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 atm;
  void   getPressureTensor(double pressure_tensor[9]); // gives the pressure 
                                                       // tensor in 
                                                       // amu*fs^-2*Ang^-1
  double getVolume();   // gives the volume in Ang^3 
  double getEnthalpy(); // gives the enthalpy in kcal/mol

  int getNDF();    // get the number of degrees of freedom in the system
  int getNDFraw(); // get the number of raw degrees of freedom in the system
                   // i.e. don't subtract constraints or system COM.
  
  void velocitize(); // set the temperature to the target temp in SimInfo
                     // NOTE: srand48 should be seeded before calling.
  void getCOMVel(double vdrift[3]);

private:
  SimInfo* entry_plug;
  gaussianSPRNG *gaussStream;
  
};
#endif
Revision:	484
Committed:	Wed Apr 9 13:59:35 2003 UTC (21 years, 3 months ago) by gezelter
File size:	1381 byte(s)
Log Message:	Added volume and enthalpy to status file
#	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	gezelter	483	double getPressure(); // gives the instant pressure in atm;
25	gezelter	484	void getPressureTensor(double pressure_tensor[9]); // gives the pressure
26			// tensor in
27			// amufs^-2Ang^-1
28			double getVolume(); // gives the volume in Ang^3
29			double getEnthalpy(); // gives the enthalpy in kcal/mol
30	gezelter	454
31			int getNDF(); // get the number of degrees of freedom in the system
32			int getNDFraw(); // get the number of raw degrees of freedom in the system
33			// i.e. don't subtract constraints or system COM.
34	mmeineke	377
35			void velocitize(); // set the temperature to the target temp in SimInfo
36			// NOTE: srand48 should be seeded before calling.
37	chuckv	403	void getCOMVel(double vdrift[3]);
38	chuckv	401
39	mmeineke	377	private:
40			SimInfo* entry_plug;
41			gaussianSPRNG *gaussStream;
42
43			};
44			#endif