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 widgetpop_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