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) {}
        ~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;

        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:	1822
Committed:	Thu Dec 2 02:08:29 2004 UTC (19 years, 7 months ago) by tim
File size:	875 byte(s)
Log Message:	oopse get compiled, still has some linking problem
#	Content
1	#ifndef __THERMO_H__
2	#define __THERMO_H__
3
4	#include "primitives/Atom.hpp"
5	#include "brains/SimInfo.hpp"
6	#include "math/randomSPRNG.hpp"
7
8	namespace oopse {
9
10	class Thermo{
11
12	public:
13
14	Thermo( SimInfo* info) : info_(info) {}
15	~Thermo();
16
17	// note: all the following energies are in kcal/mol
18
19	double getKinetic(); // the total kinetic energy
20	double getPotential(); // the total potential energy
21	double getTotalE(); // gets the total energy
22
23	double getTemperature(); // gives the instant temp. in K
24
25	double getPressure(); // gives the instant pressure in atm;
26
27	Mat3x3d getPressureTensor(); // gives the pressure tensor in amufs^-2Ang^-1
28	double getVolume(); // gives the volume in Ang^3
29
30	void saveStat();
31
32	private:
33	SimInfo* info_;
34	};
35
36	} //end namespace oopse
37	#endif