91 |
|
void addForceToAtomColumn(int atom2, Vector3d fg); |
92 |
|
|
93 |
|
// filling interaction blocks with pointers |
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); |
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 |
|
|
98 |
|
private: |
99 |
|
void createGtypeCutoffMap(); |