIndex;}
  int getGlobalToLocalMol(int globalIndex) {return globalToLocalMol[globalIndex];}
  int getGlobalToLocalAtom(int globalIndex) {return globalToLocalAtom[globalIndex];}
  int getGlobalToLocalGroup(int globalIndex) {return globalToLocalGroup[globalIndex];}

  // sets the internal function pointer to fortran.

  void setInternal( setFortranMPI_TD fSetup){
    setFsimParallel = fSetup;
  }


  // call at the begining and after load balancing
  
  void mpiRefresh( void );

protected:
  SimInfo* entryPlug;
  mpiSimData* parallelData;
  int *MolToProcMap;
  int *MolComponentType;
  int *AtomToProcMap;
  int *AtomType;
  int *GroupToProcMap;
  vector<int> globalAtomIndex;
  vector<int> globalMolIndex;
  vector<int> globalGroupIndex;

  vector<int> globalToLocalMol;
  vector<int> globalToLocalAtom;
  vector<int> globalToLocalGroup;

  // private function to initialize the fortran side of the simulation
  setFortranMPI_TD setFsimParallel;

  // int *myIdents; // is needed by Cpp only. It tells the molecule which stamp it is.

};


/**
   The following pointer is the global declaration of the mpiSim
   object created when the mpiSimulation creation routine is
   called. Every one who includes the header file will then have
   access to all of the routines in mpiSimulation class. 
*/ 

extern mpiSimulation* mpiSim;

#endif
Revision:	1203
Committed:	Thu May 27 18:59:17 2004 UTC (20 years, 3 months ago) by gezelter
File size:	2632 byte(s)
Log Message:	Cutoff group changes under MPI
#	User	Rev	Content
1	mmeineke	377	#ifndef __MPISIMULATION__
2			#define __MPISIMULATION__
3
4			#include "SimInfo.hpp"
5			#include "MakeStamps.hpp"
6			#define __C
7			#include "mpiComponentPlan.h"
8
9			#include "fortranWrapDefines.hpp"
10
11			class mpiSimulation{
12			public:
13
14			mpiSimulation(SimInfo* the_entryPlug);
15			~mpiSimulation();
16
17	tim	1108	void divideLabor();
18	mmeineke	377
19	gezelter	1203	int getMyNode( void ) { return parallelData->myNode; }
20			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; }
25			int getNGroupsLocal( void ) { return parallelData->nGroupsLocal; }
26			int getNGroupsGlobal( void ) { return parallelData->nGroupsGlobal; }
27	gezelter	419	int* getAtomToProcMap( void ) { return AtomToProcMap; }
28	gezelter	1203	int* getGroupToProcMap( void ) { return GroupToProcMap; }
29	mmeineke	422	int* getMolToProcMap( void ) { return MolToProcMap; }
30			int* getMolComponentType(void) { return MolComponentType; }
31	tim	1108	vector<int> getGlobalAtomIndex(void) {return globalAtomIndex; }
32	gezelter	1203	vector<int> getGlobalGroupIndex(void) {return globalGroupIndex; }
33	tim	1108	vector<int> getGlobalMolIndex(void) {return globalMolIndex;}
34			int getGlobalToLocalMol(int globalIndex) {return globalToLocalMol[globalIndex];}
35			int getGlobalToLocalAtom(int globalIndex) {return globalToLocalAtom[globalIndex];}
36	gezelter	1203	int getGlobalToLocalGroup(int globalIndex) {return globalToLocalGroup[globalIndex];}
37	tim	1108
38	mmeineke	377	// sets the internal function pointer to fortran.
39
40	mmeineke	836	void setInternal( setFortranMPI_TD fSetup){
41	mmeineke	377	setFsimParallel = fSetup;
42			}
43
44
45			// call at the begining and after load balancing
46
47			void mpiRefresh( void );
48
49			protected:
50			SimInfo* entryPlug;
51	gezelter	1203	mpiSimData* parallelData;
52	gezelter	405	int *MolToProcMap;
53			int *MolComponentType;
54			int *AtomToProcMap;
55			int *AtomType;
56	gezelter	1203	int *GroupToProcMap;
57	tim	1108	vector<int> globalAtomIndex;
58			vector<int> globalMolIndex;
59	gezelter	1203	vector<int> globalGroupIndex;
60	gezelter	405
61	tim	1108	vector<int> globalToLocalMol;
62			vector<int> globalToLocalAtom;
63	gezelter	1203	vector<int> globalToLocalGroup;
64
65	mmeineke	377	// private function to initialize the fortran side of the simulation
66	mmeineke	836	setFortranMPI_TD setFsimParallel;
67	mmeineke	377
68			// int *myIdents; // is needed by Cpp only. It tells the molecule which stamp it is.
69
70			};
71
72
73			/**
74			The following pointer is the global declaration of the mpiSim
75			object created when the mpiSimulation creation routine is
76			called. Every one who includes the header file will then have
77			access to all of the routines in mpiSimulation class.
78			*/
79
80			extern mpiSimulation* mpiSim;
81
82			#endif