schrodinger.application.jaguar.gui.tabs.input_sub_tabs.basis_set module¶
- class schrodinger.application.jaguar.gui.tabs.input_sub_tabs.basis_set.BasisSetSubTab(parent=None)¶
Bases:
schrodinger.application.jaguar.gui.tabs.input_sub_tabs.base_sub_tab.BaseSubTab
An Input tab sub-tab for per-atom basis sets
See parent class for documentation on the class variables
- NAME = 'Per-Atom Basis'¶
- TABLE_MODEL_CLASS¶
alias of
schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetModel
- PROXY_MODEL_CLASS¶
alias of
schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetProxyModel
- UI_MODULE = <module 'schrodinger.application.jaguar.gui.ui.input_sub_tabs.basis_set_ui' from '/scr/buildbot/savedbuilds/2024-3/NB/build-133/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/input_sub_tabs/basis_set_ui.py'>¶
- setup()¶
Sub-tab-specific initialization. This function may be redefined in subclasses.
- atomPicked(ws_atom_num)¶
Respond to the user picking a workspace atom
- Parameters
ws_atom_num (int) – The atom number of the selected atom in the workspace structure
- getAtomNumsForEntry(eid: int) list[int] ¶
Retrieve the list of atom numbers corresponding to a given entry ID.
- Parameters
eid – The entry ID of the atom.
- Returns
A list of atom numbers present in the table for the given entry ID.
- activate()¶
Activate the sub-tab, e.g., check the picking check box.
- deactivate()¶
Deactivate the sub-tab, e.g., stop picking and/or uncheck the picking check box
- saveSettings(jag_input, eid)¶
Save sub-tab settings for the specified entry into the given Jaguar handle. This function should be redefined in subclasses.
- Parameters
jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar handle to save settings intoeid (string) – The entry id of the structure to save settings for
- loadSettings(jag_input, eid, title, struc)¶
Restore sub-tab settings from the Jaguar handle. This function should be redefined in subclasses. Note that existing settings for the given entry id should be cleared before the new settings are loaded.
- Parameters
jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar handle to load settings fromeid (string) – The entry id of the structure to load settings for
title (str) – The title of the structure
struc (
schrodinger.structure.Structure
) – The structure that settings are being loaded for. Primarily intended for looking up atom names.
- validate()¶
Make sure that the sub-tab settings will allow a job to be run successfully.
- Returns
If the validation passes, returns None. If the validation fails, returns a string that describes the error.
- Return type
str or NoneType
- perAtomBasisSetsPresent()¶
Have any per-atom basis sets been set?
- Returns
True if there are per-atom basis sets for any currently selected structures. False otherwise.
- Return type
bool