Package schrodinger :: Package application :: Package matsci :: Module builderwidgets :: Class ItemRow

Class ItemRow

PyQt4.QtGui.QFrame --+    
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 ui.qt.swidgets.SFrame --+
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                        ItemRow

A row of control widgets for a ligand

Instance Methods

[hide private]

__init__(self, master, row_layout, item_type, unset_tip)
Create a ItemRow instance

reset(self)
Reset all widgets

str

getMolecularFormula(self)
Compute a molecular formula without the marker atoms

delete(self)
Delete this row

findAttachmentMarkers(self)
Find the atoms that mark attachment points.

setWaitCursor(self)
Change to a wait cursor - needed for the wait_cursor decorator

restoreCursor(self)
Change to a wait cursor - needed for the wait_cursor decorator

prepareStructureForMinimization(self)
Prepare the structure for minimization.

postTreatMinimizedStructure(self)
Perform any necessary actions on a just-minimized structure, perhaps undoing some of the prep done by prepareStructureForMinimization.

modifyMinimizer(self, mizer)
This method allows subclasses to customize the Minimizer in any way they see fit.

getStructure(self)
Get the structure that has been requested

removeFFProperties(self)
Remove any properties set on structure from force field minimization so that those properties don't propagate to any structure built from this structure.

setStructure(self)
Set the structure for this row.

fillStatusLabel(self)
Set the status label using the new structure

Method Details

[hide private]

init(self, master, row_layout, item_type, unset_tip)
(Constructor)

Create a ItemRow instance

Parameters:

master (schrodinger.ui.qt.appframework.AppFramework) - The parent panel for this row. Must have the following methods: deleteRow, setWaitCursor, restoreCursor
row_layout (QLayout) - The layout this ItemRow should add itself to
item_type (str) - A string describing the type of item this row is, such as "ligand" - this will be displayed to the user in labels and tooltips. Use the lowercase form of the word - it will be capitalized when necessary.
unset_tip (str) - The tooltip for the label when no structure has been set.

Overrides: ui.qt.swidgets.SFrame.__init__

getMolecularFormula(self)

Compute a molecular formula without the marker atoms

Returns: str: The Hill-type molecular formula (minus marker atoms)

findAttachmentMarkers(self)

Find the atoms that mark attachment points. The index of each marker atom is stored in self.markers in ascending order of Rx value.

prepareStructureForMinimization(self)

Prepare the structure for minimization. The default implementation just changes the marker atoms to H atoms.

postTreatMinimizedStructure(self)

Perform any necessary actions on a just-minimized structure, perhaps undoing some of the prep done by prepareStructureForMinimization. The default changes the marker atoms back to TEMP_ELEMENT atoms.

modifyMinimizer(self, mizer)

This method allows subclasses to customize the Minimizer in any way they see fit. The structure has already been set for the Minimizer and is a temporary copy of self.structure.