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

Comparing trunk/OOPSE/libmdtools/ExtendedSystem.hpp (file contents):
Revision 458 by gezelter, Fri Apr 4 19:47:19 2003 UTC vs.
Revision 481 by gezelter, Tue Apr 8 21:35:49 2003 UTC

#	Line 10 \| Line 10 \| class ExtendedSystem{ (public)
10		class ExtendedSystem{
11		public:
12
13	<	ExtendedSystem(SimInfo &info);
13	>	ExtendedSystem(SimInfo* the_entry_plug);
14		virtual ~ExtendedSystem() {}
15
16	<	void setQmass(double q) {qmass = q;}
17	<	void setTauRelax(double tr) {tauRelax = tr;}
18	<	void setTargetTemp(double tt) {targetTemp = tt;}
19	<	void setTargetPressure(double tp) {targetPressure = tp;}
16	>	void setQmass(double q) {qmass = q; have_qmass = 1;}
17	>	void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
18	>	void setTauBarostat(double tt) {tauBarostat = tt; have_tau_barostat = 1;}
19	>	void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
20	>	void setTargetPressure(double tp) {targetPressure=tp;have_target_pressure=1;}
21
22		void NoseHooverNVT(double dt, double ke);
23		void NoseHooverAndersonNPT(double dt, double ke, double p_mol);
#	Line 26 \| Line 27 \| class ExtendedSystem{ (public)
27
28		SimInfo* entry_plug;
29
30	+	short int NVTready();
31	+	short int NPTready();
32	+
33		//
34		int nAtoms;
35		int nMols;
#	Line 44 \| Line 48 \| class ExtendedSystem{ (public)
48		double qmass;
49		double targetTemp;
50		double targetPressure;
51	<	double tauRelax;
51	>	double tauThermostat;
52	>	double tauBarostat;
53
54	+	short int have_tau_thermostat, have_tau_barostat, have_target_temp;
55	+	short int have_target_pressure, have_qmass;
56	+
57		};
58		#endif

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