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

Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 449 by mmeineke, Thu Apr 3 20:57:56 2003 UTC vs.
Revision 490 by gezelter, Fri Apr 11 15:16:59 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
66		void printMe( void );
67
68		void getCOM( double COM[3] );
69	<	void moveCOM(double delta[3]);
69	>	void moveCOM( double delta[3] );
70	>	double getCOMvel( double COMvel[3] );
71
72		private:
73
#	Line 72 \| Line 80 \| class Molecule{ (public)
80		int nMembers; // .. . . . . . .atoms (legacy code) . . .
81		int nExcludes; // . . . . .. .. excludes .. . .
82
83	<	int myIndex; // mostly just for debug
83	>	int myIndex; // mostly just for debug (and for making pressure calcs work)
84	>	int globalIndex;
85
86		Atom** myAtoms; // the array of atoms
87		Bond** myBonds; // arrays of all the short range interactions

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines