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 1108 by tim, Wed Apr 14 15:37:41 2004 UTC

# Line 4 | Line 4
4   #include "Atom.hpp"
5   #include "SRI.hpp"
6   #include "MoleculeStamp.hpp"
7 < #include "Exclude.hpp"
7 > #include "RigidBody.hpp"
8  
9   typedef struct{
10    
# Line 13 | Line 13 | typedef struct{
13    int nBonds;    // ... .. ..  . .bonds .. .. . . . .
14    int nBends;    // . . . . .. . .bends . . . . .. .
15    int nTorsions; // .. . . .. . . torsions . . .. . .
16 +  int nRigidBodies; // .. .. .. . rigid bodies ... ..
17    int nOriented; // .. . . . .. . oriented atoms . . .
18 <  
18 >
19    Atom** myAtoms;      // the array of atoms
19 –  Exclude** myExcludes;// the array of Excluded pairs
20    Bond** myBonds;      // arrays of all the short range interactions
21    Bend** myBends;
22    Torsion** myTorsions;
23 <
24 <
23 >  vector<RigidBody*>   myRigidBodies;
24 >  vector<StuntDouble*> myIntegrableObjects;
25   } molInit;
26  
27   class Molecule{
# Line 32 | Line 32 | class Molecule{ (public)
32    ~Molecule( void );
33  
34    void initialize( molInit &theInit );
35 –
36 –  int getNAtoms   ( void ) {return nAtoms;}
37 –  int getNBonds   ( void ) {return nBonds;}
38 –  int getNBends   ( void ) {return nBends;}
39 –  int getNTorsions( void ) {return nTorsions;}
40 –  int getNOriented( void ) {return nOriented;}
41 –  int getNExcludes( void ) {return nExcludes;}
42 –  int getNMembers ( void ) {return nMembers;}
43 –  int getStampID  ( void ) {return stampID;}
35  
36 <  Atom**     getMyAtoms   ( void ) {return myAtoms;}
37 <  Bond**     getMyBonds   ( void ) {return myBonds;}
38 <  Bend**     getMyBends   ( void ) {return myBends;}
39 <  Torsions** getmyTorsions( void ) {return myTorsions;}
40 <  Exclude**  getmyExcludes( void ) {return myExcludes;}
36 >  void setMyIndex( int theIndex ){ myIndex = theIndex;}
37 >  int getMyIndex( void ) { return myIndex; }
38 >
39 >  int getGlobalIndex( void ) { return globalIndex; }
40 >  void setGlobalIndex( int theIndex ) { globalIndex = theIndex; }
41 >
42 >  int getNAtoms   ( void )    {return nAtoms;}
43 >  int getNBonds   ( void )    {return nBonds;}
44 >  int getNBends   ( void )    {return nBends;}
45 >  int getNTorsions( void )    {return nTorsions;}
46 >  int getNRigidBodies( void ) {return myRigidBodies.size();}
47 >  int getNOriented( void )    {return nOriented;}
48 >  int getNMembers ( void )    {return nMembers;}
49 >  int getStampID  ( void )    {return stampID;}
50 >
51 >  Atom**      getMyAtoms   ( void )    {return myAtoms;}
52 >  Bond**      getMyBonds   ( void )    {return myBonds;}
53 >  Bend**      getMyBends   ( void )    {return myBends;}
54 >  Torsion**   getMyTorsions( void )    {return myTorsions;}
55 >  vector<RigidBody*> getMyRigidBodies( void ) {return myRigidBodies;}
56 >  vector<StuntDouble*>& getIntegrableObjects(void) {return myIntegrableObjects;}
57    
58 <  void setStampID( int info ) {stampID = info;}
58 >  void setStampID( int info ) {stampID = info;}
59  
60    void calcForces( void );
61 +  void atoms2rigidBodies( void );
62    double getPotential( void );
63    
64 +  void printMe( void );
65  
66 +  void getCOM( double COM[3] );
67 +  void moveCOM( double delta[3] );
68 +  double getCOMvel( double COMvel[3] );
69 +  
70 +  double getTotalMass();
71 +
72   private:
73  
74    int stampID;   // the ID in the BASS component stamp array
# Line 61 | Line 76 | class Molecule{ (public)
76    int nBonds;    // ... .. ..  . .bonds .. .. . . . .
77    int nBends;    // . . . . .. . .bends . . . . .. .
78    int nTorsions; // .. . . .. . . torsions . . .. . .
79 +  int nRigidBodies; // .. . . .. .rigid bodies . . .. . .
80    int nOriented; // .. . . . .. . oriented atoms . . .
81    int nMembers;  // .. . . . . . .atoms (legacy code) . . .
66 –  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;
89    Torsion** myTorsions;
90 <  Exclude** myExcludes; // array of the excluded pairs of long range forces
91 <  
90 >  vector<RigidBody*>   myRigidBodies;
91 >  vector<StuntDouble*> myIntegrableObjects;
92 >
93   };
94  
95   #endif

Diff Legend

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