| 88 |
|
atomInfo->pos[0] = pos[0]; |
| 89 |
|
atomInfo->pos[1] = pos[1]; |
| 90 |
|
atomInfo->pos[2] = pos[2]; |
| 91 |
< |
atomInfo->dipole[0] = newVec[0]; |
| 92 |
< |
atomInfo->dipole[1] = newVec[1]; |
| 93 |
< |
atomInfo->dipole[2] = newVec[2]; |
| 91 |
> |
atomInfo->vec[0] = newVec[0]; |
| 92 |
> |
atomInfo->vec[1] = newVec[1]; |
| 93 |
> |
atomInfo->vec[2] = newVec[2]; |
| 94 |
|
|
| 95 |
|
atomData->addAtomInfo(atomInfo); |
| 96 |
|
|
| 155 |
|
atomInfo->pos[0] = pos[0]; |
| 156 |
|
atomInfo->pos[1] = pos[1]; |
| 157 |
|
atomInfo->pos[2] = pos[2]; |
| 158 |
< |
atomInfo->dipole[0] = 0; |
| 159 |
< |
atomInfo->dipole[1] = 0; |
| 160 |
< |
atomInfo->dipole[2] = 0; |
| 158 |
> |
atomInfo->vec[0] = 0; |
| 159 |
> |
atomInfo->vec[1] = 0; |
| 160 |
> |
atomInfo->vec[2] = 0; |
| 161 |
|
|
| 162 |
|
atomData = new AtomData; |
| 163 |
|
atomData->setID("ATOMDATA"); |