[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Thermo.hpp

Comparing trunk/OOPSE/libmdtools/Thermo.hpp (file contents):
Revision 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC vs.
Revision 614 by mmeineke, Tue Jul 15 17:57:04 2003 UTC

#	Line 3 \| Line 3
3
4		#include "Atom.hpp"
5		#include "SRI.hpp"
6	–	#include "Integrator.hpp"
6		#include "SimInfo.hpp"
7		#include "randomSPRNG.hpp"
8
#	Line 11 \| Line 10 \| class Thermo{ (public)
10
11		public:
12
13	<	Thermo( SimInfo* the_entry_plug );
13	>	Thermo( SimInfo* the_info );
14		~Thermo();
15
16		// note: all the following energies are in kcal/mol
#	Line 22 \| Line 21 \| class Thermo{ (public)
21
22		double getTemperature(); // gives the instant temp. in K
23		double getPressure(); // gives the instant pressure in atm;
24	<	void getPressureTensor(double pressure_tensor[9]); // gives the pressure
25	<	// tensor in
26	<	// amufs^-2Ang^-1
24	>	void getPressureTensor(double press[3][3]); // gives the pressure
25	>	// tensor in
26	>	// amufs^-2Ang^-1
27		double getVolume(); // gives the volume in Ang^3
28		double getEnthalpy(); // gives the enthalpy in kcal/mol
29
#	Line 37 \| Line 36 \| class Thermo{ (public)
36		void getCOMVel(double vdrift[3]);
37
38		private:
39	<	SimInfo* entry_plug;
39	>	SimInfo* info;
40		gaussianSPRNG *gaussStream;
41
42		};

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