[ViewVC] Diff of: group/branches/no-template-branch/OOPSE/libmdtools/Molecule.hpp

Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 438 by chuckv, Mon Mar 31 21:50:59 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 57 \| Line 59 \| class Molecule{ (public)
59		double getPotential( void );
60
61		void printMe( void );
60	–
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 78 \| Line 82 \| class Molecule{ (public)
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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