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root/group/trunk/OOPSE/libmdtools/Molecule.hpp
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Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 1157 by tim, Tue May 11 20:33:41 2004 UTC vs.
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC

# Line 9 | Line 9
9   #include "MoleculeStamp.hpp"
10   #include "RigidBody.hpp"
11   #include "CutoffGroup.hpp"
12 + #include "ConstraintPair.hpp"
13  
14   using namespace std;
15  
# Line 21 | Line 22 | typedef struct{
22    int nTorsions; // .. . . .. . . torsions . . .. . .
23    int nRigidBodies; // .. .. .. . rigid bodies ... ..
24    int nOriented; // .. . . . .. . oriented atoms . . .
24 –  int nCutoffGroups;
25    
26    Atom** myAtoms;      // the array of atoms
27    Bond** myBonds;      // arrays of all the short range interactions
# Line 30 | Line 30 | typedef struct{
30    vector<RigidBody*>   myRigidBodies;
31    vector<StuntDouble*> myIntegrableObjects;
32    vector<CutoffGroup*> myCutoffGroups;
33 +  vector<ConstraintPair*> myConstraintPairs;
34   } molInit;
35  
36   class Molecule{
# Line 63 | Line 64 | class Molecule{ (public)
64    vector<RigidBody*> getMyRigidBodies( void ) {return myRigidBodies;}
65    vector<StuntDouble*>& getIntegrableObjects(void) {return myIntegrableObjects;}
66  
67 +  //beginCutoffGroup return the first group and initialize the iterator
68    CutoffGroup* beginCutoffGroup(vector<CutoffGroup*>::iterator& i){
69      i = myCutoffGroups.begin();
70      return i != myCutoffGroups.end()? *i : NULL;
71    }
72  
73 +  //nextCutoffGroup return next cutoff group based on the iterator
74    CutoffGroup* nextCutoffGroup(vector<CutoffGroup*>::iterator& i){
75      i++;
76      return i != myCutoffGroups.end()? *i : NULL;
77    }
78  
76 –  bool belongToCutoffGroup(int index){
77 –    return cutoffAtomSet.find(index) != cutoffAtomSet.end()? true: false;
78 –  }
79 –
79    int getNCutoffGroups() {return nCutoffGroups;}
80 +
81 +  int getNConstrains() {return myConstraintPairs.size();}
82 +  vector<ConstraintPair*>& getConstraintPairs() {return myConstraintPairs;}
83    
84 +  
85    void setStampID( int info ) {stampID = info;}
86  
87    void calcForces( void );
# Line 115 | Line 118 | class Molecule{ (public)
118    vector<RigidBody*>   myRigidBodies;
119    vector<StuntDouble*> myIntegrableObjects;
120    vector<CutoffGroup*> myCutoffGroups;
121 <  set<int> cutoffAtomSet;  //global index of atoms belonging to cutoff group
121 >  vector<ConstraintPair*> myConstraintPairs;
122  
120 –
123   };
124  
125   #endif

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