| 94 |
|
void addForceToAtomRow(int atom1, Vector3d fg); |
| 95 |
|
void addForceToAtomColumn(int atom2, Vector3d fg); |
| 96 |
|
|
| 97 |
+ |
void addForceToAtomRowOMP(int atom1, Vector3d fg); |
| 98 |
+ |
void addForceToAtomColumnOMP(int atom2, Vector3d fg); |
| 99 |
+ |
|
| 100 |
|
// filling interaction blocks with pointers |
| 101 |
|
void fillInteractionData(InteractionData &idat, int atom1, int atom2); |
| 102 |
+ |
void fillInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2); |
| 103 |
|
void unpackInteractionData(InteractionData &idat, int atom1, int atom2); |
| 104 |
|
|
| 105 |
+ |
void unpackInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2); |
| 106 |
+ |
|
| 107 |
|
// memory reordering |
| 108 |
|
void reorderGroupCutoffs(vector<int> &order); |
| 109 |
|
void reorderPosition(vector<int> &order); |