ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Molecule.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 435 by mmeineke, Fri Mar 28 19:33:37 2003 UTC vs.
Revision 490 by gezelter, Fri Apr 11 15:16:59 2003 UTC

# Line 15 | Line 15 | typedef struct{
15    int nTorsions; // .. . . .. . . torsions . . .. . .
16    int nOriented; // .. . . . .. . oriented atoms . . .
17    int nExcludes; // . . .. . . . .exclude pairs.. . . .
18 <  
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 33 | Line 33 | class Molecule{ (public)
33    ~Molecule( void );
34  
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 50 | 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 );
58 –  
67  
68 +  void getCOM( double COM[3] );
69 +  void moveCOM( double delta[3] );
70 +  double getCOMvel( double COMvel[3] );
71 +
72   private:
73  
74    int stampID;   // the ID in the BASS component stamp array
# Line 68 | Line 80 | class Molecule{ (public)
80    int nMembers;  // .. . . . . . .atoms (legacy code) . . .
81    int nExcludes; // . . . . .. .. excludes .. . .
82  
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
88    Bend** myBends;

Diff Legend

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