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

Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 657 by chuckv, Wed Jul 30 21:17:01 2003 UTC vs.
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC

#	Line 5 \| Line 5
5		#define STR_DEFINE(t, s) t = MK_STR(s)
6
7
8	<	#include <cstdio>
9	<	#include <cstdlib>
8	>	#include <stdio.h>
9	>	#include <stdlib.h>
10
11		#include "Atom.hpp"
12		#include "SimInfo.hpp"
#	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	+
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	+
195	+	void initForceField( int ljMixRule );
196	+
197	+	private:
198	+
199	+	void fastForward( char* stopText, char* searchOwner );
200	+	};
201	+
202		#endif
203

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