Package schrodinger :: Package application :: Package jaguar :: Package gui :: Module input_tab_widgets :: Class InputEntriesModel

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Class InputEntriesModel

PyQt4.QtCore.QAbstractTableModel --+
                                   |
                                  InputEntriesModel

The data model for the input entries table

Nested Classes

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COLUMN
Column constants for the 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)

setPerAtomBasisModel(self, per_atom_basis_model)
Connect this model to the per-atom basis set model from the Basis Set sub-tab.

perAtomBasisChanged(self, eid)
Respond to the user changing a per-atom basis set for the specified entry ID.

projectUpdated(self)
Update the table when the project is updated

workspaceChanged(self, what_changed)
If the workspace changed, update data in case the user changed the charge of a molecule.

_updateCurTableRows(self, proj)
Update self.cur_table_rows so it reflects the currently selected or included project rows and inform the view of the changes.

_updateProjData(self, proj)
Update the data in self.all_rows for all selected rows and inform the view of the changes.

clearRows(self)
Clear all row data

rowCount(self, parent=None)

columnCount(self, parent=None)

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

_displayAndSortData(self, col, proj_row, role)
Return data for the display or sort role

_formattingData(self, col, proj_row, role)
Return data for the font or foreground role

str or NoneType

_toolTipData(self, col, proj_row, role)
Return data for the tool tip role

str

_basisToolTipData(self, proj_row)
Return data for the basis column tool tip

str

_singleBasisToolTip(self, proj_row)
Return the basis column tool tip for a structure without per-atom basis sets

str

_perAtomToolTip(self, proj_row, per_atom)
Return the basis column tool tip for a structure with per-atom basis sets

_otherData(self, col, proj_row, role)
Return data for the background or custom roles

Basis

_getBasis(self, proj_row)
Get the basis for the specified row

Basis or str

_getDisplayBasis(self, proj_row, per_atom_name="Custom")
Get the basis set for the specified row.

dict or NoneType

_getPerAtomBasis(self, proj_row, name=False)
Get the per-atom basis for the specified row

bool

_hasValidBasis(self, proj_row)
Does the specified row have a valid basis set?

headerData(self, section, orientation, role=Qt.DisplayRole)

flags(self, index)

bool

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

list

checkBasisSets(self)
Make sure that all structure have a valid basis set selected

setDefaultBasis(self, basis)
Set the default basis set

list

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

reset(self)
Reset all charge, spin multiplicity, and basis settings

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

entryTitles(self)
Get a dictionary of {entry id: entry title} for all selected entries

entryIds(self)
Get a set of entry ids for all selected entries

Basis or str

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

setSource(self, source)
Specify the row source, i.e., included entries or selected entries

UseFrom

source(self)
Return the row source, i.e., included entries or selected entries

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

Class Variables

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PyQt4.QtGui.QBrush ERROR_BACKGROUND_BRUSH = QtGui.QBrush(Qt.red)
The brush used to paint the background of cells containing invalid data

basisChanged = QtCore.pyqtSignal()

ERROR_PRE = "<span style='color:red'>"

ERROR_POST = "</span>"

Instance Variables

[hide private]

PyQt4.QtCore.pyqtSignal show_tool_tip = QtCore.pyqtSignal(QtCore.QModelIndex)
A signal indicating that the tool tip for the specified cell should explicitly be shown.

Method Details

[hide private]

setPerAtomBasisModel(self, per_atom_basis_model)

Connect this model to the per-atom basis set model from the Basis Set sub-tab.

Parameters:

per_atom_basis_model (schrodinger.application.jaguar.gui.tabs. sub_tab_widgets.basis_set_widgets.BasisSetModel) - The per-atom basis set model

perAtomBasisChanged(self, eid)

Respond to the user changing a per-atom basis set for the specified entry ID. A per-atom basis set change could change the validity of the current basis set for the structure, so we emit dataChanged. This triggers the view to re-color the background of the cell.

Parameters:

eid (str) - The entry ID

workspaceChanged(self, what_changed)

If the workspace changed, update data in case the user changed the charge of a molecule.

Parameters:

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

Note: This function is called before the workspace changes have propagated to the project table. As such, we use a QTimer to wait until after the changes have propagated before updating.

_updateCurTableRows(self, proj)

Update self.cur_table_rows so it reflects the currently selected or included project rows and inform the view of the changes.

Parameters:

proj (schrodinger.project.Project) - The current maestro project

Note: At the end of this function, self.cur_table_rows will be equal to [self.all_rows[row.entry_id] for row in proj.selected_rows] (or proj.included_rows). This function updates self.cur_table_rows such that the view is aware of which individual rows are being added and deleted by using beginInsertRow()/endInsertRow() and beginRemoveRow()/endRemoveRow(). This allows the view to properly update its current selection, current selected index, etc. If this function were implemented using beginResetModel()/endResetModel(), the table view would lose its selection and scroll back to the upper-left corner every time the user included/selected a new structure.

