schrodinger.application.jaguar.gui.tabs.solvation_tab module¶
- schrodinger.application.jaguar.gui.tabs.solvation_tab.different(value1, value2)¶
Return True if the given float values are different from each other (tiny differences are not considered).
- class schrodinger.application.jaguar.gui.tabs.solvation_tab.SolventTab(parent, input_selector=None)¶
Bases:
schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab
A base class for the Solvent tab (used in the pKa panel) and the standard Solvation tab.
- NAME = 'Solvent'¶
- HELP_TOPIC = 'JAGUAR_TOPIC_SOLVATION_FOLDER'¶
- class schrodinger.application.jaguar.gui.tabs.solvation_tab.SolventPkaTab(parent, input_selector=None)¶
Bases:
schrodinger.application.jaguar.gui.tabs.solvation_tab.SolventTab
The Solvent tab for the Pka panel.
- SOLVENTS = {'DMSO': 'dmso', 'Water': 'water'}¶
- UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.solvent_pka_tab_ui' from '/scr/buildbot/savedbuilds/2024-4/NB/build-117/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/solvent_pka_tab_ui.py'>,)¶
- setup()¶
Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
- 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.
- 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
- class schrodinger.application.jaguar.gui.tabs.solvation_tab.SolvationTab(parent, input_selector=None)¶
Bases:
schrodinger.application.jaguar.gui.tabs.solvation_tab.SolventTab
The Solvation tab, which includes solvent model and gas-phase reference energy
- NAME = 'Solvation'¶
- UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.solvent_tab_ui' from '/scr/buildbot/savedbuilds/2024-4/NB/build-117/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/solvent_tab_ui.py'>,)¶
- NO_SOLVENT_MODEL = 'None'¶
- PBF_MODEL = 'PBF'¶
- PCM_MODEL = 'PCM'¶
- SM6_MODEL = 'SM6'¶
- SM8_MODEL = 'SM8'¶
- SMD_MODEL = 'SMD'¶
- SOLVENT_MODELS = {'None': 0, 'PBF': 2, 'PCM': 7, 'SMD': 8}¶
- CPCM_PCM_MODEL = 'CPCM'¶
- COSMO_PCM_MODEL = 'COSMO'¶
- SSVPE_PCM_MODEL = 'SS(v)PE'¶
- PCM_MODELS = {'COSMO': 'cosmo', 'CPCM': 'cpcm', 'SS(v)PE': 'ssvpe'}¶
- BONDI_PCM_RADII = 'Bondi'¶
- UFF_PCM_RADII = 'UFF'¶
- KLAMT_PCM_RADII = 'Klamt'¶
- PCM_RADII = {'Bondi': 'bondi', 'Klamt': 'klamt', 'UFF': 'uff'}¶
- setup()¶
Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
- solventModelChanged()¶
Called when a new item is selected in the solvent model type menu.
- 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.
- 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
- class schrodinger.application.jaguar.gui.tabs.solvation_tab.SolvationTabNoOptimized(parent, input_selector=None)¶
Bases:
schrodinger.application.jaguar.gui.tabs.solvation_tab.SolvationTab
A solvation tab that doesn’t allow “Optimized gas-phase structure”.
- setup()¶
Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.