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/2024-3/NB/build-133/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/2024-3/NB/build-133/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}

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.