OOPSE/libmdtools/SimState.hpp

#ifndef __SIMSTATE_H__
#define __SIMSTATE_H__


class SimState{

public:
  SimState();
  ~SimState();

  void createArrays (int the_nElements);
  void destroyArrays(void);

  bool isAllocated(void) { return arraysAllocated; }
  int  getNelements(void){ return nElements; }
    
  void getAtomPointers( int index,
                        double** pos, 
                        double** vel, 
                        double** frc, 
                        double** trq, 
                        double** Amat,
                        double** mu,  
                        double** ul,
                        double** the_rc,
                    double** the_massRatio);
  

  double* getFrcArray ( void ) { return frc; }
  double* getPosArray ( void ) { return pos; }
  double* getTrqArray ( void ) { return trq; }
  double* getAmatArray( void ) { return Amat; } 
  double* getUlArray  ( void ) { return ul; }
  double* getRcArray(void) {return rc;}
  double* getMassRatioArray(void) {return massRatio;}
  
private:
  int nElements;        // the number of elements in the arrays
  bool arraysAllocated; // lets us know the arrays have been allocated.

  double* pos;  // the position array
  double* vel;  // the velocity array
  double* frc;  // the forc array
  double* trq;  // the torque vector  ( space fixed )
  double* Amat; // the rotation matrix
  double* mu;   // the dipole moment array
  double* ul;   // the lab frame unit directional vector
  double* rc;
  double* massRatio;
};


#endif
Revision:	1136
Committed:	Tue Apr 27 16:26:44 2004 UTC (20 years, 4 months ago) by tim
File size:	1323 byte(s)
Log Message:	add center of mass of the molecule and massRation into atom class
#	User	Rev	Content
1	mmeineke	670	#ifndef __SIMSTATE_H__
2			#define __SIMSTATE_H__
3
4
5			class SimState{
6
7			public:
8			SimState();
9			~SimState();
10
11			void createArrays (int the_nElements);
12			void destroyArrays(void);
13
14			bool isAllocated(void) { return arraysAllocated; }
15			int getNelements(void){ return nElements; }
16
17			void getAtomPointers( int index,
18			double** pos,
19			double** vel,
20			double** frc,
21			double** trq,
22			double** Amat,
23			double** mu,
24	tim	1136	double** ul,
25			double** the_rc,
26			double** the_massRatio);
27	mmeineke	670
28
29			double* getFrcArray ( void ) { return frc; }
30			double* getPosArray ( void ) { return pos; }
31			double* getTrqArray ( void ) { return trq; }
32			double* getAmatArray( void ) { return Amat; }
33			double* getUlArray ( void ) { return ul; }
34	tim	1136	double* getRcArray(void) {return rc;}
35			double* getMassRatioArray(void) {return massRatio;}
36	mmeineke	670
37			private:
38			int nElements; // the number of elements in the arrays
39			bool arraysAllocated; // lets us know the arrays have been allocated.
40
41			double* pos; // the position array
42			double* vel; // the velocity array
43			double* frc; // the forc array
44			double* trq; // the torque vector ( space fixed )
45			double* Amat; // the rotation matrix
46			double* mu; // the dipole moment array
47			double* ul; // the lab frame unit directional vector
48	tim	1136	double* rc;
49			double* massRatio;
50	mmeineke	670	};
51
52
53
54
55			#endif