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

Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC vs.
Revision 468 by gezelter, Mon Apr 7 16:56:38 2003 UTC

#	Line 14 \| Line 14 \| typedef struct{
14		int nBends; // . . . . .. . .bends . . . . .. .
15		int nTorsions; // .. . . .. . . torsions . . .. . .
16		int nOriented; // .. . . . .. . oriented atoms . . .
17	<
17	>	int nExcludes; // . . .. . . . .exclude pairs.. . . .
18	>
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 32 \| Line 33 \| class Molecule{ (public)
33		~Molecule( void );
34
35		void initialize( molInit &theInit );
36	+
37	+	void setMyIndex( int theIndex ){ myIndex = theIndex;}
38
39		int getNAtoms ( void ) {return nAtoms;}
40		int getNBonds ( void ) {return nBonds;}
#	Line 53 \| Line 56 \| class Molecule{ (public)
56		void calcForces( void );
57		double getPotential( void );
58
59	+	void printMe( void );
60
61	+	void getCOM( double COM[3] );
62	+	void moveCOM( double delta[3] );
63	+	void getCOMvel( double mtot, double COMvel[3] );
64	+
65		private:
66
67		int stampID; // the ID in the BASS component stamp array
#	Line 65 \| Line 73 \| class Molecule{ (public)
73		int nMembers; // .. . . . . . .atoms (legacy code) . . .
74		int nExcludes; // . . . . .. .. excludes .. . .
75
76	+	int myIndex; // mostly just for debug
77	+
78		Atom** myAtoms; // the array of atoms
79		Bond** myBonds; // arrays of all the short range interactions
80		Bend** myBends;

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