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


protected:

  
  virtual void integrateStep( int calcPot, int calcStress );
  virtual void preMove( void );
  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 */
  int oldAtoms;
  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 *constrainedA; // the i of a constraint pair 
  int *constrainedB; // the j of a constraint pair 
  double *constrainedDsqr; // the square of the constraint distance 
  
  int* moving; // tells whether we are moving atom i
  int* moved;  // tells whether we have moved atom i
  double* prePos; // pre constrained positions 

  short isFirst; /*boolean for the first time integrate is called */
  
  double dt;
  double dt2;
  const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2

  const int maxIteration = 300;
  const double tol = 1.0e-6;

  
  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:	548
Committed:	Wed Jun 4 21:06:45 2003 UTC (21 years ago) by mmeineke
File size:	1975 byte(s)
Log Message:	added constrainA and constrainB to the Symplectic integrator
#	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	548	Integrator( SimInfo &theInfo, ForceFields* the_ff );
16			virtual ~Integrator();
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	mmeineke	548	virtual void preMove( void );
25	mmeineke	540	virtual void moveA( void );
26			virtual void moveB( void );
27			virtual void constrainA( void );
28			virtual void constrainB( void );
29	mmeineke	377
30	mmeineke	540
31			void checkConstraints( void );
32	mmeineke	377	void rotate( int axes1, int axes2, double angle, double j[3],
33			double A[3][3] );
34
35	mmeineke	540
36	mmeineke	377	ForceFields* myFF;
37
38	mmeineke	540	SimInfo *info; // all the info we'll ever need
39			int nAtoms; /* the number of atoms */
40	mmeineke	548	int oldAtoms;
41	mmeineke	540	Atom *atoms; / array of atom pointers */
42	mmeineke	423	Molecule* molecules;
43			int nMols;
44
45	mmeineke	548	int isConstrained; // boolean to know whether the systems contains
46			// constraints.
47			int nConstrained; // counter for number of constraints
48			int *constrainedA; // the i of a constraint pair
49			int *constrainedB; // the j of a constraint pair
50			double *constrainedDsqr; // the square of the constraint distance
51
52			int* moving; // tells whether we are moving atom i
53			int* moved; // tells whether we have moved atom i
54			double* prePos; // pre constrained positions
55
56	mmeineke	540	short isFirst; /boolean for the first time integrate is called /
57
58			double dt;
59	mmeineke	541	double dt2;
60	mmeineke	542	const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
61	mmeineke	377
62	mmeineke	548	const int maxIteration = 300;
63			const double tol = 1.0e-6;
64
65	mmeineke	541
66			double* pos;
67			double* vel;
68			double* frc;
69			double* trq;
70			double* Amat;
71
72	mmeineke	377
73	mmeineke	541
74	mmeineke	540	Thermo *tStats;
75			StatWriter* statOut;
76			DumpWriter* dumpOut;
77	mmeineke	377
78			};
79
80	mmeineke	540
81			class NVT : public Integrator{
82
83			NVT ( void );
84			virtual ~NVT();
85
86			protected:
87			virtual moveA( void );
88			virtual moveB( void );
89
90			};
91
92
93
94
95	mmeineke	377	#endif