_updateProjData(self, proj)

Update the data in self.all_rows for all selected rows and inform the view of the changes.

Parameters:

proj (schrodinger.project.Project) - The current maestro project

_displayAndSortData(self, col, proj_row, role)

Return data for the display or sort role

Parameters:

col (int) - The column to display data for
proj_row (ProjEntry) - The project row object to display data for
role (int) - The role to display data for. Must be Qt.DisplayRole or SORT_ROLE.

_formattingData(self, col, proj_row, role)

Return data for the font or foreground role

Parameters:

col (int) - The column to display data for
proj_row (ProjEntry) - The project row object to display data for
role (int) - The role to display data for. Must be Qt.FontRole or Qt.ForegroundRole.

_toolTipData(self, col, proj_row, role)

Return data for the tool tip role

Parameters:

col (int) - The column to display data for
proj_row (ProjEntry) - The project row object to display data for
role (int) - The role to display data for. Must be Qt.ToolTipRole. (Note that this argument is ignored, but is present for consistency with the other data functions.)

Returns: str or NoneType

If a tool tip is to be displayed, return the tool tip data. Otherwise, return None.

_basisToolTipData(self, proj_row)

Return data for the basis column tool tip

Parameters:

proj_row (ProjEntry) - The project row object

Returns: str

The tool tip text

_singleBasisToolTip(self, proj_row)

Return the basis column tool tip for a structure without per-atom basis sets

Parameters:

proj_row (ProjEntry) - The project row object

Returns: str

The tool tip text

_perAtomToolTip(self, proj_row, per_atom)

Return the basis column tool tip for a structure with per-atom basis sets

Parameters:

proj_row (ProjEntry) - The project row object
per_atom (dict) - The per-atom basis sets

Returns: str

The tool tip text

_otherData(self, col, proj_row, role)

Return data for the background or custom roles

Parameters:

col (int) - The column to display data for
proj_row (ProjEntry) - The project row object to display data for
role (int) - The role to display data for. Must be Qt.BackgroundRole or a custom role (i.e. >= Qt.UserRole).

_getBasis(self, proj_row)

Get the basis for the specified row

Parameters:

proj_row (ProjEntry) - The project row object to get the basis for

Returns: Basis

The basis for the specified row

_getDisplayBasis(self, proj_row, per_atom_name="Custom")

Get the basis set for the specified row. If there are per-atom basis sets for the specified row, return per_atom_name instead.

Parameters:

proj_row (ProjEntry) - The project row object to get the basis for
per_atom_name (str) - The basis set name to return if there are per-atom basis sets

Returns: Basis or str

The basis for the specified row or "Custom"

_getPerAtomBasis(self, proj_row, name=False)

Get the per-atom basis for the specified row

Parameters:

proj_row (ProjEntry) - The project row object
name (bool) - If True, the return dictionary keys will be atom names. If False, the keys will be atom numbers.

Returns: dict or NoneType

The per-atom basis sets for the specified row, or None if no per-atom basis set model has been specified

_hasValidBasis(self, proj_row)

Does the specified row have a valid basis set?

Parameters:

proj_row (ProjEntry) - The project row object to check the basis for

Returns: bool

True if the basis for the specified row if valid. False otherwise.

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 (PyQt4.QtCore.QModelIndex) - The index to modify
value - The value to set
role (int) - The role to set data for. Must be Qt.EditRole or setting will fail.

Returns: bool

True if setting succeeded. False if it failed.

checkBasisSets(self)

Make sure that all structure have a valid basis set selected

Returns: list: A list of structures with invalid basis sets

setDefaultBasis(self, basis)

Set the default basis set

Parameters:

basis (str) - The default basis set

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

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

Note: The basis set returned here is not guaranteed to be the default basis set. The user may have specified identical per-structure basis sets for all structures.

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

setSource(self, source)

Specify the row source, i.e., included entries or selected entries

Parameters:

source (UseFrom) - The row source

source(self)

Return the row source, i.e., included entries or selected entries

Returns: UseFrom: The row source

usingSelected(self)

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

Instance Variable Details

[hide private]

show_tool_tip

A signal indicating that the tool tip for the specified cell should explicitly be shown. This is used to notify the user when an invalid spin multiplicity has been entered. (Note that this signal has nothing to do with tool tips being shown when the user hovers over a cell.) This signal is emitted with the index of the cell to display the tool tip for.

Type:: PyQt4.QtCore.pyqtSignal

Value:

QtCore.pyqtSignal(QtCore.QModelIndex)