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 );
  virtual int  readyCheck( void ) { return 1; }
  
  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 kB = 8.31451e-7;     // boltzmann constant in amu*Ang^2*fs^-2/K
  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 NVE : public Integrator{

  NVE ( void ):
    Integrator( theInfo, the_ff ){}
  virtual ~NVE(){}

  
};

class NVT : public Integrator{

public:

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

  void setQmass(double q) {qmass = q; have_qmass = 1;}
  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}

protected:

  virtual moveA( void );
  virtual moveB( void );

  int readyCheck();

  Atom** atoms;

  // zeta is a propagated degree of freedom.

  double zeta;

  // targetTemp must be set.  One of qmass or tauThermostat must be set;

  double qmass;
  double targetTemp;
  double tauThermostat;

  short int have_tau_thermostat, have_target_temp, have_qmass;

};


class NPT : public Integrator{

public:

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

  void setQmass(double q) {qmass = q; have_qmass = 1;}
  void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
  void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
  void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
  void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}

protected:

  virtual moveA( void );
  virtual moveB( void );

  int readyCheck();

  Atom** atoms;

  // zeta and epsilonDot are the propagated degrees of freedom.

  double zeta;
  double epsilonDot;

  // targetTemp, targetPressure, and tauBarostat must be set.  
  // One of qmass or tauThermostat must be set;

  double qmass;
  double targetTemp;
  double targetPressure;
  double tauThermostat;
  double tauBarostat;

  short int have_tau_thermostat, have_tau_barostat, have_target_temp;
  short int have_target_pressure, have_qmass;

};

#endif
Revision:	560
Committed:	Fri Jun 20 16:49:33 2003 UTC (21 years ago) by gezelter
File size:	3845 byte(s)
Log Message:	NVT additions
#	Content
1	#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	#include "Thermo.hpp"
10	#include "ReadWrite.hpp"
11
12	class Integrator : public BaseIntegrator {
13
14	public:
15	Integrator( SimInfo &theInfo, ForceFields* the_ff );
16	virtual ~Integrator();
17	void integrate( void );
18
19
20	protected:
21
22	virtual void integrateStep( int calcPot, int calcStress );
23	virtual void preMove( void );
24	virtual void moveA( void );
25	virtual void moveB( void );
26	virtual void constrainA( void );
27	virtual void constrainB( void );
28	virtual int readyCheck( void ) { return 1; }
29
30	void checkConstraints( void );
31	void rotate( int axes1, int axes2, double angle, double j[3],
32	double A[3][3] );
33
34
35	ForceFields* myFF;
36
37	SimInfo *info; // all the info we'll ever need
38	int nAtoms; /* the number of atoms */
39	int oldAtoms;
40	Atom *atoms; / array of atom pointers */
41	Molecule* molecules;
42	int nMols;
43
44	int isConstrained; // boolean to know whether the systems contains
45	// constraints.
46	int nConstrained; // counter for number of constraints
47	int *constrainedA; // the i of a constraint pair
48	int *constrainedB; // the j of a constraint pair
49	double *constrainedDsqr; // the square of the constraint distance
50
51	int* moving; // tells whether we are moving atom i
52	int* moved; // tells whether we have moved atom i
53	double* prePos; // pre constrained positions
54
55	short isFirst; /boolean for the first time integrate is called /
56
57	double dt;
58	double dt2;
59
60	const double kB = 8.31451e-7; // boltzmann constant in amuAng^2fs^-2/K
61	const double eConvert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
62	const int maxIteration = 300;
63	const double tol = 1.0e-6;
64
65	double* pos;
66	double* vel;
67	double* frc;
68	double* trq;
69	double* Amat;
70
71	Thermo *tStats;
72	StatWriter* statOut;
73	DumpWriter* dumpOut;
74
75	};
76
77	class NVE : public Integrator{
78
79	NVE ( void ):
80	Integrator( theInfo, the_ff ){}
81	virtual ~NVE(){}
82
83
84
85	};
86
87	class NVT : public Integrator{
88
89	public:
90
91	NVT ( SimInfo &theInfo, ForceFields* the_ff) :
92	Integrator( theInfo, the_ff );
93	virtual ~NVT();
94
95	void setQmass(double q) {qmass = q; have_qmass = 1;}
96	void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
97	void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
98
99	protected:
100
101	virtual moveA( void );
102	virtual moveB( void );
103
104	int readyCheck();
105
106	Atom** atoms;
107
108	// zeta is a propagated degree of freedom.
109
110	double zeta;
111
112	// targetTemp must be set. One of qmass or tauThermostat must be set;
113
114	double qmass;
115	double targetTemp;
116	double tauThermostat;
117
118	short int have_tau_thermostat, have_target_temp, have_qmass;
119
120	};
121
122
123	class NPT : public Integrator{
124
125	public:
126
127	NPT ( SimInfo &theInfo, ForceFields* the_ff) :
128	Integrator( theInfo, the_ff );
129	virtual ~NPT();
130
131	void setQmass(double q) {qmass = q; have_qmass = 1;}
132	void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
133	void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
134	void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
135	void setTargetPressure(double tp) {targetPressure = tp; have_target_pressure = 1;}
136
137	protected:
138
139	virtual moveA( void );
140	virtual moveB( void );
141
142	int readyCheck();
143
144	Atom** atoms;
145
146	// zeta and epsilonDot are the propagated degrees of freedom.
147
148	double zeta;
149	double epsilonDot;
150
151	// targetTemp, targetPressure, and tauBarostat must be set.
152	// One of qmass or tauThermostat must be set;
153
154	double qmass;
155	double targetTemp;
156	double targetPressure;
157	double tauThermostat;
158	double tauBarostat;
159
160	short int have_tau_thermostat, have_tau_barostat, have_target_temp;
161	short int have_target_pressure, have_qmass;
162
163	};
164
165	#endif