OOPSE/libmdtools/Integrator.hpp

#ifndef _INTEGRATOR_H_
#define _INTEGRATOR_H_

#include "Atom.hpp"
#include "SRI.hpp"
#include "AbstractClasses.hpp"
#include "SimInfo.hpp"
#include "ForceFields.hpp"
#include "Thermo.hpp"
#include "ReadWrite.hpp"

class Integrator : public BaseIntegrator {

public:
  Symplectic( SimInfo &theInfo, ForceFields* the_ff );
  virtual ~Symplectic();
  void integrate( void );


protected:

  
  virtual void integrateStep( int calcPot, int calcStress );
  virtual void moveA( void );
  virtual void moveB( void );
  virtual void constrainA( void );
  virtual void constrainB( void );
  
  
  void checkConstraints( void );
  void rotate( int axes1, int axes2, double angle, double j[3], 
               double A[3][3] );


  ForceFields* myFF;

  SimInfo *info; // all the info we'll ever need
  int nAtoms;  /* the number of atoms */
  Atom **atoms; /* array of atom pointers */
  Molecule* molecules;
  int nMols;

  int isConstrained; /*boolean to know whether the systems contains
                       constraints. */
  int nConstrained; /*counter for number of constraints */
  int *constrainedI; /* the i of a constraint pair */
  int *constrainedJ; /* the j of a constraint pair */
  double *constrainedDsqr; /* the square of the constraint distance */
  short isFirst; /*boolean for the first time integrate is called */
  
  double dt;
  double dt2;
  const double eConvert;

  
  double* pos;
  double* vel;
  double* frc;
  double* trq;
  double* Amat;
  

  Thermo *tStats;
  StatWriter*  statOut;
  DumpWriter*  dumpOut;
  
};


class NVT : public Integrator{

  NVT ( void );
  virtual ~NVT();

protected:
  virtual moveA( void );
  virtual moveB( void );

};

  
#endif
Revision:	541
Committed:	Fri May 30 20:19:44 2003 UTC (21 years, 1 month ago) by mmeineke
File size:	1666 byte(s)
Log Message:	added some member variables for position, velocity, etc.
#	User	Rev	Content
1	mmeineke	377	#ifndef _INTEGRATOR_H_
2			#define _INTEGRATOR_H_
3
4			#include "Atom.hpp"
5			#include "SRI.hpp"
6			#include "AbstractClasses.hpp"
7			#include "SimInfo.hpp"
8			#include "ForceFields.hpp"
9	mmeineke	540	#include "Thermo.hpp"
10			#include "ReadWrite.hpp"
11	mmeineke	377
12	mmeineke	540	class Integrator : public BaseIntegrator {
13	mmeineke	377
14			public:
15	mmeineke	540	Symplectic( SimInfo &theInfo, ForceFields* the_ff );
16			virtual ~Symplectic();
17	mmeineke	377	void integrate( void );
18
19
20	mmeineke	540	protected:
21	mmeineke	377
22
23	mmeineke	540	virtual void integrateStep( int calcPot, int calcStress );
24			virtual void moveA( void );
25			virtual void moveB( void );
26			virtual void constrainA( void );
27			virtual void constrainB( void );
28	mmeineke	377
29	mmeineke	540
30			void checkConstraints( void );
31	mmeineke	377	void rotate( int axes1, int axes2, double angle, double j[3],
32			double A[3][3] );
33
34	mmeineke	540
35	mmeineke	377	ForceFields* myFF;
36
37	mmeineke	540	SimInfo *info; // all the info we'll ever need
38			int nAtoms; /* the number of atoms */
39			Atom *atoms; / array of atom pointers */
40	mmeineke	423	Molecule* molecules;
41			int nMols;
42
43	mmeineke	540	int isConstrained; /*boolean to know whether the systems contains
44			constraints. */
45			int nConstrained; /counter for number of constraints /
46			int constrainedI; / the i of a constraint pair */
47			int constrainedJ; / the j of a constraint pair */
48			double constrainedDsqr; / the square of the constraint distance */
49			short isFirst; /boolean for the first time integrate is called /
50
51			double dt;
52	mmeineke	541	double dt2;
53			const double eConvert;
54	mmeineke	377
55	mmeineke	541
56			double* pos;
57			double* vel;
58			double* frc;
59			double* trq;
60			double* Amat;
61
62	mmeineke	377
63	mmeineke	541
64	mmeineke	540	Thermo *tStats;
65			StatWriter* statOut;
66			DumpWriter* dumpOut;
67	mmeineke	377
68			};
69
70	mmeineke	540
71			class NVT : public Integrator{
72
73			NVT ( void );
74			virtual ~NVT();
75
76			protected:
77			virtual moveA( void );
78			virtual moveB( void );
79
80			};
81
82
83
84
85	mmeineke	377	#endif