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"

class Thermo{

public:
  
  Thermo( SimInfo* the_entry_plug ) { entry_plug = 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;
  
};
#endif
Revision:	11
Committed:	Tue Jul 9 18:40:59 2002 UTC (22 years ago) by mmeineke
File size:	784 byte(s)
Log Message:	This commit was generated by cvs2svn to compensate for changes in r10, which included commits to RCS files with non-trunk default branches.
#	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
10	class Thermo{
11
12	public:
13
14	Thermo( SimInfo* the_entry_plug ) { entry_plug = 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
31	};
32	#endif