schrodinger.ui.qt.forcefield.ffselector module¶

class schrodinger.ui.qt.forcefield.ffselector.ForceFieldSelector(layout=None, show_when_no_choice=False, parent=None, stretch=True, allow_opls5=False, add_customize_force_field=True)¶

Bases: PyQt6.QtWidgets.QFrame

__init__(layout=None, show_when_no_choice=False, parent=None, stretch=True, allow_opls5=False, add_customize_force_field=True)¶

Initialize the force field selector widget

Parameters

layout (PyQt5.QtWidgets.QLayout) – The layout to add this widget to
show_when_no_choice (bool) – Whether to show the ffs even if the user has no choice of force fields
parent (PyQt5.QtWidgets.QWidget) – The Qt parent
stretch (bool) – If layout is supplied, the default behavior is to add a stretch to the layout after this Frame is added to it. Setting stretch to False prevents the stretch from being added to the layout. It has no effect if layout is not provided.
allow_opls5 (bool) – whether or not to show the OPLS5 option in the menu
add_customize_force_field (bool) – Whether or not to add the customize force field widgets.

property has_valid_opls_dir¶

Checks whether Maestro preferences point to a valid S-OPLS directory.

Returns: whether the OPLS dir is valid
Return type: bool

setF16Only()¶: Reset force field menu and include only F16 force field in the menu. If OPLS license is not available exception is raised. This method is intended to be used only with panels that require OPLS license to run.

getSelectionForceField(index: Optional[int] = None) → str¶

Return the string representation of the selected force field. If index is passed, the force field name at that index is returned. Because Maestro panels using this selector set options based on the common OPLS names, extracted names are regularized to be compatible.

Parameters: index – combo box index
Returns: the name corresponding to the selected force field

setSelectionForceField(force_field_int)¶

Set the force_field_menu’s current text to the name matching the force field int. Will raise a key error if the int does not correspond to a possible selection and a value error if the int does not correspond to an available selection.

:param force_field_int the integer corresponding to the force field :type force_field int :return: None

getSelectionForceFieldInt()¶

Return the integer representation of the current force field. For names without mappable integers (i.e. those loaded by the MaestroForceFieldSelector) -1 is returned.

Return type: int

getCustomOPLSDIR()¶

Return OPLSDIR suitable for passing to jobcontrol through -OPLSDIR or None if usage of a custom directory is not selected.

Return type: str
Returns: string of OPLS dir or None custom forcefield not selected

sanitizeCustomOPLSDir(allow_default_dialog=True)¶

Sanitize the custom OPLS directory if a custom OPLS dir is used.

If a custom OPLS directory is used that is not acceptable a dialog will be presented to allow the user to abort, or use the default parameters, see also validate_opls_dir.

Note: A side-effect of this method call is that the custom force field checkbox may be unchecked. This means that self.getCustomOPLSDir() has to be called (again) if this method returns True in order to determine what the actual opls directory is that should be used.

Parameters: allow_default_dialog (bool) – whether the user may be presented with the dialog allowing them to run with the default OPLS dir.
Returns: False if the custom OPLS dir choice is not acceptable. True in all other cases
Return type: bool

update()¶: Synchronize the maestro preferences with the selector.

hide()¶: Hide all the children of the QFrame object and then hide the QFrame itself.

class schrodinger.ui.qt.forcefield.ffselector.ForceFieldSelectorUi(parent=None)¶

Bases: schrodinger.ui.qt.forcefield.ffselector.ForceFieldSelector

A forcefield selector that accepts the standard QFrame initialization arguments so it can be used directly in Qt Designer by promoting a QFrame.

