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.
#	User	Rev	Content
1	mmeineke	377	#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	chuckv	401	double* getCOMVel();
29
30	mmeineke	377	private:
31			SimInfo* entry_plug;
32			gaussianSPRNG *gaussStream;
33
34			};
35			#endif