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/2024-4/NB/build-117/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 into

• eid (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 from

• eid (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