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

Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

#	Line 75 \| Line 75 \| class ForceFields{ (public)
75		virtual void initForceField( int ljMixRule ) = 0;
76
77		virtual void calcRcut( void );
78	+	virtual void setRcut( double LJrcut );
79		virtual void doForces( int calcPot, int calcStress );
80
81	<	void setFortranForceLoop( void (*fsub) doForceLoopList ){
81	>	void setFortranForceLoop( doForceLoop_TD fsub ){
82		fortranForceLoop = fsub;
83		}
84
85		protected:
86
87		void initFortran( int ljMixPolicy, int useReactionField );
88	<	void (*fortranForceLoop) doForceLoopList;
88	>	doForceLoop_TD fortranForceLoop;
89
90		FILE *frcFile;
91		SimInfo* entry_plug;
#	Line 175 \| Line 176 \| class EAM_FF : public ForceFields{ (private)
176		double eamRcut;
177		};
178
179	+	class WATER : public ForceFields{
180	+
181	+	public:
182	+	WATER();
183	+	virtual ~WATER();
184	+
185	+	void readParams();
186	+	void cleanMe( void );
187	+	void initializeAtoms( int nAtoms, Atom** atomArray );
188	+	void initializeBonds( int nBonds, Bond** bondArray,
189	+	bond_pair* the_bonds );
190	+	void initializeBends( int nBends, Bend** bendArray,
191	+	bend_set* the_bends );
192	+	void initializeTorsions( int nTorsions, Torsion** torsionArray,
193	+	torsion_set* the_torsions );
194	+	void initForceField( int ljMixRule );
195	+
196	+	private:
197	+
198	+	void fastForward( char* stopText, char* searchOwner );
199	+	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
200	+
201	+	};
202	+
203		#endif
204

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