schrodinger.application.jaguar.gui.tabs.irc_tab module¶

class schrodinger.application.jaguar.gui.tabs.irc_tab.IrcTab(parent, input_selector=None)¶

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.multi_structures_ui' from '/scr/buildbot/builds/core-suite-build/core-suite-build/build/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/multi_structures_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.irc_bottom_ui' from '/scr/buildbot/builds/core-suite-build/core-suite-build/build/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/irc_bottom_ui.py'>, (<class 'schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabNoInputSelector'>, 'molecule_sub_tab'))¶

DIRECTIONS = {'Downhill': 'downhill', 'Forward': 'forward', 'Forward/Reverse': 'both', 'Reverse': 'reverse'}¶

setup()¶: Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

validateStrucCombos() → str¶: Make sure that transition state structure is loaded

getDefaultKeywords()¶: Get the default keywords for this tab. Note that defaults that exist in mmjag should not be explicitly set here.

getMmJagKeywords()¶

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns:: All keywords that should be put into the mmjag handle
Return type:: dict
Raises:: schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.

loadEntriesIntoStrucCombos()¶: Load and select the structures in structure combos according to the given entry ids. Also insert special entries (–) in reactant and product combos.

strucComboSelectionChanged(struc_type: int)¶

Update the selections on the structure combos to avoid duplicate selection. Make sure the transition state combo selection is not empty.

Parameters:: struc_type – Type of the structure combo whose selection is changed

projectUpdated()¶: Update the entries in the structure combos on project updates.

loadSettings(jag_input)¶

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:: jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to base the tab settings on