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 (19 years, 9 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
#	User	Rev	Content
1	gezelter	1490	#ifndef __THERMO_H__
2			#define __THERMO_H__
3
4	tim	1492	#include "primitives/Atom.hpp"
5			#include "primitives/SRI.hpp"
6			#include "brains/SimInfo.hpp"
7			#include "math/randomSPRNG.hpp"
8	gezelter	1490
9	tim	1725	namespace oopse {
10
11	gezelter	1490	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	tim	1725
41			} //end namespace oopse
42	gezelter	1490	#endif