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 423 by mmeineke, Thu Mar 27 20:12:15 2003 UTC vs.
Revision 446 by gezelter, Thu Apr 3 20:19:50 2003 UTC

# Line 14 | Line 14 | typedef struct{
14    int nBends;    // . . . . .. . .bends . . . . .. .
15    int nTorsions; // .. . . .. . . torsions . . .. . .
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    
21    Atom** myAtoms;      // the array of atoms
22    Exclude** myExcludes;// the array of Excluded pairs
# Line 32 | Line 35 | class Molecule{ (public)
35    ~Molecule( void );
36  
37    void initialize( molInit &theInit );
38 +
39 +  void setMyIndex( int theIndex ){ myIndex = theIndex;}
40  
41    int getNAtoms   ( void ) {return nAtoms;}
42    int getNBonds   ( void ) {return nBonds;}
# Line 45 | Line 50 | class Molecule{ (public)
50    Atom**     getMyAtoms   ( void ) {return myAtoms;}
51    Bond**     getMyBonds   ( void ) {return myBonds;}
52    Bend**     getMyBends   ( void ) {return myBends;}
53 <  Torsions** getmyTorsions( void ) {return myTorsions;}
54 <  Exclude**  getmyExcludes( void ) {return myExcludes;}
53 >  Torsion**  getMyTorsions( void ) {return myTorsions;}
54 >  Exclude**  getMyExcludes( void ) {return myExcludes;}
55    
56    void setStampID( int info ) {stampID = info;}
57  
58    void calcForces( void );
59    double getPotential( void );
60    
61 +  void printMe( void );
62  
63 +  double* getCOM();
64 +  void moveCOM(double* delta);
65 +
66   private:
67  
68    int stampID;   // the ID in the BASS component stamp array
# Line 65 | Line 74 | class Molecule{ (public)
74    int nMembers;  // .. . . . . . .atoms (legacy code) . . .
75    int nExcludes; // . . . . .. .. excludes .. . .
76  
77 +  int myIndex; // mostly just for debug
78 +
79    Atom** myAtoms;     // the array of atoms
80    Bond** myBonds;     // arrays of all the short range interactions
81    Bend** myBends;
82    Torsion** myTorsions;
83    Exclude** myExcludes; // array of the excluded pairs of long range forces
84    
85 +  double* COM;
86   };
87  
88   #endif

Diff Legend

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