91 |
|
void addForceToAtomColumn(int atom2, Vector3d fg); |
92 |
|
|
93 |
|
// filling interaction blocks with pointers |
94 |
< |
InteractionData fillInteractionData(int atom1, int atom2); |
94 |
> |
void fillInteractionData(InteractionData idat, int atom1, int atom2); |
95 |
|
void unpackInteractionData(InteractionData idat, int atom1, int atom2); |
96 |
< |
InteractionData fillSkipData(int atom1, int atom2); |
96 |
> |
void fillSkipData(InteractionData idat, int atom1, int atom2); |
97 |
|
|
98 |
|
private: |
99 |
|
void createGtypeCutoffMap(); |
103 |
|
vector<int> identsLocal; |
104 |
|
vector<int> AtomLocalToGlobal; |
105 |
|
vector<int> cgLocalToGlobal; |
106 |
– |
vector<RealType> massFactorsLocal; |
106 |
|
vector<RealType> groupCutoff; |
107 |
|
vector<int> groupToGtype; |
108 |
|
|