mdtools/headers/Thermo.hpp

#ifndef __THERMO_H__
#define __THERMO_H__

#include "Atom.hpp"
#include "SRI.hpp"
#include "LRI.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.
private:
  SimInfo* entry_plug;
  gaussianSPRNG *gaussStream;
  
};
#endif
Revision:	223
Committed:	Fri Jan 3 22:04:50 2003 UTC (21 years, 6 months ago) by chuckv
File size:	807 byte(s)
Log Message:	Finished thermo and randomSPRNG classes.
#	Content
1	#ifndef __THERMO_H__
2	#define __THERMO_H__
3
4	#include "Atom.hpp"
5	#include "SRI.hpp"
6	#include "LRI.hpp"
7	#include "Integrator.hpp"
8	#include "SimInfo.hpp"
9	#include "randomSPRNG.hpp"
10
11	class Thermo{
12
13	public:
14
15	Thermo( SimInfo* the_entry_plug );
16	~Thermo();
17
18	// note: all the following energies are in kcal/mol
19
20	double getKinetic(); // the total kinetic energy
21	double getPotential(); // the total potential energy
22	double getTotalE(); // gets the total energy
23
24	double getTemperature(); // gives the instant temp. in K
25	double getPressure(); // gives the instant pressure in Pa
26
27	void velocitize(); // set the temperature to the target temp in SimInfo
28	// NOTE: srand48 should be seeded before calling.
29	private:
30	SimInfo* entry_plug;
31	gaussianSPRNG *gaussStream;
32
33	};
34	#endif