schrodinger.application.jaguar.gui.utils module

Utility functions and classes for the Jaguar GUIs

class schrodinger.application.jaguar.gui.utils.Solvent(name, keyvalue, dielectric, radius, weight, density)

Bases: tuple

density

Alias for field number 5

dielectric

Alias for field number 2

keyvalue

Alias for field number 1

name

Alias for field number 0

radius

Alias for field number 3

weight

Alias for field number 4

schrodinger.application.jaguar.gui.utils.is3cTheory(theory)
Returns

True if the current theory involves 3c functionals, which are tied to a specific basis, False otherwise.

Return type

bool

schrodinger.application.jaguar.gui.utils.count_num_strucs(input_selector)

Count the number of structures currently specified in the input selector widget. Since Jaguar can’t accept more than three structures, this function will return 4 for all values >= 4.

Parameters

input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The input selector widget

exception schrodinger.application.jaguar.gui.utils.JaguarSettingError

Bases: Exception

An exception indicating that there was an error with the user-specified Jaguar settings

exception schrodinger.application.jaguar.gui.utils.JaguarSettingWarning

Bases: UserWarning

A warning indicating that a user-specified Jaguar settings could not be loaded into the GUI

schrodinger.application.jaguar.gui.utils.find_key_for_value(mydict, value)

This function finds key corresponding to a given value in a dictionary. We assume here that values in a given dictionary are unique.

Parameters

  • mydict (dict) – dictionary

  • value – value in dictionary. It can be any hashable type.

Returns

key, which can be any type.

schrodinger.application.jaguar.gui.utils.validate_le_float_input(widget, msg=None)

This function checks whether a given line edit widget has a valid input. If it does it will return a float value. Otherwise an exception will be raised. This function should only be used for line edits used to enter float numbers.

Parameters

  • widget (QLineEdit) – line edit widget

  • msg (str) – text of exception error message

Returns

valid float number

Return type

float

schrodinger.application.jaguar.gui.utils.catch_jag_errors(func, *args, **kwargs)

A decorator that will display any JaguarSettingError instances in an error dialog.

Returns

If the decorated function raised a JaguarSettingError, False will be returned. Otherwise, the return value of the decorated function will be returned.

schrodinger.application.jaguar.gui.utils.warn_about_mmjag_unknowns(jag_input, parent=None)

If the JaguarInput object contains any unknown keywords, warn the user about the unknowns and ask them if they want to continue.

Parameters
Returns

True if we should continue (either there were no unknown keywords, or there were but the user wants to continue). False if we should cancel.

Return type

bool

schrodinger.application.jaguar.gui.utils.calculate_num_protons(struc)

Calculate the number of protons in the specified structure

Parameters

struc (schrodinger.structure.Structure) – The structure to calculate protons in

Returns

The number of protons

Return type

int

schrodinger.application.jaguar.gui.utils.get_atom_info(ws_atom_num)

Get information about the specified workspace atom

Parameters

ws_atom_num (int) – The workspace atom number

Returns

A tuple of:

  • The atom name (after Jaguar atom naming has been applied)

  • The atom number relative to the entry (rather than relative to the workspace structure)

  • The entry id

  • The entry title

Return type

tuple

schrodinger.application.jaguar.gui.utils.atom_name_regex = re.compile('^([^\\W\\d]+)(\\d+)$')

A regular expression that matches Jaguar atom names. Group 1 of the match is the element and group 2 is the number.

schrodinger.application.jaguar.gui.utils.atom_name_sort_key(atom_name)

Convert a Jaguar atom name into a key for use in sorting by number

Parameters

atom_name (str) – The atom name

Returns

A tuple of (atom number, element)

Return type

tuple

schrodinger.application.jaguar.gui.utils.generate_job_name(struc_name, task_name, theory, basis)

Generate an appropriate job name for a job with the specified settings. Any settings that are specified as None will be omitted from the job name. If a directory or file with the specified name exists in the current directory, an integer will be appended to the job name.

