OOPSE/libmdtools/Thermo.hpp

#ifndef __THERMO_H__
#define __THERMO_H__

#include "Atom.hpp"
#include "SRI.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:	561
Committed:	Fri Jun 20 20:29:36 2003 UTC (21 years ago) by mmeineke
File size:	1355 byte(s)
Log Message:	Most of the integrator and NVT seem to be working now.
#	User	Rev	Content
1	mmeineke	377	#ifndef __THERMO_H__
2			#define __THERMO_H__
3
4			#include "Atom.hpp"
5			#include "SRI.hpp"
6			#include "SimInfo.hpp"
7			#include "randomSPRNG.hpp"
8
9			class Thermo{
10
11			public:
12
13			Thermo( SimInfo* the_entry_plug );
14			~Thermo();
15
16			// note: all the following energies are in kcal/mol
17
18			double getKinetic(); // the total kinetic energy
19			double getPotential(); // the total potential energy
20			double getTotalE(); // gets the total energy
21
22			double getTemperature(); // gives the instant temp. in K
23	gezelter	483	double getPressure(); // gives the instant pressure in atm;
24	gezelter	484	void getPressureTensor(double pressure_tensor[9]); // gives the pressure
25			// tensor in
26			// amufs^-2Ang^-1
27			double getVolume(); // gives the volume in Ang^3
28			double getEnthalpy(); // gives the enthalpy in kcal/mol
29	gezelter	454
30			int getNDF(); // get the number of degrees of freedom in the system
31			int getNDFraw(); // get the number of raw degrees of freedom in the system
32			// i.e. don't subtract constraints or system COM.
33	mmeineke	377
34			void velocitize(); // set the temperature to the target temp in SimInfo
35			// NOTE: srand48 should be seeded before calling.
36	chuckv	403	void getCOMVel(double vdrift[3]);
37	chuckv	401
38	mmeineke	377	private:
39			SimInfo* entry_plug;
40			gaussianSPRNG *gaussStream;
41
42			};
43			#endif