Statistiques
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dockonsurf / modules @ 587dca22

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 9,14 ko
clustering.py 8,59 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 2,98 ko
screening.py 43,79 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
587dca22 11/09/2020 19:25 Carles Marti

Added log register to output the normal vector to the surface at the given site when calculated with asann. Added TODOs
9dcee788 11/09/2020 18:16 Carles Marti

Implemented automatic detection of normal vector to the adsorption site with ASANN. (Amend)
d6da8693 11/09/2020 18:14 Carles Marti

Implemented automatic detection of normal vector to the adsorption site with ASANN.
70d3cf53 11/09/2020 10:32 Carles Marti

Corrected bug when comparing np.array with a list. Added TODO
b6b1b03e 11/09/2020 09:21 Carles Marti

Implemented new way to specify maximum jobs on running/pending status with only one keyword in the input. Reformat files.
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.

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