[ViewVC] Diff of: group/trunk/mdtools/headers/ForceFields.hpp

Comparing trunk/mdtools/headers/ForceFields.hpp (file contents):
Revision 151 by mmeineke, Mon Oct 21 22:02:53 2002 UTC vs.
Revision 233 by mmeineke, Fri Jan 10 21:55:45 2003 UTC

#	Line 67 \| Line 67 \| class ForceFields{ (protected)
67		virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
68
69		protected:
70	–
71	–	void ffError( char* errMsg ){
72	–
73	–	#ifdef IS_MPI
74	–	ffInterfaceExit( errMsg );
75	–	#else
76	–	fprintf( stderr, "%s\n", errMsg );
77	–	exit(0);
78	–	#endif
79	–	}
80	–
70
71		FILE *frcFile;
72		SimInfo* entry_plug;
73	+
74	+	int lineNum;
75	+	char readLine[500];
76	+	char* eof_test;
77
78		};
79
#	Line 121 \| Line 114 \| class TraPPE_ExFF : public ForceFields{ (public)
114		void initializeTorsions( torsion_set* the_torsions );
115		};
116
117	+	class LJ_FF : public ForceFields{
118	+
119	+	public:
120	+	LJ_FF();
121	+	virtual ~LJ_FF();
122	+
123	+	void initializeAtoms( void );
124	+	void initializeBonds( bond_pair* the_bonds );
125	+	void initializeBends( bend_set* the_bends );
126	+	void initializeTorsions( torsion_set* the_torsions );
127	+	void setLJfortran( void (fortranSub)( double positionArray,
128	+	double* forceArray,
129	+	double* potentialEnergy,
130	+	short int* doPotentialCalc ) ){
131	+	doLJfortran = fortranSub;
132	+	}
133	+
134	+
135	+	private:
136	+
137	+	void fastForward( char* stopText, char* searchOwner );
138	+
139	+	// set our sister fortran module's function to be our own.
140	+	void wrapMe( void );
141	+	void (doLJfortran)( double positionArray,
142	+	double* forceArray,
143	+	double* potentialEnergy,
144	+	short int* doPotentialCalc );
145	+
146	+	};
147	+
148		#endif

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