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"

class Verlet : public Integrator {

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

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

  ForceFields* myFF;

  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 );
  ~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;

  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:	423
Committed:	Thu Mar 27 20:12:15 2003 UTC (22 years, 7 months ago) by mmeineke
File size:	1951 byte(s)
Log Message:	I have implemeted Molecules everywhere I could remember to. will now attempt to compile.
#	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
10			class Verlet : public Integrator {
11
12			public:
13			Verlet( SimInfo &info, ForceFields* the_ff );
14			~Verlet();
15			void integrate( void );
16
17			private:
18
19			void move_a( double dt );
20			void move_b( double dt );
21
22			ForceFields* myFF;
23
24			SimInfo *entry_plug; // all the info we'll ever need
25			int c_natoms; /* the number of atoms */
26			Atom *c_atoms; / array of atom pointers */
27	mmeineke	423	Molecule* molecules;
28			int nMols;
29	mmeineke	377
30			int c_is_constrained; /*boolean to know whether the systems contains
31			constraints. */
32			int c_n_constrained; /counter for number of constraints /
33			int c_constrained_i; / the i of a constraint pair */
34			int c_constrained_j; / the j of a constraint pair */
35			double c_constrained_dsqr; / the square of the constraint distance */
36			double c_mass; / the array of masses */
37			short is_first; /boolean for the first time integrate is called /
38			double c_box_x;
39			double c_box_y;
40			double c_box_z;
41			};
42
43			class Symplectic : public Integrator {
44
45			public:
46			Symplectic( SimInfo* the_entry_plug, ForceFields* the_ff );
47			~Symplectic();
48
49			void integrate( void );
50
51			private:
52
53			void rotate( int axes1, int axes2, double angle, double j[3],
54			double A[3][3] );
55
56			SimInfo* entry_plug;
57			ForceFields* myFF;
58
59	mmeineke	423	Molecule* molecules;
60			int nMols;
61
62	mmeineke	377	int is_constrained; /*boolean to know whether the systems contains
63			constraints. */
64			int n_constrained; /counter for number of constraints /
65			int constrained_i; / the i of a constraint pair */
66			int constrained_j; / the j of a constraint pair */
67			double constrained_dsqr; / the square of the constraint distance */
68			double mass; / the array of masses */
69
70			short int isFirst;
71
72			SRI *srInteractions; / array of SRI pointers */
73			int nSRI; /* the number of short range interactions */
74
75			};
76
77			#endif