mdtools/libmdCode/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:	270
Committed:	Fri Feb 14 17:08:46 2003 UTC (21 years, 6 months ago) by mmeineke
File size:	807 byte(s)
Log Message:	added libmdCode and a couple help scripts
#	User	Rev	Content
1	mmeineke	270	#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