schrodinger.application.jaguar.gui.tabs.irc_tab module¶
- class schrodinger.application.jaguar.gui.tabs.irc_tab.IrcTab(parent, input_selector=None)¶
Bases:
schrodinger.application.jaguar.gui.tabs.multi_structure_tab.MultiStructureTab- NAME = 'IRC'¶
- HELP_TOPIC = 'JAGUAR_TOPIC_IRC_FOLDER'¶
- UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.multi_structures_ui' from '/scr/buildbot/savedbuilds/2024-4/NB/build-117/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/savedbuilds/2024-4/NB/build-117/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.
- directionChanged()¶
Respond to the direction combo box selection changing
- 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
- onLoadClicked()¶
Load the entries into the structure combos
- 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