Révision cf980c86 modules/screening.py
| b/modules/screening.py | ||
|---|---|---|
| 311 | 311 |
from copy import deepcopy |
| 312 | 312 |
from ase.neighborlist import natural_cutoffs, neighbor_list |
| 313 | 313 |
|
| 314 |
normal = 0 |
|
| 315 |
for i, coord in enumerate(vect): |
|
| 316 |
if coord == 0: |
|
| 317 |
continue |
|
| 318 |
normal = i |
|
| 319 |
if vect[normal] > 0: |
|
| 320 |
surf_height = max(slab_molec[:slab_num_atoms].positions[:, normal]) |
|
| 321 |
else: |
|
| 322 |
surf_height = min(slab_molec[:slab_num_atoms].positions[:, normal]) |
|
| 323 |
|
|
| 314 | 324 |
# Check structure overlap by height |
| 315 | 325 |
if min_height is not False: |
| 316 | 326 |
cart_axes = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0], |
| ... | ... | |
| 327 | 337 |
for i, coord in enumerate(vect): |
| 328 | 338 |
if coord == 0: |
| 329 | 339 |
continue |
| 330 |
if atom.position[i] * coord < min_height * coord:
|
|
| 340 |
if (atom.position[i] - surf_height) * coord < min_height:
|
|
| 331 | 341 |
return True |
| 332 | 342 |
|
| 333 | 343 |
# Check structure overlap by sphere collision |
Formats disponibles : Unified diff