Statistiques
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dockonsurf / modules @ 39df9c43

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 9,14 ko
clustering.py 8,73 ko
config_arg.py 449 octet
config_log.py 582 octet
dos_input.py 32,66 ko
formats.py 9,78 ko
isolated.py 6,87 ko
refinement.py 3,25 ko
screening.py 47,68 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
39df9c43 17/09/2020 13:46 Carles Marti

corrected bug: wrong assignement of norm_vect when set to 'auto'.
6d1bd296 17/09/2020 10:37 Carles Marti

corrected bug: wrong import statement.
d26885d3 17/09/2020 10:15 Carles Marti

corrected bug: wrong import statement.
f6431316 17/09/2020 10:14 Carles Marti

Catch AffinityPropagation warning and include it in the DockOnSurf logger.
0558b8f3 17/09/2020 09:05 Carles Marti

Raise FileNotFoundError when no calculations finished normally.
f02e613b 16/09/2020 18:03 Carles Marti

Removed warning when dealing with non-3D molecules.
e5faf87a 16/09/2020 14:08 Carles Marti

In align_molec, when the alignment center is at the baricenter of its neighbors, it uses the perpendicular vector to the nearest neighbor as target vector to align.
f16ebc80 16/09/2020 14:05 Carles Marti

Made the deletion of dummy atom more robust
4918e2ad 15/09/2020 18:38 Carles Marti

When sampling over euler angles, prealign molecules so that the neighbors to the adsorption point face the opposite direction to the surface.
d8110aeb 14/09/2020 11:06 Carles Marti

Added log message to print the number of structures selected at the refinement step.

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