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;

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

    private:
        SimInfo* info_;
};

} //end namespace oopse
#endif
Revision:	1804
Committed:	Tue Nov 30 19:58:25 2004 UTC (19 years, 8 months ago) by tim
File size:	862 byte(s)
Log Message:	fix Thermo
#	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			~Thermo();
16	gezelter	1490
17	tim	1804	// note: all the following energies are in kcal/mol
18	gezelter	1490
19	tim	1804	double getKinetic(); // the total kinetic energy
20			double getPotential(); // the total potential energy
21			double getTotalE(); // gets the total energy
22	gezelter	1490
23	tim	1804	double getTemperature(); // gives the instant temp. in K
24	gezelter	1490
25	tim	1804	double getPressure(); // gives the instant pressure in atm;
26	gezelter	1490
27	tim	1804	void getPressureTensor(Mat3x3d pressureTessor); // gives the pressure tensor in amufs^-2Ang^-1
28			double getVolume(); // gives the volume in Ang^3
29
30			private:
31			SimInfo* info_;
32	gezelter	1490	};
33	tim	1725
34			} //end namespace oopse
35	gezelter	1490	#endif