__init__(parent=None)¶

Initialize the force field selector widget

Parameters

layout (PyQt5.QtWidgets.QLayout) – The layout to add this widget to
show_when_no_choice (bool) – Whether to show the ffs even if the user has no choice of force fields
parent (PyQt5.QtWidgets.QWidget) – The Qt parent
stretch (bool) – If layout is supplied, the default behavior is to add a stretch to the layout after this Frame is added to it. Setting stretch to False prevents the stretch from being added to the layout. It has no effect if layout is not provided.
allow_opls5 (bool) – whether or not to show the OPLS5 option in the menu
add_customize_force_field (bool) – Whether or not to add the customize force field widgets.

class schrodinger.ui.qt.forcefield.ffselector.MacrocycleForceFieldSelector(layout=None, show_when_no_choice=False, parent=None, stretch=True, allow_opls5=False, add_customize_force_field=True)¶

Bases: schrodinger.ui.qt.forcefield.ffselector.ForceFieldSelector

A forcefield widget that contains an entry for MMFFs

class schrodinger.ui.qt.forcefield.ffselector.ffComboBox(text, side='left', stretch=True, after_label='', layout=None, tip='', **kwargs)¶

Bases: schrodinger.ui.qt.swidgets.SLabeledComboBox

showEvent(event)¶: Override show event to update the default value in case the user has updated maestro preferences.

class schrodinger.ui.qt.forcefield.ffselector.MaestroForceFieldSelector(panel, mmod_ffoptions=None, *args, **kwargs)¶

Bases: schrodinger.ui.qt.forcefield.ffselector.ForceFieldSelector

This class is intened to use only for Maestro cpp panels that uses force field selectors to set force field names

Signals emitted by this class.

Variables

forcefieldOptionChanged – Signal emitted when the force field selection is changed. Emitted with: - the current selection of force field - the cpp panel name in which the selector is embedded
useCustomforceFieldToggled – Signal emitted when ‘Use custom force field’ toggle state is changed. Emitted with: - the cpp panel name in which the selector is embedded - the current toggle state

forcefieldOptionChanged¶

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.

useCustomForceFieldToggled¶

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__(panel, mmod_ffoptions=None, *args, **kwargs)¶

Initialize the Maestro force field selector widget

Parameters

panel (str) – is the cpp panel name (used with showpanel command in Maestro)
mmod_ffoptions (list or None) – the list of forcefield names supported by macromodel cpp panel

setForceField(name: str)¶

Set the force_field_menu’s current text to the name matching the force field name. Because Maestro panels using this selector set with values based on the common OPLS names, they must be translated to available display names.

Parameters: name – the name corresponding to the force field

getForceFieldOptions() → List[str]¶

Obtain names for all available force field choices in the selector. Because Maestro panels using this selector set options based on the common OPLS names, extracted names are regularized to be compatible.

Returns: all available combo box options

class schrodinger.ui.qt.forcefield.ffselector.MaestroPreferenceForceFieldSelector(panel, mmod_ffoptions, *args, **kwargs)¶

Bases: schrodinger.ui.qt.forcefield.ffselector.MaestroForceFieldSelector

A specialized force field selector widget for the preference panel in Maestro.Additional force field items are added at the end of the list.

In contrast to the default behavior where additional items are added at the start, for the preference panel, they are added at the end.

__init__(panel, mmod_ffoptions, *args, **kwargs)¶

Initialize the Maestro preference force field selector widget.

Parameters

panel – The panel in which the selector is contained.
mmod_ffoptions – Additional force field options.

schrodinger.ui.qt.forcefield.ffselector.get_maestro_forcefield_selector(panel, default_opls, mmod_ffoptions, show_when_no_choice=False, add_customize_force_field=True)¶

This function is called from Maestro. Creates an instance of the ‘MaestroPreferenceForceFieldSelector’ widget in case of ‘prefer’ panel and ‘MaestroForceFieldSelector’ widget for all other panels and passes on the QWidget to Maestro via MaestroHub::setForceFieldSelectorWidget SIGNAL. Also hooks up the SIGNAL emitted from MaestroForceFieldSelector class to MaestroHub::emitffselectorOptionChanged Slot

See ForceFieldSelector for arguments documentation.

Parameters

panel (str) – C++ panel name in which force field selector is embedded
default_opls – default force field option to select
mmod_ffoptions (list or None) – list of forcefield options supported by given mmod panel