schrodinger.application.jaguar.gui.theory_selector module

Module containing classes for selection of theory in Jaguar GUIs.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.jaguar.gui.theory_selector.TheoryListWidgetItem(text, method=None, is_recommended=False, is_dispersion_corrected_dft=False, is_long_range_corrected_dft=False, is_hybrid_dft=False, is_meta_gga_dft=False, is_gga_dft=False, is_lda_dft=False, is_nl_correlation_dft=False, is_non_dft=False)

Bases: PyQt6.QtWidgets.QListWidgetItem

Custom list widget items for theory selection.

__init__(text, method=None, is_recommended=False, is_dispersion_corrected_dft=False, is_long_range_corrected_dft=False, is_hybrid_dft=False, is_meta_gga_dft=False, is_gga_dft=False, is_lda_dft=False, is_nl_correlation_dft=False, is_non_dft=False)
Parameters

  • text (str) – Display text for this list item

  • method (str) – Actual method name for this list item.

  • is_recommended (bool) – Whether this list item is recommended

  • is_dispersion_corrected_dft (bool) – Whether this list item is dispersion-corrected DFT

  • is_long_range_corrected_dft (bool) – Whether this list item is long-range corrected DFT

  • is_hybrid_dft (bool) – Whether this list item is hybrid DFT

  • is_meta_gga_dft (bool) – Whether this list item is meta-GGA DFT

  • is_gga_dft (bool) – Whether this list item is GGA DFT

  • is_lda_dft (bool) – Whether this list item is LDA DFT

  • is_non_dft (bool) – Whether this list item is non-DFT

class schrodinger.application.jaguar.gui.theory_selector.TheorySelectorFilterListPopUp(parent)

Bases: schrodinger.ui.qt.filter_list.FilterListPopUp

Class allowing for dynamic filtering and selection of methods.

Variables

DFT_ONLY – Whether only DFT functionals should be included

DFT_ONLY = False
__init__(parent)
Parameters

  • parent (QtWidgets.QWidget) – Parent widget.

  • list_items (iterable(QtWidget.QListWidgetItem)) – Items to populate in the filtered list

  • filter_cbs (tuple(FilterCheckBox)) – tuple of filter checkboxes for this popup.

  • toggle_filtering_text (str) – Text to show for a group box checkbox to turn filtering on and off. If not specified, no group box checkbox will be shown.

  • match_msg (str) – Label message to display when items match

  • no_match_msg (str) – Text to show when no items match filters

setMethod(theory=None)

Set the theory to the specified value.

Parameters

theory (str or None) – Theory value to set

Returns

True if theory was set, False otherwise.

Return type

bool

getMethod()
Returns

The currently selected theory value.

Return type

str or None

addMethod(method, category, display_name=None)

Add the specified method to the popup’s available methods.

Parameters

  • method (str) – Method to be added

  • category (str) – Category for this method

  • display_name (str or None) – Display name for this method. If not specified, the method value will be used.

isItemHidden(theory)
Returns

True if the item with the specified text is in the list and hidden, False otherwise.

Return type

bool

class schrodinger.application.jaguar.gui.theory_selector.DftTheorySelectorFilterListPopUp(parent)

Bases: schrodinger.application.jaguar.gui.theory_selector.TheorySelectorFilterListPopUp

Class allowing for dynamic filtering and selection of DFT functionals

DFT_ONLY = True
class schrodinger.application.jaguar.gui.theory_selector.TheorySelectorFilterListToolButton(parent)

Bases: schrodinger.ui.qt.filter_list.ToolButtonWithFilterListPopUp

Custom tool button with a theory selector filter list pop up.

POP_UP_CLASS

alias of schrodinger.application.jaguar.gui.theory_selector.TheorySelectorFilterListPopUp

getMethod()
Returns

the currently selected theory

Return type

str or None

setMethod(theory=None)

Set the current theory value.

Parameters

theory (str or None) – Theory value to be set

Returns

True if the theory level was set, False otherwise.

Return type

bool

addMethod(method, category, display_name=None)

Add the specified method to the popup’s available methods.

Parameters

  • method (str) – Method to be added

  • category (str) – Category for this method

  • display_name (str or None) – Display name for this method. If not specified, the method value will be used.

applySettings(settings)

Apply the specified filter settings to the pop up

Parameters

settings (dict) – Settings to be applied

class schrodinger.application.jaguar.gui.theory_selector.DftTheorySelectorFilterListToolButton(parent)

Bases: schrodinger.application.jaguar.gui.theory_selector.TheorySelectorFilterListToolButton

Custom tool button with a theory selector filter list pop up for DFT functionals.

POP_UP_CLASS

alias of schrodinger.application.jaguar.gui.theory_selector.DftTheorySelectorFilterListPopUp

class schrodinger.application.jaguar.gui.theory_selector.FilterTheorySelectorReadOnlyLineEdit(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.LineEditWithPopUp

A read-only line edit used as an editor for table models with a TheorySelectorFilterPopUp.

Variables

filtersChanged – Signal emitted when filters are toggled. emits a dict of current filter settings.

filtersChanged

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__init__(parent)
Parameters

  • parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget

  • pop_up_class (type) – The class of the pop up widget. Should be a subclass of PopUp.

setMethod(theory=None)

Set the current theory value.

Parameters

theory (str or None) – The current theory value to be set.

popUpUpdated()

Update the line edit text based on the current pop up selection.

applySettings(settings)

Apply the specified filter settings to the pop up.

Parameters

settings (dict) – Filter settings to apply