| 67 |
|
void collectData(); |
| 68 |
|
|
| 69 |
|
// neighbor list routines |
| 70 |
< |
void buildNeighborList(vector<pair<int, int> >& neighborList); |
| 70 |
> |
void buildNeighborList(vector<int>& neighborList, vector<int>& point); |
| 71 |
|
|
| 72 |
|
// group bookkeeping |
| 73 |
– |
void getGroupCutoffs(int &cg1, int &cg2, RealType &rcut, RealType &rcutsq, RealType &rlistsq); |
| 73 |
|
Vector3d& getGroupVelocityColumn(int cg2); |
| 74 |
|
|
| 75 |
|
// Group->atom bookkeeping |
| 81 |
|
RealType& getMassFactorColumn(int atom2); |
| 82 |
|
|
| 83 |
|
// spatial data |
| 84 |
< |
Vector3d getIntergroupVector(int cg1, int cg2); |
| 85 |
< |
Vector3d getInteratomicVector(int atom1, int atom2); |
| 84 |
> |
inline Vector3d getIntergroupVector(int cg1, int cg2); |
| 85 |
> |
inline Vector3d getInteratomicVector(int atom1, int atom2); |
| 86 |
|
|
| 87 |
|
// atom bookkeeping |
| 88 |
|
int& getNAtomsInRow(); |
| 95 |
|
Vector3d& getAtomVelocityColumn(int atom2); |
| 96 |
|
|
| 97 |
|
// filling interaction blocks with pointers |
| 98 |
< |
void fillInteractionData(InteractionData &idat, int atom1, int atom2); |
| 98 |
> |
void fillInteractionData(InteractionData &idat, int atom1, int atom2, bool newAtom1 = true); |
| 99 |
|
void unpackInteractionData(InteractionData &idat, int atom1, int atom2); |
| 100 |
|
|
| 101 |
< |
private: |
| 103 |
< |
void createGtypeCutoffMap(); |
| 104 |
< |
|
| 101 |
> |
private: |
| 102 |
|
int nLocal_; |
| 103 |
|
int nGroups_; |
| 104 |
|
vector<int> AtomLocalToGlobal; |
| 161 |
|
vector<int> cgColToGlobal; |
| 162 |
|
|
| 163 |
|
private: |
| 167 |
– |
vector<RealType> groupCutoffRow; |
| 168 |
– |
vector<RealType> groupCutoffCol; |
| 169 |
– |
vector<int> groupColToGtype; |
| 170 |
– |
vector<int> groupRowToGtype; |
| 171 |
– |
|
| 164 |
|
vector<vector<int> > cellListRow_; |
| 165 |
|
vector<vector<int> > cellListCol_; |
| 166 |
|
|
