| 94 |
|
void fillInteractionData(InteractionData &idat, int atom1, int atom2); |
| 95 |
|
void unpackInteractionData(InteractionData &idat, int atom1, int atom2); |
| 96 |
|
void fillSkipData(InteractionData &idat, int atom1, int atom2); |
| 97 |
+ |
void unpackSkipData(InteractionData &idat, int atom1, int atom2); |
| 98 |
|
|
| 99 |
|
private: |
| 100 |
|
void createGtypeCutoffMap(); |
| 101 |
|
|
| 102 |
|
int nLocal_; |
| 103 |
|
int nGroups_; |
| 103 |
– |
vector<int> identsLocal; |
| 104 |
|
vector<int> AtomLocalToGlobal; |
| 105 |
|
vector<int> cgLocalToGlobal; |
| 106 |
|
vector<RealType> groupCutoff; |
| 137 |
|
// work arrays for assembling potential energy |
| 138 |
|
vector<potVec> pot_row; |
| 139 |
|
vector<potVec> pot_col; |
| 140 |
– |
potVec pot_local; |
| 140 |
|
|
| 141 |
|
vector<int> identsRow; |
| 142 |
|
vector<int> identsCol; |