OOPSE/libmdtools/Thermo.hpp

#ifndef __THERMO_H__
#define __THERMO_H__

#include "Atom.hpp"
#include "SRI.hpp"
#include "Integrator.hpp"
#include "SimInfo.hpp"
#include "randomSPRNG.hpp"

class Thermo{

public:
  
  Thermo( SimInfo* the_entry_plug );
  ~Thermo();

  // note: all the following energies are in kcal/mol

  double getKinetic(); // the total kinetic energy 
  double getPotential(); // the total potential energy
  double getTotalE(); // gets the total energy

  double getTemperature(); // gives the instant temp. in K
  double getPressure(); // gives the instant pressure in Pa
  
  void velocitize(); // set the temperature to the target temp in SimInfo
                     // NOTE: srand48 should be seeded before calling.
  double* getCOMVel();

private:
  SimInfo* entry_plug;
  gaussianSPRNG *gaussStream;
  
};
#endif
Revision:	401
Committed:	Tue Mar 25 22:54:16 2003 UTC (21 years, 3 months ago) by chuckv
File size:	812 byte(s)
Log Message:	Fixed bugs with calculation of potential energy and temperature.
#	Content
1	#ifndef __THERMO_H__
2	#define __THERMO_H__
3
4	#include "Atom.hpp"
5	#include "SRI.hpp"
6	#include "Integrator.hpp"
7	#include "SimInfo.hpp"
8	#include "randomSPRNG.hpp"
9
10	class Thermo{
11
12	public:
13
14	Thermo( SimInfo* the_entry_plug );
15	~Thermo();
16
17	// note: all the following energies are in kcal/mol
18
19	double getKinetic(); // the total kinetic energy
20	double getPotential(); // the total potential energy
21	double getTotalE(); // gets the total energy
22
23	double getTemperature(); // gives the instant temp. in K
24	double getPressure(); // gives the instant pressure in Pa
25
26	void velocitize(); // set the temperature to the target temp in SimInfo
27	// NOTE: srand48 should be seeded before calling.
28	double* getCOMVel();
29
30	private:
31	SimInfo* entry_plug;
32	gaussianSPRNG *gaussStream;
33
34	};
35	#endif