Package schrodinger :: Package application :: Package jaguar :: Package gui :: Module input_tab_widgets_pka :: Class InputEntriesModelPka

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Class InputEntriesModelPka

PyQt4.QtCore.QAbstractTableModel --+    
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 input_tab_widgets.InputEntriesModel --+
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                                      InputEntriesModelPka

The data model for the pKa selected entries table

Nested Classes

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COLUMN
Column constants for the pKa selected entries table

ROW_CLASS
A class for accessing data about a project table row and the associated structure

Instance Methods

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__init__(self, parent)

data(self, index, role=Qt.DisplayRole)

_pkaData(self, proj_row, role)
Return data for the pKa atom column

bool

setData(self, index, value, role=Qt.EditRole)
Set data for the specified index.

list

getStructures(self)
Get a list of all structures loaded into the table (i.e.

tuple

checkPkaAtoms(self)
Make sure that all structure have a valid pKa atom selected

addPkaMarkers(self, index, start_row, end_row)
Add pKa workspace atom markers for the specified rows

removePkaMarkers(self, index, start_row, end_row)
Remove the pKa workspace atom markers for the specified rows

Inherited from input_tab_widgets.InputEntriesModel: chargedStrucsPresent, checkBasisSets, clearRows, columnCount, entryIds, entryTitles, flags, getBasisForEid, getCommonBasis, headerData, perAtomBasisChanged, projectUpdated, reset, rowCount, setDefaultBasis, setPerAtomBasisModel, setSource, source, usingSelected, workspaceChanged

Inherited from input_tab_widgets.InputEntriesModel (private): _basisToolTipData, _displayAndSortData, _formattingData, _getBasis, _getDisplayBasis, _getPerAtomBasis, _hasValidBasis, _otherData, _perAtomToolTip, _singleBasisToolTip, _toolTipData, _updateCurTableRows, _updateProjData

Class Variables

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Inherited from input_tab_widgets.InputEntriesModel: ERROR_BACKGROUND_BRUSH, ERROR_POST, ERROR_PRE, basisChanged

Instance Variables

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PyQt4.QtCore.pyqtSignal set_pka_marker = QtCore.pyqtSignal(str, object)
A signal emitted when a new pKa atom should be marked in the workspace.

Inherited from input_tab_widgets.InputEntriesModel: show_tool_tip

Method Details

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init(self, parent)
(Constructor)

Overrides: input_tab_widgets.InputEntriesModel.__init__

data(self, index, role=Qt.DisplayRole)

Overrides: input_tab_widgets.InputEntriesModel.data

_pkaData(self, proj_row, role)

Return data for the pKa atom column

Parameters:

proj_row (ProjEntry) - The project row object to display data for
role (int) - The role to retrieve data for

setData(self, index, value, role=Qt.EditRole)

Set data for the specified index. The spin multiplicity tool tip will be shown if an invalid spin multiplicity is set, or if a charge is set that renders the spin multiplicity invalid. (The tool tip explains that the default spin multiplicity is being used because the user-specifed value is invalid.)

Parameters:

index - The index to modify
value - The value to set
role - The role to set data for. Must be Qt.EditRole or setting will fail.

Returns: bool

True if setting succeeded. False if it failed.

Overrides: input_tab_widgets.InputEntriesModel.setData

(inherited documentation)

getStructures(self)

Get a list of all structures loaded into the table (i.e. all structures selected in the project table) and the associated settings.

Returns: list: A list of ProjEntryTuple objects
Overrides: input_tab_widgets.InputEntriesModel.getStructures: (inherited documentation)

checkPkaAtoms(self)

Make sure that all structure have a valid pKa atom selected

Returns: tuple

A tuple of

A list of structures with invalid pKa atoms
A list of structures with no pKa atom

addPkaMarkers(self, index, start_row, end_row)

Add pKa workspace atom markers for the specified rows

Parameters:

index - Not used, but present for Qt compatability
start_row (int) - The first row to add a pKa marker to
end_row (int) - The last row to add a pKa marker to

removePkaMarkers(self, index, start_row, end_row)

Remove the pKa workspace atom markers for the specified rows

Parameters:

index - Not used, but present for Qt compatibility
start_row (int) - The first row to add a pKa marker to
end_row (int) - The last row to add a pKa marker to

Instance Variable Details

[hide private]

set_pka_marker

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:

The entry id of the structure to be marked (str)
The atom to be marked (schrodinger.structure._StructureAtom)

Type:: PyQt4.QtCore.pyqtSignal

Value:

QtCore.pyqtSignal(str, object)

Class InputEntriesModelPka

__init__(self, parent) (Constructor)

data(self, index, role=Qt.DisplayRole)

_pkaData(self, proj_row, role)

setData(self, index, value, role=Qt.EditRole)

getStructures(self)

checkPkaAtoms(self)

addPkaMarkers(self, index, start_row, end_row)

removePkaMarkers(self, index, start_row, end_row)

set_pka_marker

init(self, parent)
(Constructor)