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

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 845 by gezelter, Thu Oct 30 18:59:20 2003 UTC vs.
Revision 859 by mmeineke, Mon Nov 10 21:50:36 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 137 \| Line 139 \| class SimInfo{ (public)
139		void getBoxM( double theBox[3][3] );
140		void scaleBox( double scale );
141
140	–	void setRcut( double theRcut );
142		void setDefaultRcut( double theRcut );
142	–	void setEcr( double theEcr );
143		void setDefaultEcr( double theEcr );
144	–	void setEcr( double theEcr, double theEst );
144		void setDefaultEcr( double theEcr, double theEst );
145		void checkCutOffs( void );
146
#	Line 184 \| Line 183 \| class SimInfo{ (public)
183
184		SimState* myConfiguration;
185
186	<	double origRcut, origEcr;
188	<	int boxIsInit, haveOrigRcut, haveOrigEcr;
186	>	int boxIsInit, haveRcut, haveEcr;
187
190	–	double oldEcr;
191	–	double oldRcut;
192	–
188		double rList, rCut; // variables for the neighborlist
189		double ecr; // the electrostatic cutoff radius
190		double est; // the electrostatic skin thickness
#	Line 198 \| Line 193 \| class SimInfo{ (public)
193		double distXY;
194		double distYZ;
195		double distZX;
196	+
197	+
198
199		void calcHmatInv( void );
200		void calcBoxL();

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