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* getFrcArray ( void ) { return frc; }
  double* getPosArray ( void ) { return pos; }
  double* getTrqArray ( void ) { return trq; }
  double* getAmatArray( void ) { return Amat; } 
  double* getUlArray  ( void ) { return ul; }
  
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

};


#endif
Revision:	670
Committed:	Thu Aug 7 21:47:18 2003 UTC (22 years, 2 months ago) by mmeineke
File size:	1146 byte(s)
Log Message:	switched SimInfo to use a system configuration from SimState rather than arrays from Atom
#	Content
1	#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	double** ul );
25
26
27	double* getFrcArray ( void ) { return frc; }
28	double* getPosArray ( void ) { return pos; }
29	double* getTrqArray ( void ) { return trq; }
30	double* getAmatArray( void ) { return Amat; }
31	double* getUlArray ( void ) { return ul; }
32
33	private:
34	int nElements; // the number of elements in the arrays
35	bool arraysAllocated; // lets us know the arrays have been allocated.
36
37	double* pos; // the position array
38	double* vel; // the velocity array
39	double* frc; // the forc array
40	double* trq; // the torque vector ( space fixed )
41	double* Amat; // the rotation matrix
42	double* mu; // the dipole moment array
43	double* ul; // the lab frame unit directional vector
44
45	};
46
47
48
49
50	#endif