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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 588 by gezelter, Thu Jul 10 17:10:56 2003 UTC vs.
Revision 594 by mmeineke, Fri Jul 11 22:34:48 2003 UTC

#	Line 35 \| Line 35 \| class Integrator : public BaseIntegrator { (protected)
35
36		void checkConstraints( void );
37		void rotate( int axes1, int axes2, double angle, double j[3],
38	<	double A[9] );
38	>	double A[3][3] );
39
40
41		ForceFields* myFF;
#	Line 124 \| Line 124 \| class NPTi : public Integrator{ (public)
124		NPTi ( SimInfo theInfo, ForceFields the_ff);
125		virtual ~NPTi() {};
126
127	+	virtual void integrateStep( int calcPot, int calcStress ){
128	+	calcStress = 1;
129	+	Integrator::integrateStep( calcPot, calcStress );
130	+	}
131	+
132		void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
133		void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
134		void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}
#	Line 162 \| Line 167 \| class NPTf : public Integrator{ (public)
167		NPTf ( SimInfo theInfo, ForceFields the_ff);
168		virtual ~NPTf() {};
169
170	+	virtual void integrateStep( int calcPot, int calcStress ){
171	+	calcStress = 1;
172	+	Integrator::integrateStep( calcPot, calcStress );
173	+	}
174	+
175		void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;}
176		void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;}
177		void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;}

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