schrodinger.application.jaguar.gui.input_tab_widgets module¶

class schrodinger.application.jaguar.gui.input_tab_widgets.Basis¶

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.Basis

Class for representing a basis set. The basis set name, polarization (i.e. *’s), and diffuse (i.e. +’s) are stored separately.

classmethod fromText(text)¶

Create a Basis object from a string

Parameters:	text (str) – The full basis set name including *’s and +’s

class schrodinger.application.jaguar.gui.input_tab_widgets.BasisSetDelegate(parent)¶

Bases: schrodinger.ui.qt.pop_up_widgets.PopUpDelegate

A delegate for selecting a basis set using a BasisSelectorLineEdit. Additionally, Ctrl+Enter will cause the current value to be committed to all selected rows.

setEditorData(editor, index)¶

class schrodinger.application.jaguar.gui.input_tab_widgets.BlankableSpinBox(parent, default=0)¶

Bases: PyQt5.QtWidgets.QSpinBox

A spin box that allows the empty string as an acceptable value

stepBy(steps)¶

Increment the value of the spin box by the specified amount. If the spin box contains “” before incrementing, load the default value.

Parameters:	steps (int) – The value to increment the spin box by

stepEnabled()¶

Report on whether stepping up and down is allowed. When the spin box is blank, the user can step both up and down. The user cannot step down to the minimum, since that is a sentinel value.

Returns:	A flag indicating whether stepping is allowed
Return type:	int

textFromValue(value)¶

Convert the specified integer to text. -100 is converted to “”.

Parameters:	value (int) – The integer to convert
Returns:	The converted integer
Return type:	str

validate(input_text, pos)¶

Is the provided input acceptable? The blank string is considered acceptable.

See PyQt documentation for argument and return value documentation.

value()¶

Return the current value in the spin box. If the spin box is blank, None is returned.

Returns:	The current value in the spin box
Return type:	int or NoneType

valueFromText(text)¶

Convert the specified text to an integer. “” is converted to -100.

Parameters:	text (str) – The text to convert
Returns:	The converted text
Return type:	`PyQt5.QtCore.QInt`

class schrodinger.application.jaguar.gui.input_tab_widgets.BlankableSpinBoxDelegate¶

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.CommitMultipleDelegate

A spin box delegate. If the spin box is committed while it is blank, model.setData will be called with a value of None.

createEditor(parent, option, index)¶

setEditorData(editor, index)¶

setModelData(editor, model, index)¶

class schrodinger.application.jaguar.gui.input_tab_widgets.CommitMultipleDelegate¶

Bases: PyQt5.QtWidgets.QStyledItemDelegate

A delegate where Ctrl+Enter will cause the value to be committed to all selected rows. Note that the editor must have an index attribute containing the index being edited. (This index is needed for view.commitDataToSelected(). Qt itself uses QAbstractItemViewPrivate.indexForEditor() to retrieve the index. We don’t have access to the QAbstractItemViewPrivate class, though, so we have store the index in the editor instead.)

Variables:	commitDataToSelected (`PyQt5.QtCore.pyqtSignal`) – Commit the data from the current editor to all selected cells. This signal is emitted with the editor, the current index, and the delegate.

commitDataToSelected¶

eventFilter(editor, event)¶: Handle Ctrl+Enter

class schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesColumns¶

Bases: object

Column constants for the selected entries table

BASIS = 5¶

CHARGE = 3¶

HEADERS = ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.', 'Basis Set']¶

ID = 0¶

INCLUSION = 1¶

NUM_COLS = 6¶

SPIN_MULT = 4¶

TITLE = 2¶

class schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesModel(parent)¶

Bases: PyQt5.QtCore.QAbstractTableModel

The data model for the input entries table

Variables:

ERROR_BACKGROUND_BRUSH (PyQt5.QtGui.QBrush) – The brush used to paint the background of cells containing invalid data
show_tool_tip (PyQt5.QtCore.pyqtSignal) – 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.

COLUMN¶: alias of InputEntriesColumns

ERROR_BACKGROUND_BRUSH = <PyQt5.QtGui.QBrush object>¶

ERROR_POST = '</span>'¶

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

ROW_CLASS¶: alias of ProjEntry

basisChanged¶

chargedStrucsPresent()¶

Determine if the user has specified any molecular charges

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

checkBasisSets()¶

Make sure that all structure have a valid basis set selected

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

clearRows()¶: Clear all row data

columnCount(parent=None)¶

copyChargeMultBasisFromModel(copy_model)¶

Copy the charge, spin and basis set information from the given model to this model.

Parameters:	copy_model (`InputEntriesModel`) – The model to copy information from
Raises:	RuntimeError – If the rows in the model are not in the same order

data(index, role=0)¶

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

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

flags(index)¶

getBasisForEid(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:	The basis set name, or `per_atom_name` if per-atom basis sets are specified
Return type:	`Basis` or str

getCommonBasis()¶

If all structures use the same basis set, return the basis set name. Otherwise, return 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.
Returns:	The basis set name or None
Return type:	str or NoneType

getStructures()¶

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

Returns:	A list of ProjEntryTuple objects
Return type:	list

headerData(section, orientation, role=0)¶

perAtomBasisChanged(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

projectUpdated()¶: Update the table when the project is updated

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

rowCount(parent=None)¶

setData(index, value, role=2)¶

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 (`PyQt5.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:	True if setting succeeded. False if it failed.
Return type:	bool

setDefaultBasis(basis)¶

Set the default basis set

Parameters:	basis (str) – The default basis set

setPerAtomBasisModel(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

setSource(source)¶

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

Parameters:	source (`UseFrom` or `schrodinger.ui.qt.input_selector.InputSelector` class constant that maps to a UseFrom enum) – The row source

show_tool_tip¶

source()¶

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

Returns:	The row source
Return type:	`UseFrom`

usingSelected()¶: Return True if the tab is set to use selected entries. False if the tab is set to use included entries.

