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

Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 836 by mmeineke, Tue Oct 28 22:25:46 2003 UTC vs.
Revision 1187 by chrisfen, Sat May 22 18:16:18 2004 UTC

#	Line 7 \| Line 7
7
8		#include <stdio.h>
9		#include <stdlib.h>
10	+	#include <math.h>
11
12		#include "Atom.hpp"
13		#include "SimInfo.hpp"
14	+	#include "StuntDouble.hpp"
15
16		#ifdef IS_MPI
17		#include "mpiForceField.h"
#	Line 73 \| Line 75 \| class ForceFields{ (public)
75		virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
76		torsion_set* the_torsions ) = 0;
77		virtual void initForceField( int ljMixRule ) = 0;
78	+	virtual void initRestraints();
79	+	virtual void dumpzAngle();
80
81		virtual void calcRcut( void );
82	+	virtual void setRcut( double LJrcut );
83		virtual void doForces( int calcPot, int calcStress );
84
85		void setFortranForceLoop( doForceLoop_TD fsub ){
#	Line 175 \| Line 180 \| class EAM_FF : public ForceFields{ (private)
180		double eamRcut;
181		};
182
183	+	class WATER : public ForceFields{
184	+
185	+	public:
186	+	WATER();
187	+	virtual ~WATER();
188	+
189	+	void readParams();
190	+	void cleanMe( void );
191	+	void initializeAtoms( int nAtoms, Atom** atomArray );
192	+	void initializeBonds( int nBonds, Bond** bondArray,
193	+	bond_pair* the_bonds );
194	+	void initializeBends( int nBends, Bend** bendArray,
195	+	bend_set* the_bends );
196	+	void initializeTorsions( int nTorsions, Torsion** torsionArray,
197	+	torsion_set* the_torsions );
198	+	void initForceField( int ljMixRule );
199	+
200	+	private:
201	+
202	+	void fastForward( char* stopText, char* searchOwner );
203	+	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
204	+
205	+	};
206	+
207		#endif
208

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines