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

Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC vs.
Revision 658 by tim, Thu Jul 31 15:35:07 2003 UTC

#	Line 35 \| Line 35 \| class Molecule{ (public)
35		void initialize( molInit &theInit );
36
37		void setMyIndex( int theIndex ){ myIndex = theIndex;}
38	+	void setGlobalIndex( int theIndex ) { globalIndex = theIndex; }
39	+
40	+	int getMyIndex( void ) { return myIndex; }
41	+	int getGlobalIndex( void ) { return globalIndex; }
42
43		int getNAtoms ( void ) {return nAtoms;}
44		int getNBonds ( void ) {return nBonds;}
#	Line 52 \| Line 56 \| class Molecule{ (public)
56		Exclude** getMyExcludes( void ) {return myExcludes;}
57
58		void setStampID( int info ) {stampID = info;}
59	+
60
61	+
62	+
63		void calcForces( void );
64		double getPotential( void );
65
#	Line 61 \| Line 68 \| class Molecule{ (public)
68		void getCOM( double COM[3] );
69		void moveCOM( double delta[3] );
70		double getCOMvel( double COMvel[3] );
71	+
72	+	double getTotalMass();
73
74		private:
75
#	Line 73 \| Line 82 \| class Molecule{ (public)
82		int nMembers; // .. . . . . . .atoms (legacy code) . . .
83		int nExcludes; // . . . . .. .. excludes .. . .
84
85	<	int myIndex; // mostly just for debug
85	>	int myIndex; // mostly just for debug (and for making pressure calcs work)
86	>	int globalIndex;
87
88		Atom** myAtoms; // the array of atoms
89		Bond** myBonds; // arrays of all the short range interactions

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