src/brains/Thermo.hpp

#ifndef __THERMO_H__
#define __THERMO_H__

#include "primitives/Atom.hpp"
#include "primitives/SRI.hpp"
#include "brains/SimInfo.hpp"
#include "math/randomSPRNG.hpp"

namespace oopse {

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 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 

private:
  SimInfo* info;
  gaussianSPRNG *gaussStream;
};

} //end namespace oopse
#endif
Revision:	1725
Committed:	Wed Nov 10 22:01:06 2004 UTC (21 years, 6 months ago) by tim
File size:	1126 byte(s)
Log Message:	another painful day (1) SimCreator, SimInfo, mpiSimulation (2) DumpReader, DumpWriter (InitializeFrom File will be removed) (3) ForceField (at least LJ) and BondType, BendType, TorsionType (4)Integrator (5)oopse.cpp (6)visitors & Dump2XYZ (7)SimpleBuilder (8)Constraint & ZConstraint
#	Content
1	#ifndef __THERMO_H__
2	#define __THERMO_H__
3
4	#include "primitives/Atom.hpp"
5	#include "primitives/SRI.hpp"
6	#include "brains/SimInfo.hpp"
7	#include "math/randomSPRNG.hpp"
8
9	namespace oopse {
10
11	class Thermo{
12
13	public:
14
15	Thermo( SimInfo* the_info );
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
26	double getPressure(); // gives the instant pressure in atm;
27	double getPressureX(); // gives the instant pressure in atm;
28	double getPressureY(); // gives the instant pressure in atm;
29	double getPressureZ(); // gives the instant pressure in atm;
30
31	void getPressureTensor(double press[3][3]); // gives the pressure
32	// tensor in
33	// amufs^-2Ang^-1
34	double getVolume(); // gives the volume in Ang^3
35
36	private:
37	SimInfo* info;
38	gaussianSPRNG *gaussStream;
39	};
40
41	} //end namespace oopse
42	#endif