Note

If generating multiple job names, the input for each job must be saved before the next job name is generated. Otherwise, this function will not be able to append the appropriate integer.

Parameters

  • struc_name (str or NoneType) – The structure title

  • task_name (str or NoneType) – The task name (i.e. a shortened version of the panel name

  • theory (str or NoneType) – The theory method. Should be “HF”, “LMP2”, or the DFT functional.

  • basis (str or NoneType) – The basis name

Returns

The job name

Return type

str

class schrodinger.application.jaguar.gui.utils.EnhancedComboBox(parent=None, items=None, default_item='', default_index=0, command=None, nocall=False, layout=None, tip='', itemdict=None, adjust_to_contents=True, min_width=None)

Bases: schrodinger.ui.qt.swidgets.SComboBox

A combo box for use in the Jaguar GUI with several Pythonic enhancements

setCurrentMmJagData(jag_input, keyword, setting_name)

Set the combo box selection based on the specified mmjag setting The combo box user data must match the mmjag keyword values. If no matching setting is found, a warning will be issued.

Parameters

  • jag_input (schrodinger.application.jaguar.input.JaguarInput) – A JaguarInput object containing the settings to load

  • keyword (str) – The mmjag keyword to load

  • setting_name (str) – The name of the setting that is being set. This name will only be used when issuing warnings.

class schrodinger.application.jaguar.gui.utils.PropertiesTableWidget(*args, **kwargs)

Bases: PyQt6.QtWidgets.QTableWidget

A QTableWidget for the Properties table on the Properties tab

__init__(*args, **kwargs)
shrinkRowHeight()

Shrink the row height to eliminate unnecessary vertical padding

sizeHint()

Set the preferred size of the table so that all rows are visible.

class schrodinger.application.jaguar.gui.utils.WorkspaceInclusionCheckBox(parent=None)

Bases: PyQt6.QtWidgets.QCheckBox

A checkbox that is skinned to look like the Project Table workspace inclusion checkbox. This checkbox is used in the Transition State and IRC tabs.

Note

This skinning could be done using a style sheet, but that requires separate images for checked + disabled and unchecked + disabled. By using a QIcon, these disabled images are generated automatically.

__init__(parent=None)
paintEvent(self, a0: QPaintEvent)
class schrodinger.application.jaguar.gui.utils.ProjTableLikeView(parent=None)

Bases: PyQt6.QtWidgets.QTableView

A table view that mimics the selecting and editing behaviors of the Project Table

__init__(parent=None)
selectionCommand(index, event=None)

Don’t update the current selection when using the keyboard to navigate or when clicking on a selected editable item.

Parameters

  • index (PyQt5.QtCore.QModelIndex) – The newly selected index

  • event (PyQt5.QtCore.QEvent) – The event that triggered the index change

Returns

A flag describing how the selection should be updated

Return type

int

commitDataToSelected(editor, index, delegate)

Commit data to all selected cells in the column that is currently being edited.

Parameters

  • editor (PyQt5.QtWidgets.QWidget) – The editor being used to enter data

  • index (PyQt5.QtCore.QModelIndex) – The index being edited

  • delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate used to create the editor

setItemDelegateForColumn(column, delegate, connect_selected=False)

Set the delegate for the specified column. Note that this function adds the optional connect_selected argument not present in the QTableView function.

Parameters

  • column (int) – The column to set the delegate for

  • delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate to set

  • connect_selected (bool) – If True, the delegate’s commitDataToSelected signal will be connected

class schrodinger.application.jaguar.gui.utils.SpinTreatment(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

An enumeration of the possible spin treatment settings. Enum values correspond to mmjag settings.

NA = None
Restricted = 0
Unrestricted = 1
Automatic = 2
unrestrictedAvailable()

Does the current spin treatment setting allow for an unrestricted waveform?

Returns

True for unrestricted or automatic spin treatments. False otherwise.

Return type

bool