workspaceChanged(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.

class schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesProxyModel(parent=None)¶

Bases: schrodinger.ui.qt.table_helper.PythonSortProxyModel

The proxy model for sorting the input entries table

Variables:	show_tool_tip (`PyQt5.QtCore.pyqtSignal`) – A signal indicating that the tool tip for the specified cell should explicitly be shown. redraw (`PyQt5.QtCore.pyqtSignal`) – A signal to request the view to repaint. This shouldn’t be necessary, but the view doesn’t repaint without it.

COLUMN = None¶

SORT_ROLE = 258¶

promoteShowToolTip(model_index)¶

When a show_tool_tip signal is received from the model, translate the index and re-emit the signal.

Parameters:	model_index (`PyQt5.QtCore.QModelIndex`) – The model index

redraw¶

setSourceModel(model)¶

show_tool_tip¶

source()¶

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

Returns:	The row source
Return type:	`UseFrom`

class schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesView(parent)¶

Bases: schrodinger.application.jaguar.gui.utils.ProjTableLikeView

The view for the input entries table

COLUMN¶: alias of InputEntriesColumns

contextMenuEvent(event)¶

setModel(model)¶

showToolTip(index)¶

Show the tool tip for the specified index in response to the model emitting a show_tool_tip signal. (Note that this function has nothing to do with tool tips being shown when the user hovers over a cell.)

Parameters:	index (`PyQt5.QtCore.QModelIndex`) – The index to show the tool tip for

class schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntry(row=None)¶

Bases: object

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

getCharge()¶

Get the user-specified charge on the structure. If no charge has been set, the default charge will be returned.

Returns:	A tuple of: - The charge (int) - Is this a user-specified charge (True) or the default charge (False)
Return type:	tuple

getDefaultSpinMult()¶

Get the default spin multiplicity on the structure for the current charge

Returns:	The default spin multiplicity
Return type:	int

getIgnoredSpinMult()¶

If the user has set an invalid spin multiplicity, return it

Returns:	If the user has set a spin multiplicity but it’s being ignored, return the user-specified spin multiplicity. Otherwise, return None.
Return type:	int or NoneType

getSpinMult()¶

Get the user-specified spin multiplicity on the structure. If no spin multiplicity has been set or if the user-specified multiplicity is incompatible with the current charge, then the default spin multiplicity will be returned.

Returns:	A tuple of: - The spin multiplicity (int) - Is this a user-specified spin multiplicity (True) or the default spin multiplicity (False)
Return type:	tuple

getStrucChargeAndSpinMult()¶

Get the structure, charge, and spin multiplicity settings. (This is intended for use in loading data into a ProjEntryTuple object.)

Returns:	A tuple of (entry_id, structure, charge, spin multiplicity)
Return type:	tuple

getStructure()¶

Get the entry structure

Returns:	The structure object
Return type:	`schrodinger.structure.Structure`

reset()¶: Reset any user-specified settings

row_charge¶: Make sure we provide an up to date row charge value

setBasisFromText(basis)¶

Set the basis

Parameters:	basis (str) – The full basis set name including *’s and +’s

setIncluded(value)¶

Include or remove this entry from the workspace.

Parameters:	value (int) – A flag indicated whether the entry should be removed from the workspace (WS_REMOVE), included in the workspace(WS_INCLUDED), or set as the only entry in the workspace (WS_INCLUDE_ONLY)

setSpinMult(spin_mult)¶

Set the spin multiplicity

Parameters:	spin_mult (int) – The spin multiplicity to set
Returns:	True if this is a valid spin multiplicity for the current charge. False otherwise.
Return type:	bool

update(row)¶

Update this entry with information from the provided row

Parameters:	row (`schrodinger.project.ProjectRow`) – The project row

class schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntryTuple(entry_id, struc, charge, spin_mult, basis)¶

Bases: tuple

A simplified class for storing data about a project table row and the associated structure. Unlike ProjEntry, ProjEntryTuple contains data about the basis set even for structures using the default basis.

basis¶: Alias for field number 4

charge¶: Alias for field number 2

entry_id¶: Alias for field number 0

spin_mult¶: Alias for field number 3

struc¶: Alias for field number 1

class schrodinger.application.jaguar.gui.input_tab_widgets.UseFrom¶

Bases: enum.Enum

included = 1¶

selected = 2¶

class schrodinger.application.jaguar.gui.input_tab_widgets.UseFromCombo(parent=None)¶

Bases: schrodinger.ui.qt.swidgets.SComboBox

A combo box that allows the user to select the source for the project table: either included entries or selected entries.

updateText(proj)¶

Update the combo box text to reflect the current number of included and selected entries. This method must be called every time there’s a project change.

Parameters:	proj (`schrodinger.project.Project`) – The Maestro project

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