Révision d68dd4ad
| b/modules/screening.py | ||
|---|---|---|
| 560 | 560 |
|
| 561 | 561 |
return slab_ads_list |
| 562 | 562 |
|
| 563 |
|
|
| 563 | 564 |
def internal_rotate(molecule, surf, ctr1_mol, ctr2_mol, ctr3_mol, ctr1_surf, |
| 564 | 565 |
ctr2_surf, bond_vector, bond_angle_target, |
| 565 | 566 |
dihedral_angle_target=None, mol_dihedral_angle_target=None): |
| ... | ... | |
| 959 | 960 |
surf_ctr1 = sites[s] |
| 960 | 961 |
surf_ctr2 = inp_vars["surf_ctrs2"][s] |
| 961 | 962 |
max_h = inp_vars["max_helic_angle"] |
| 962 |
surf_ads_list.extend(ads_chemcat(conf, surf, mol_ctr1,
|
|
| 963 |
mol_ctr2, mol_ctr3, |
|
| 964 |
surf_ctr1, surf_ctr2, |
|
| 965 |
num_pts, min_coll_height, |
|
| 966 |
coll_coeff, norm_vect, |
|
| 967 |
surf_nghbs, molec_nghbs, |
|
| 968 |
h_donor, h_acceptor, |
|
| 969 |
max_h)) |
|
| 963 |
surf_ads_list.extend(ads_internal(conf, surf, mol_ctr1,
|
|
| 964 |
mol_ctr2, mol_ctr3,
|
|
| 965 |
surf_ctr1, surf_ctr2,
|
|
| 966 |
num_pts, min_coll_height,
|
|
| 967 |
coll_coeff, norm_vect,
|
|
| 968 |
surf_nghbs, molec_nghbs,
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|
| 969 |
h_donor, h_acceptor,
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|
| 970 |
max_h))
|
|
| 970 | 971 |
return surf_ads_list |
| 971 | 972 |
|
| 972 | 973 |
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Formats disponibles : Unified diff