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

Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 446 by gezelter, Thu Apr 3 20:19:50 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

#	Line 16 \| Line 16 \| typedef struct{
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	–
19		Atom** myAtoms; // the array of atoms
20		Exclude** myExcludes;// the array of Excluded pairs
21		Bond** myBonds; // arrays of all the short range interactions
#	Line 60 \| Line 58 \| class Molecule{ (public)
58
59		void printMe( void );
60
61	<	double* getCOM();
62	<	void moveCOM(double* delta);
61	>	void getCOM( double COM[3] );
62	>	void moveCOM( double delta[3] );
63	>	double getCOMvel( double COMvel[3] );
64
65	+	void atomicRollCall(int* molMembership);
66	+
67		private:
68
69		int stampID; // the ID in the BASS component stamp array
#	Line 74 \| Line 75 \| class Molecule{ (public)
75		int nMembers; // .. . . . . . .atoms (legacy code) . . .
76		int nExcludes; // . . . . .. .. excludes .. . .
77
78	<	int myIndex; // mostly just for debug
78	>	int myIndex; // mostly just for debug (and for making pressure calcs work)
79
80		Atom** myAtoms; // the array of atoms
81		Bond** myBonds; // arrays of all the short range interactions
#	Line 82 \| Line 83 \| class Molecule{ (public)
83		Torsion** myTorsions;
84		Exclude** myExcludes; // array of the excluded pairs of long range forces
85
85	–	double* COM;
86		};
87
88		#endif

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