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.
private:
  SimInfo* entry_plug;
  gaussianSPRNG *gaussStream;
  
};
#endif
Revision:	377
Committed:	Fri Mar 21 17:42:12 2003 UTC (22 years, 7 months ago) by mmeineke
Original Path:	*branches/mmeineke/OOPSE/libmdtools/Thermo.hpp*
File size:	788 byte(s)
Log Message:	New OOPSE Tree
#	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	private:
29	SimInfo* entry_plug;
30	gaussianSPRNG *gaussStream;
31
32	};
33	#endif