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

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC vs.
Revision 941 by gezelter, Tue Jan 13 23:01:43 2004 UTC

#	Line 81 \| Line 81 \| class SimInfo{ (public)
81		int usePBC; // whether we use periodic boundry conditions.
82		int useLJ;
83		int useSticky;
84	<	int useDipole;
84	>	int useCharges;
85	>	int useDipoles;
86		int useReactionField;
87		int useGB;
88		int useEAM;
#	Line 139 \| Line 140 \| class SimInfo{ (public)
140		void getBoxM( double theBox[3][3] );
141		void scaleBox( double scale );
142
142	–	void setRcut( double theRcut );
143		void setDefaultRcut( double theRcut );
144	–	void setEcr( double theEcr );
144		void setDefaultEcr( double theEcr );
146	–	void setEcr( double theEcr, double theEst );
145		void setDefaultEcr( double theEcr, double theEst );
146		void checkCutOffs( void );
147
#	Line 186 \| Line 184 \| class SimInfo{ (public)
184
185		SimState* myConfiguration;
186
187	<	double origRcut, origEcr;
190	<	int boxIsInit, haveOrigRcut, haveOrigEcr;
187	>	int boxIsInit, haveRcut, haveEcr;
188
192	–	double oldEcr;
193	–	double oldRcut;
194	–
189		double rList, rCut; // variables for the neighborlist
190		double ecr; // the electrostatic cutoff radius
191		double est; // the electrostatic skin thickness

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