21 |
|
int nTorsions; // .. . . .. . . torsions . . .. . . |
22 |
|
int nRigidBodies; // .. .. .. . rigid bodies ... .. |
23 |
|
int nOriented; // .. . . . .. . oriented atoms . . . |
24 |
– |
int nCutoffGroups; |
24 |
|
|
25 |
|
Atom** myAtoms; // the array of atoms |
26 |
|
Bond** myBonds; // arrays of all the short range interactions |
72 |
|
return i != myCutoffGroups.end()? *i : NULL; |
73 |
|
} |
74 |
|
|
76 |
– |
bool belongToCutoffGroup(int index){ |
77 |
– |
return cutoffAtomSet.find(index) != cutoffAtomSet.end()? true: false; |
78 |
– |
} |
79 |
– |
|
75 |
|
int getNCutoffGroups() {return nCutoffGroups;} |
76 |
|
|
77 |
|
void setStampID( int info ) {stampID = info;} |
110 |
|
vector<RigidBody*> myRigidBodies; |
111 |
|
vector<StuntDouble*> myIntegrableObjects; |
112 |
|
vector<CutoffGroup*> myCutoffGroups; |
118 |
– |
set<int> cutoffAtomSet; //global index of atoms belonging to cutoff group |
113 |
|
|
114 |
|
|
115 |
|
}; |