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

Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC vs.
Revision 657 by chuckv, Wed Jul 30 21:17:01 2003 UTC

#	Line 97 \| Line 97 \| class ForceFields{ (protected)
97		};
98
99
100	<	class TraPPE_ExFF : public ForceFields{
100	>	class DUFF : public ForceFields{
101
102		public:
103	<	TraPPE_ExFF();
104	<	virtual ~TraPPE_ExFF();
103	>	DUFF();
104	>	virtual ~DUFF();
105
106		void readParams();
107		void cleanMe( void );
#	Line 121 \| Line 121 \| class TraPPE_ExFF : public ForceFields{ (private)
121		void fastForward( char* stopText, char* searchOwner );
122		};
123
124	<	class LJ_FF : public ForceFields{
124	>	class LJFF : public ForceFields{
125
126		public:
127	<	LJ_FF();
128	<	virtual ~LJ_FF();
127	>	LJFF();
128	>	virtual ~LJFF();
129
130
131		void readParams();
#	Line 147 \| Line 147 \| class LJ_FF : public ForceFields{ (private)
147
148		};
149
150	+	class EAM_FF : public ForceFields{
151	+
152	+	public:
153	+	EAM_FF();
154	+	virtual ~EAM_FF();
155	+
156	+
157	+	void readParams();
158	+	void cleanMe( void );
159	+
160	+	void initializeAtoms( int nAtoms, Atom** atomArray );
161	+	void initializeBonds( int nBonds, Bond** bondArray,
162	+	bond_pair* the_bonds );
163	+	void initializeBends( int nBends, Bend** bendArray,
164	+	bend_set* the_bends );
165	+	void initializeTorsions( int nTorsions, Torsion** torsionArray,
166	+	torsion_set* the_torsions );
167	+
168	+	void initForceField( int ljMixRule );
169	+
170	+	void calcRcut( void );
171	+	private:
172	+
173	+	void fastForward( char* stopText, char* searchOwner );
174	+
175	+	double eamRcut;
176	+	};
177	+
178		#endif
179

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