Statistiques
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dockonsurf / modules @ e8bebcca

Nom Taille
__init__.py 0 octet
calculation.py 8,88 ko
clustering.py 8,59 ko
config_arg.py 449 octet
config_log.py 582 octet
dos_input.py 32,37 ko
formats.py 9,71 ko
isolated.py 6,87 ko
refinement.py 2,98 ko
screening.py 42,23 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
e8bebcca 10/09/2020 11:28 Carles Marti

Implemented the possibility to check adsorbate-surface overlap with both methods at the same time, height and sphere collision. Changed function order.
8b3d4772 10/09/2020 11:04 Carles Marti

Reformat file. inp_vars['relaunch_err'] is not retrieved as it's not implemented yet. Warning added when both collision height and collision threshold are turned False.
f98ba5b0 10/09/2020 11:02 Carles Marti

When retrieving the min_coll_height value, the check of the surf_norm_vect is done within the get_min_coll_height function. Removed deprecated get_screen_rmsd function.
eef995b8 10/09/2020 10:58 Carles Marti

collision_threshold can hold False value.
cea7af64 10/09/2020 10:57 Carles Marti

get_surf_norm_vect returns a normalized vector.
5f9f1400 10/09/2020 10:56 Carles Marti

check_expect_val accepts a custom message.
21209d96 09/09/2020 18:10 Carles Marti

Allow max_structures to take False value and assign infinity
c25aa299 09/09/2020 17:56 Carles Marti

Implemented the possibility to chose the surface H acceptors
5261a07f 09/09/2020 10:27 Carles Marti

Adapted error messages, reformat code for readability, removed TODO, refactor variables, updated docstrings.
bc703cab 09/09/2020 10:22 Carles Marti

Implemented Periodic Boundary Conditions.

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