Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module input_tab :: Class InputTabBase

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Class InputTabBase

         PyQt4.QtGui.QWidget --+    
                               |    
base_tab.ProvidesStructuresMixin --+
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         PyQt4.QtGui.QWidget --+   |
                               |   |
                base_tab.BaseTab --+
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                                  InputTabBase

A tab for specifying settings for the structures currently selected in the project table. Note that this class is not intended to be directly instantiated. Instead, the InputTab or InputTabPka classes should be used.

Nested Classes

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__metaclass__
A metaclass for the InputTabBase class.

schrodinger.application.jaguar.gui.input_tab_widgets. SelectedEntriesModel MODEL_CLASS
The class to use for the table model

schrodinger.application.jaguar.gui.input_tab_widgets. SelectedEntriesProxyModel PROXY_CLASS
The class to use for the table proxy model

schrodinger.application.jaguar.gui.input_tab_widgets. SelectedEntriesView VIEW_CLASS
The class to use for the table view

Instance Methods

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setup(self)
Perform tab specific initialization.

projectUpdated(self)
When the project is updated, update the selected entries table

workspaceChanged(self, what_changed)
Update the table whenever the workspace changes in case the user changed the charge of a molecule.

dict

getMmJagKeywords(self)
Get the symmetry-related mmjag keywords.

loadSettings(self, jag_input)
Restore tab settings from mmjag keywords.

_loadSymmetry(self, jag_input)
Update the panel based on the symmetry-related mmjag keywords

_loadChargeAndSpinMult(self, jag_input)
Load charge and spin multiplicity settings from mmjag keywords.

bool

_checkSingleStructure(self, setting_name)
Make sure that there is only a single structure loaded into the table and issue a warning if this isn't the case.

str or NoneType

validate(self)
Make sure that the tab settings will allow a job to be run successfully.

list

getStructures(self)
Get all structures loaded into the tab and their associated Jaguar settings

dict

_getKeywordsForStruc(self, cur_struc)
Get mmjag keywords for the specified structure

getNumStructures(self)

str or NoneType

getStructureTitleForJobname(self)
Get the structure title to be used in the job name.

reset(self)
Reset any structure specific settings in the table.

useFromComboChanged(self)
Respond to the user changing the structure source (from included to selected or vice versa).

usingSelected(self)
Return True if the tab is set to use selected entries.

Inherited from base_tab.BaseTab: __init__, activate, deactivate, error, getDefaultKeywords, loadPerAtomSettings, saveSettings, warning

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

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str NAME = "Input"
The name of the tab

tuple SYMM_ITEMS = "Use if present", "Off", "Abelian"
The data to display in the symmetry combo box

QtCore.pyqtSignal strucSourceChanged
A signal emitted when the structure source changes from included to selected or vice versa.

Inherited from base_tab.ProvidesStructuresMixin: MULTIPLE_STRUC_JOB_TITLE

Inherited from base_tab.BaseTab: HELP_TOPIC, UI_MODULES

Instance Variables

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Inherited from base_tab.BaseTab: input_selector, task_name, ui

Method Details

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setup(self)

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

Overrides: base_tab.BaseTab.setup: (inherited documentation)

workspaceChanged(self, what_changed)

Update the table whenever the workspace changes in case the user changed the charge of a molecule.

Parameters:

what_changed (str) - A flag indicating what changed in the workspace

getMmJagKeywords(self)

Get the symmetry-related mmjag keywords. All other keywords are per- structure

Returns: dict

All keywords that should be put into the mmjag handle

Raises:

schrodinger.application.jaguar.gui.utils.JaguarSettingError - If any settings are invalid.

Overrides: base_tab.BaseTab.getMmJagKeywords

loadSettings(self, jag_input)

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

Parameters:

jag_input - The Jaguar settings to base the tab settings on

Overrides: base_tab.BaseTab.loadSettings

(inherited documentation)

_loadSymmetry(self, jag_input)

Update the panel based on the symmetry-related mmjag keywords

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_loadChargeAndSpinMult(self, jag_input)

Load charge and spin multiplicity settings from mmjag keywords. If the relevant settings are at their defaults, then no changes will be made. If the relevant settings are not defaults, then there must be exactly one structure loaded into the table and the settings will be applied to this structure.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_checkSingleStructure(self, setting_name)

Make sure that there is only a single structure loaded into the table and issue a warning if this isn't the case.

Parameters:

setting_name (str) - The name of the setting that we're trying to load. This name is only used in the text of the warning.

Returns: bool

True if there is exactly one structure loaded into the table. False otherwise.

validate(self)

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns: str or NoneType: If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.
Overrides: base_tab.BaseTab.validate: (inherited documentation)

getStructures(self)

Get all structures loaded into the tab and their associated Jaguar settings

Returns: list

A list of tuples. Each tuple represents a single structure and contains:

A schrodinger.structure.Structure object containing the structure itself
A dictionary of keywords specific to the structure

_getKeywordsForStruc(self, cur_struc)

Get mmjag keywords for the specified structure

Parameters:

cur_struc (schrodinger.application.jaguar.gui.input_tab_widgets. ProjEntryTuple) - Data about the current structure

Returns: dict

A dictionary of Jaguar keywords

getStructureTitleForJobname(self)

Get the structure title to be used in the job name. If the tab includes multiple structures, then MULTIPLE_STRUC_JOB_TITLE should be returned. If no structures have been specified yet, then None should be returned.

Returns: str or NoneType: The structure title
Overrides: base_tab.ProvidesStructuresMixin.getStructureTitleForJobname: (inherited documentation)

reset(self)

Reset any structure specific settings in the table. (The non-struture specific settings will be reset via loadSettings())

Overrides: base_tab.BaseTab.reset

usingSelected(self)

Return True if the tab is set to use selected entries. False if the tab is set to use included entries.