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 "ExtendedSystem.hpp"

class Verlet : public Integrator {

public:
  Verlet( SimInfo &info, ForceFields* the_ff, ExtendedSystem* the_es );
  ~Verlet();
  void integrate( void );

private:
  
  void move_a( double dt );
  void move_b( double dt );

  ForceFields* myFF;
  ExtendedSystem* myES;

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

  int c_is_constrained; /*boolean to know whether the systems contains
                          constraints. */
  int c_n_constrained; /*counter for number of constraints */
  int *c_constrained_i; /* the i of a constraint pair */
  int *c_constrained_j; /* the j of a constraint pair */
  double *c_constrained_dsqr; /* the square of the constraint distance */
  double *c_mass; /* the array of masses */
  short is_first; /*boolean for the first time integrate is called */
  double c_box_x;
  double c_box_y;
  double c_box_z;
};

class Symplectic : public Integrator {
  
public:
  Symplectic( SimInfo* the_entry_plug,  
              ForceFields* the_ff, 
              ExtendedSystem* the_es);
  ~Symplectic();
  
  void integrate( void );

private:

  void rotate( int axes1, int axes2, double angle, double j[3], 
               double A[3][3] );

  SimInfo* entry_plug;
  ForceFields* myFF;
  ExtendedSystem* myES;

  Molecule* molecules;
  int nMols;

  int is_constrained; /*boolean to know whether the systems contains
                          constraints. */
  int n_constrained; /*counter for number of constraints */
  int *constrained_i; /* the i of a constraint pair */
  int *constrained_j; /* the j of a constraint pair */
  double *constrained_dsqr; /* the square of the constraint distance */
  double *mass; /* the array of masses */

  short int isFirst;

  SRI **srInteractions; /* array of SRI pointers */
  int nSRI; /* the number of short range interactions */
  
};

#endif
Revision:	466
Committed:	Mon Apr 7 14:30:36 2003 UTC (21 years, 3 months ago) by gezelter
File size:	2106 byte(s)
Log Message:	Added ExtendedSystem infrastructure for NPT and NVT calculations
#	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	gezelter	466	#include "ExtendedSystem.hpp"
10	mmeineke	377
11			class Verlet : public Integrator {
12
13			public:
14	gezelter	466	Verlet( SimInfo &info, ForceFields* the_ff, ExtendedSystem* the_es );
15	mmeineke	377	~Verlet();
16			void integrate( void );
17
18			private:
19
20			void move_a( double dt );
21			void move_b( double dt );
22
23			ForceFields* myFF;
24	gezelter	466	ExtendedSystem* myES;
25	mmeineke	377
26			SimInfo *entry_plug; // all the info we'll ever need
27			int c_natoms; /* the number of atoms */
28			Atom *c_atoms; / array of atom pointers */
29	mmeineke	423	Molecule* molecules;
30			int nMols;
31	mmeineke	377
32			int c_is_constrained; /*boolean to know whether the systems contains
33			constraints. */
34			int c_n_constrained; /counter for number of constraints /
35			int c_constrained_i; / the i of a constraint pair */
36			int c_constrained_j; / the j of a constraint pair */
37			double c_constrained_dsqr; / the square of the constraint distance */
38			double c_mass; / the array of masses */
39			short is_first; /boolean for the first time integrate is called /
40			double c_box_x;
41			double c_box_y;
42			double c_box_z;
43			};
44
45			class Symplectic : public Integrator {
46
47			public:
48	gezelter	466	Symplectic( SimInfo* the_entry_plug,
49			ForceFields* the_ff,
50			ExtendedSystem* the_es);
51	mmeineke	377	~Symplectic();
52
53			void integrate( void );
54
55			private:
56
57			void rotate( int axes1, int axes2, double angle, double j[3],
58			double A[3][3] );
59
60			SimInfo* entry_plug;
61			ForceFields* myFF;
62	gezelter	466	ExtendedSystem* myES;
63	mmeineke	377
64	mmeineke	423	Molecule* molecules;
65			int nMols;
66
67	mmeineke	377	int is_constrained; /*boolean to know whether the systems contains
68			constraints. */
69			int n_constrained; /counter for number of constraints /
70			int constrained_i; / the i of a constraint pair */
71			int constrained_j; / the j of a constraint pair */
72			double constrained_dsqr; / the square of the constraint distance */
73			double mass; / the array of masses */
74
75			short int isFirst;
76
77			SRI *srInteractions; / array of SRI pointers */
78			int nSRI; /* the number of short range interactions */
79
80			};
81
82			#endif