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

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 836 by mmeineke, Tue Oct 28 22:25:46 2003 UTC vs.
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

#	Line 86 \| Line 86 \| class SimInfo{ (public)
86		int useGB;
87		int useEAM;
88
89	+	bool useInitXSstate;
90	+	double orthoTolerance;
91
92		double dt, run_time; // the time step and total time
93		double sampleTime, statusTime; // the position and energy dump frequencies
#	Line 138 \| Line 140 \| class SimInfo{ (public)
140		void scaleBox( double scale );
141
142		void setRcut( double theRcut );
143	+	void setDefaultRcut( double theRcut );
144		void setEcr( double theEcr );
145	+	void setDefaultEcr( double theEcr );
146		void setEcr( double theEcr, double theEst );
147	+	void setDefaultEcr( double theEcr, double theEst );
148	+	void checkCutOffs( void );
149
150		double getRcut( void ) { return rCut; }
151		double getRlist( void ) { return rList; }
#	Line 194 \| Line 200 \| class SimInfo{ (public)
200		double distXY;
201		double distYZ;
202		double distZX;
203	+
204	+
205
206		void calcHmatInv( void );
207		void calcBoxL();
208		double calcMaxCutOff();
201	–	void checkCutOffs( void );
209
210	+
211		// private function to initialize the fortran side of the simulation
212		setFortranSim_TD setFsimulation;
213

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