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

Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC vs.
Revision 1180 by chrisfen, Thu May 20 20:24:07 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 94 \| Line 99 \| class ForceFields{ (public)
99		char* eof_test;
100		double bigSigma;
101
102	+	vector<StuntDouble*> myStunts;
103	+
104		};
105
106
#	Line 183 \| Line 190 \| class WATER : public ForceFields{ (public)
190
191		void readParams();
192		void cleanMe( void );
186	–
193		void initializeAtoms( int nAtoms, Atom** atomArray );
194		void initializeBonds( int nBonds, Bond** bondArray,
195		bond_pair* the_bonds );
#	Line 191 \| Line 197 \| class WATER : public ForceFields{ (public)
197		bend_set* the_bends );
198		void initializeTorsions( int nTorsions, Torsion** torsionArray,
199		torsion_set* the_torsions );
194	–
200		void initForceField( int ljMixRule );
201
202		private:
203
204		void fastForward( char* stopText, char* searchOwner );
205	+	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
206	+
207		};
208
209		#endif

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