Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module reaction_tab :: Class ReactionTab

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Class ReactionTab

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

Nested Classes

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Inherited from base_tab.ProvidesStructuresMixin: __metaclass__

Instance Methods

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setup(self)
Perform tab specific initialization.

_reactionParticipantStructChanged(self, participant, struct)
This is used to bubble up ReactionParticipantView structure changed signals.

_addParticipant(self, name, participant_list, layout)
This adds a new participant to the GUI, either as a reactant or product, which is determined based on the passed in list/layout

addReactant(self)

addProduct(self)

_removeParticipantSpecific(self, participant, participant_list, layout)
This does the actual work for removing a participant, be it in the reactants or products.

removeParticipant(self, participant)
This removes a participant from the GUI

participants(self)

tileParticipants(self)
This places all current participants in the workspace in tiles

workspaceChanged(self, change, pt)
This function is called when changes are made to the workspace.

projectClosed(self)
This function is called when the project is closed.

error(self, err)
Display an error dialog with the specified message

reset(self)
Reset the tab to its original state.

str or NoneType

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

str or NoneType

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

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

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

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str NAME = "Reaction"
The name of the tab

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

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

reactionParticipantAdded = QtCore.pyqtSignal(str)

reactionParticipantRemoved = QtCore.pyqtSignal(str)

reactionParticipantStructChanged = QtCore.pyqtSignal(str, stru...

Inherited from base_tab.ProvidesStructuresMixin: MULTIPLE_STRUC_JOB_TITLE

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)

_reactionParticipantStructChanged(self, participant, struct)

This is used to bubble up ReactionParticipantView structure changed signals.

Parameters:

participant (ReactionParticipant) - Participant with changed structure
struct (structure.Structure) - New structure for participant

_addParticipant(self, name, participant_list, layout)

This adds a new participant to the GUI, either as a reactant or product, which is determined based on the passed in list/layout

Parameters:

participant_list (list of ReactionParticipant instances) - reactants or products list
layout (QHBoxLayout) - reactants or products layout

_removeParticipantSpecific(self, participant, participant_list, layout)

This does the actual work for removing a participant, be it in the reactants or products.

Parameters:

participant (ReactionParticipant) - The participant to remove from the list/layout
participant_list (list of ReactionParticipant instances) - reactants or products list
layout (QHBoxLayout) - reactants or products layout

participants(self)

Decorators:

@property

workspaceChanged(self, change, pt)

This function is called when changes are made to the workspace.

Parameters:

change (str) - what changed in workspace
pt (schrodinger.project.Project) - currently active project table

projectClosed(self)

This function is called when the project is closed. In this case we reset tab since we don't know whether participants came from the project table or were imported from file.

error(self, err)

Display an error dialog with the specified message

Parameters:

msg - The message to include in the error dialog

Overrides: base_tab.BaseTab.error

(inherited documentation)

reset(self)

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

Overrides: base_tab.BaseTab.reset: (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)

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)

Class Variable Details

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reactionParticipantStructChanged

Value:

QtCore.pyqtSignal(str, structure.Structure)