[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 999 by chrisfen, Fri Jan 30 15:01:09 2004 UTC

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

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