OOPSE/libmdtools/Thermo.hpp

#ifndef __THERMO_H__
#define __THERMO_H__

#include "Atom.hpp"
#include "SRI.hpp"
#include "SimInfo.hpp"
#include "randomSPRNG.hpp"
#include "ConstraintIterator.hpp"
class Thermo{

public:
  
  Thermo( SimInfo* the_info );
  ~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 getConsEnergy(); //get contribution to energy from constraint

  double getTemperature(); // gives the instant temp. in K

  double getPressure(); // gives the instant pressure in atm;
  double getPressureX(); // gives the instant pressure in atm;
  double getPressureY(); // gives the instant pressure in atm;
  double getPressureZ(); // gives the instant pressure in atm;

  void   getPressureTensor(double press[3][3]); // gives the pressure 
                                                // tensor in 
                                                // amu*fs^-2*Ang^-1
  double getVolume();   // gives the volume in Ang^3 

  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]);
  void getCOM(double COM[3]);
  void removeCOMdrift();
  void removeAngularMomentum();

private:
  SimInfo* info;
  gaussianSPRNG *gaussStream;
  ConstraintPairIterator* cpIter;
};
#endif
Revision:	1452
Committed:	Mon Aug 23 15:11:36 2004 UTC (19 years, 10 months ago) by tim
File size:	1677 byte(s)
Log Message:	* empty log message *
#	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	tim	1452	#include "ConstraintIterator.hpp"
9	mmeineke	377	class Thermo{
10
11			public:
12
13	mmeineke	614	Thermo( SimInfo* the_info );
14	mmeineke	377	~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	tim	1452	double getConsEnergy(); //get contribution to energy from constraint
22	mmeineke	377
23			double getTemperature(); // gives the instant temp. in K
24	mmeineke	755
25	gezelter	483	double getPressure(); // gives the instant pressure in atm;
26	mmeineke	755	double getPressureX(); // gives the instant pressure in atm;
27			double getPressureY(); // gives the instant pressure in atm;
28			double getPressureZ(); // gives the instant pressure in atm;
29
30	gezelter	588	void getPressureTensor(double press[3][3]); // gives the pressure
31			// tensor in
32			// amufs^-2Ang^-1
33	gezelter	484	double getVolume(); // gives the volume in Ang^3
34	gezelter	454
35			int getNDF(); // get the number of degrees of freedom in the system
36			int getNDFraw(); // get the number of raw degrees of freedom in the system
37			// i.e. don't subtract constraints or system COM.
38	mmeineke	377
39			void velocitize(); // set the temperature to the target temp in SimInfo
40			// NOTE: srand48 should be seeded before calling.
41	chuckv	403	void getCOMVel(double vdrift[3]);
42	tim	763	void getCOM(double COM[3]);
43	tim	1127	void removeCOMdrift();
44	tim	1452	void removeAngularMomentum();
45	chuckv	401
46	mmeineke	377	private:
47	mmeineke	614	SimInfo* info;
48	mmeineke	377	gaussianSPRNG *gaussStream;
49	tim	1452	ConstraintPairIterator* cpIter;
50	mmeineke	377	};
51			#endif