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dockonsurf / modules @ 5fb01677

Nom Taille
__init__.py 0 octet
calculation.py 5,01 ko
clustering.py 8,6 ko
config_arg.py 427 octet
config_log.py 532 octet
dos_input.py 26,58 ko
formats.py 6,22 ko
isolated.py 6,24 ko
refinement.py 38 octet
screening.py 15,35 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
5fb01677 25/06/2020 14:08 Carles Marti

Allow 'surf_norm_vect' to accept the shortcut values '-x' '-y' '-z' equivalent to [-1, 0, 0] [0, -1, 0] [0, 0, -1] respectively. Changed When min_coll_height is not False collision is checked only by checking the height of the atoms.
1b54d787 25/06/2020 13:50 Carles Marti

Enabled the creation of calculation subdirectories and files when carrying out a dry run (batch_q_sys = None)
af2bf62f 24/06/2020 12:36 Carles Marti

Read the number of conformers per magnitude from input file
3d56e566 24/06/2020 12:20 Carles Marti

Restructured 'get_surf_norm_vect' function to prevent recording an error to the log when 'x', 'y' or 'z' is passed as option value.
a7128ce1 24/06/2020 12:18 Carles Marti

Added TODO. Added comments for visually separating functions belonging to different sections inside code.
ed5531ef 24/06/2020 11:37 Carles Marti

Added 'euler' as default value for the ads_algo option in input.
a765b11c 24/06/2020 11:37 Carles Marti

Reordered the calling of functions.
8af49f6d 24/06/2020 11:34 Carles Marti

Moved cluster_magns from Isolated to Screening section
6430aa73 24/06/2020 09:17 Carles Marti

Added log register for reading coordinates
bb55f47c 24/06/2020 08:20 Carles Marti

Calculate the surface and molecule neighbors necessary for the collision check

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