src/brains/Thermo.hpp

#ifndef __THERMO_H__
#define __THERMO_H__

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

namespace oopse {

class Thermo{

    public:

        Thermo( SimInfo* info) : info_(info) {}

        // 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;

        Mat3x3d getPressureTensor(); // gives the pressure  tensor in amu*fs^-2*Ang^-1
        double getVolume();   // gives the volume in Ang^3 

        void saveStat();
        
    private:
        SimInfo* info_;
};

} //end namespace oopse
#endif
Revision:	1843
Committed:	Fri Dec 3 21:30:30 2004 UTC (19 years, 8 months ago) by tim
File size:	856 byte(s)
Log Message:	more missing function get implemented
#	User	Rev	Content
1	gezelter	1490	#ifndef __THERMO_H__
2			#define __THERMO_H__
3
4	tim	1492	#include "primitives/Atom.hpp"
5			#include "brains/SimInfo.hpp"
6			#include "math/randomSPRNG.hpp"
7	gezelter	1490
8	tim	1725	namespace oopse {
9
10	gezelter	1490	class Thermo{
11
12	tim	1804	public:
13	gezelter	1490
14	tim	1804	Thermo( SimInfo* info) : info_(info) {}
15	gezelter	1490
16	tim	1804	// note: all the following energies are in kcal/mol
17	gezelter	1490
18	tim	1804	double getKinetic(); // the total kinetic energy
19			double getPotential(); // the total potential energy
20			double getTotalE(); // gets the total energy
21	gezelter	1490
22	tim	1804	double getTemperature(); // gives the instant temp. in K
23	gezelter	1490
24	tim	1804	double getPressure(); // gives the instant pressure in atm;
25	gezelter	1490
26	tim	1822	Mat3x3d getPressureTensor(); // gives the pressure tensor in amufs^-2Ang^-1
27	tim	1804	double getVolume(); // gives the volume in Ang^3
28
29	tim	1820	void saveStat();
30
31	tim	1804	private:
32			SimInfo* info_;
33	gezelter	1490	};
34	tim	1725
35			} //end namespace oopse
36	gezelter	1490	#endif