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

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Class InputTab

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

An input tab that allows the user to specify basis sets.

Nested Classes

[hide private]

Inherited from InputTabBase: MODEL_CLASS, PROXY_CLASS, VIEW_CLASS, __metaclass__

Instance Methods

[hide private]

setup(self)
Perform tab specific initialization.

_checkNewBasis(self)
When the user enters a new default basis set, check to see if it's acceptable.

dict

getDefaultKeywords(self)
The mmjag default basis set is "", which would cause a warning, so we set the default basis.

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

_loadBasis(self, jag_input)
Load the default basis from the mmjag keywords

str

getBasis(self, mixed_name="Mixed")
Get the currently selected basis.

dict

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

str or NoneType

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

str or NoneType

getCommonBasis(self)
If all structures use the same basis set, return the basis set name.

bool

chargedStrucsPresent(self)
Determine if the user has specified any molecular charges

Basis or str

getBasisForEid(self, eid, per_atom_name)
Get the basis set for the specified entry id.

Inherited from InputTabBase: getMmJagKeywords, getNumStructures, getStructureTitleForJobname, getStructures, projectUpdated, reset, useFromComboChanged, usingSelected, workspaceChanged

Inherited from InputTabBase (private): _checkSingleStructure, _loadChargeAndSpinMult, _loadSymmetry

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

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

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str HELP_TOPIC = "JAGUAR_INPUT_TAB"
The help topic for the tab

tuple UI_MODULES = ui.input_top_ui, ui.input_std_bottom_ui
A tuple of ui modules defining the tab widgets.

Inherited from base_tab.ProvidesBasisMixin: basis_changed

Inherited from InputTabBase: NAME, SYMM_ITEMS, strucSourceChanged

Inherited from base_tab.ProvidesStructuresMixin: MULTIPLE_STRUC_JOB_TITLE

Instance Variables

[hide private]

Inherited from base_tab.BaseTab: input_selector, task_name, ui

Method Details

[hide private]

setup(self)

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

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

_checkNewBasis(self)

When the user enters a new default basis set, check to see if it's acceptable. If it is, update self._acceptable_basis and emit basis_changed.

getDefaultKeywords(self)

The mmjag default basis set is "", which would cause a warning, so we set the default basis.

Returns: dict: A keyword dictionary with the default basis set
Overrides: base_tab.BaseTab.getDefaultKeywords

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)

_loadBasis(self, jag_input)

Load the default basis from the mmjag keywords

Parameters:

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

getBasis(self, mixed_name="Mixed")

Get the currently selected basis. If more than one basis set is specified, mixed_name will be returned. If the tab does not allow for specifying multiple basis sets, then this argument may be ignored.

Parameters:

mixed_name - The name to return if more than one basis set is specified

Returns: str

The currently selected basis

Overrides: base_tab.ProvidesBasisMixin.getBasis

(inherited documentation)

_getKeywordsForStruc(self, cur_struc)

Get mmjag keywords for the specified structure

Parameters:

cur_struc - Data about the current structure

Returns: dict

A dictionary of Jaguar keywords

Overrides: InputTabBase._getKeywordsForStruc

(inherited documentation)

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)

getCommonBasis(self)

If all structures use the same basis set, return the basis set name. Otherwise, return None.

Returns: str or NoneType: The basis set name or None

chargedStrucsPresent(self)

Determine if the user has specified any molecular charges

Returns: bool: True if the user has specified a molecular charge for any molecule. False otherwise.

getBasisForEid(self, eid, per_atom_name)

Get the basis set for the specified entry id. If there are per-atom basis sets specified for the structure, the per_atom_name will be returned.

Parameters:

eid (str) - The entry id
per_atom_name (str) - The name to return if per-atom basis sets are specified

Returns: Basis or str

The basis set name, or per_atom_name if per-atom basis sets are specified