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

Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 435 by mmeineke, Fri Mar 28 19:33:37 2003 UTC vs.
Revision 446 by gezelter, Thu Apr 3 20:19:50 2003 UTC

#	Line 15 \| Line 15 \| typedef struct{
15		int nTorsions; // .. . . .. . . torsions . . .. . .
16		int nOriented; // .. . . . .. . oriented atoms . . .
17		int nExcludes; // . . .. . . . .exclude pairs.. . . .
18	+
19	+	double* COM; // the location of the center of mass of the molecule
20
21		Atom** myAtoms; // the array of atoms
22		Exclude** myExcludes;// the array of Excluded pairs
#	Line 33 \| Line 35 \| class Molecule{ (public)
35		~Molecule( void );
36
37		void initialize( molInit &theInit );
38	+
39	+	void setMyIndex( int theIndex ){ myIndex = theIndex;}
40
41		int getNAtoms ( void ) {return nAtoms;}
42		int getNBonds ( void ) {return nBonds;}
#	Line 55 \| Line 59 \| class Molecule{ (public)
59		double getPotential( void );
60
61		void printMe( void );
58	–
62
63	+	double* getCOM();
64	+	void moveCOM(double* delta);
65	+
66		private:
67
68		int stampID; // the ID in the BASS component stamp array
#	Line 68 \| Line 74 \| class Molecule{ (public)
74		int nMembers; // .. . . . . . .atoms (legacy code) . . .
75		int nExcludes; // . . . . .. .. excludes .. . .
76
77	+	int myIndex; // mostly just for debug
78	+
79		Atom** myAtoms; // the array of atoms
80		Bond** myBonds; // arrays of all the short range interactions
81		Bend** myBends;
82		Torsion** myTorsions;
83		Exclude** myExcludes; // array of the excluded pairs of long range forces
84
85	+	double* COM;
86		};
87
88		#endif

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