27 |
|
//calc rCut and rList |
28 |
|
|
29 |
|
entry_plug->rCut = 2.5 * bigSigma; |
30 |
< |
if(entry_plug->rCut > (entry_plug->box_x / 2.0)) |
31 |
< |
entry_plug->rCut = entry_plug->box_x / 2.0; |
32 |
< |
if(entry_plug->rCut > (entry_plug->box_y / 2.0)) |
33 |
< |
entry_plug->rCut = entry_plug->box_y / 2.0; |
34 |
< |
if(entry_plug->rCut > (entry_plug->box_z / 2.0)) |
35 |
< |
entry_plug->rCut = entry_plug->box_z / 2.0; |
30 |
> |
if(entry_plug->rCut > (entry_plug->boxLx / 2.0)) |
31 |
> |
entry_plug->rCut = entry_plug->boxLx / 2.0; |
32 |
> |
if(entry_plug->rCut > (entry_plug->boxLy / 2.0)) |
33 |
> |
entry_plug->rCut = entry_plug->boxLy / 2.0; |
34 |
> |
if(entry_plug->rCut > (entry_plug->boxLz / 2.0)) |
35 |
> |
entry_plug->rCut = entry_plug->boxLz / 2.0; |
36 |
|
|
37 |
|
entry_plug->rList = entry_plug->rCut + 1.0; |
38 |
|
|