schrodinger.ui.qt.forcefield.metals_forcefield module¶

class schrodinger.ui.qt.forcefield.metals_forcefield.SettingsButtonState¶

Bases: Enum

SELECTED = 'selected'¶

WARNING = 'warning'¶

class schrodinger.ui.qt.forcefield.metals_forcefield.MetalsForcefieldPopUp(parent, *args, **kwargs)¶

Bases: InitMixin, PopUp

A pop-up widget for configuring and analyzing the Metals force field compatibility of given structures.

Usage Example:

pop_up = MetalsForcefieldPopUp(parent)
pop_up.registerInputGetter(get_input_system_callback)
pop_up.onInputChanged()

# After analysis
is_selected = pop_up.shouldUseMetalsForcefield()
if is_selected:
    prepared_file_path = pop_up.getAnalyzedOutput()

ui_module = <module 'schrodinger.ui.qt.forcefield.metals_forcefield_gui_dir.metals_forcefield_ui' from '/scr/buildbot/builds/build/internal/lib/python3.11/site-packages/schrodinger/ui/qt/forcefield/metals_forcefield_gui_dir/metals_forcefield_ui.py'>¶

__init__(parent, *args, **kwargs)¶

Parameters:: parent – Parent widget

initSetUp()¶

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

initSetDefaults()¶: Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

registerInputGetter(callback)¶

Register a callback to get the input system when analysis is run.

Note: The callback should return either a file path to the input system, a Structure object, or an iterable of Structure objects or a FEPMap object.

Parameters:: callback – A callable that returns the input system.

setAlwaysEnableMetalsCheckbox(enable: bool)¶

Set whether to enable the use of metals force field checkbox

Parameters:: enable – If True, allows the checkbox to remain always enabled else follows default enabling/disabling logic

shouldUseMetalsForcefield() → bool¶: Return whether the Metals force field option is currently selected by the user.

getAnalyzedOutput() → str¶

Get the file path to the prepared metal complex file.

Raises:: RuntimeError – If the analysis has not been run yet.
Returns:: The file path to the prepared metal complex file.

onInputChanged()¶

Reset the pop-up when input structures change.

Note: This has to be called by the parent widget when input structures change.

setup()¶: Subclass-specific initialization. Subclasses can re-implement this function with custom set up code.

enableMetalsForceFieldOption(enable: bool)¶

Enable or disable the Metals force field checkbox.

When _always_enable_metals_cb is True, the checkbox remains enabled as long as structures are present, regardless of the enable parameter.

Parameters:: enable – True to enable the checkbox, False to disable it.

class schrodinger.ui.qt.forcefield.metals_forcefield.MetalsForcefieldSettingsButton(parent, always_enable_metals_cb=False, *args, **kwargs)¶

Bases: InitMixin, FlatButtonWithPopUp

A button to open the Metals Force Field configuration pop-up.

Usage Example:

button = MetalsForcefieldSettingsButton(parent)
button.registerInputGetter(get_input_system_callback)
button.onInputChanged()

# After analysis
is_selected = button.shouldUseMetalsForcefield()
if is_selected:
    prepared_file_path = button.getAnalyzedOutput()

PRESSED_ICON_PATH = ':icons/settings-ON-light.png'¶

STYLESHEET_PROPERTY = 'state'¶

__init__(parent, always_enable_metals_cb=False, *args, **kwargs)¶

Parameters:

parent – Parent widget
always_enable_metals_cb – If True, keep the checkbox enabled when structures are present, regardless of analysis status

initSetUp()¶

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

initSetDefaults()¶: Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

registerInputGetter(callback)¶

Register a callback to get the input system when analysis is run.

Note: The callback should return either a file path to the input system, a Structure object, or an iterable of Structure objects or a FEPMap object.

Parameters:: callback – A callable that returns the input system.

onInputChanged()¶

Set the button to warning state if input changes and the Metals force field was previously selected. Also notify the pop-up of the input change.

Note: This has to be called by the parent widget when input changes.

shouldUseMetalsForcefield() → bool¶: Return whether the Metals force field option is currently selected (checked) by the user in the pop-up.

getAnalyzedOutput() → str¶

Get the file path to the prepared metal complex file

Raises:: RuntimeError – If the analysis has not been run yet.
Returns:: The file path to the prepared metal complex file.

updateStyleSheet()¶: Override to update the stylesheet based on the button state.

class schrodinger.ui.qt.forcefield.metals_forcefield.MetalsForcefieldMixin(*args, **kwargs)¶

Bases: object

A mixin class to add metals forcefield settings button functionality to a forcefield selector widget.

Note: Subclasses must implement the getOPLSVersion method: to return the selected OPLS version

Usage Example:

# Approach 1: Set via constructor parameter (preferred)
class MyForcefieldSelector(MetalsForcefieldMixin, ForcefieldSelector):
    def __init__(self, parent=None, supports_metals_forcefield=False):
        super().__init__(parent)

    def getOPLSVersion(self):
        return self._opls_version

# Approach 2: Set after initialization (if constructor parameter cannot be used)
class MyForcefieldSelector(MetalsForcefieldMixin, ForcefieldSelector):
    def __init__(self, parent=None):
        super().__init__(parent)
        self.setSupportsMetalsForcefield(supports_metals_forcefield=True)

    def getOPLSVersion(self):
        return self._opls_version

__init__(*args, **kwargs)¶

Parameters:

supports_metals_forcefield (bool, optional) – Whether to enable metals forcefield button functionality. Defaults to False.
always_enable_metals_cb (bool, optional) – If True, keep the metals forcefield checkbox enabled when structures are present, regardless of analysis status. Defaults to False.

setSupportsMetalsForcefield(supports_metals_forcefield: bool = False)¶

Set whether to support the metals settings button in the UI

Parameters:: supports_metals_forcefield – True to support metals settings button, False otherwise

resetMetalsForcefieldSettings()¶: Reset the metals forcefield settings button to default state.

registerInputGetter(callback)¶

Register a callback to get the input system for the metals forcefield configuration.

Note: The callback should return either a file path to the input system, a Structure object, or an iterable of Structure objects or a FEPMap object.

Parameters:: callback – A callable that returns the input system.

onInputChanged()¶

Notify the metals forcefield settings button of input changes.

Note: This has to be called by the parent widget when input changes.

shouldUseMetalsForcefield() → bool¶

Return whether the metals forcefield option is currently selected.

Returns:: True if metals forcefield should be used, False otherwise

getMetalsForcefieldAnalyzedOutput() → str¶

Get the file path to the prepared metal complex file from analysis.

Returns:: The file path to the prepared metal complex file
Raises:: RuntimeError – If metals settings button is not enabled or analysis not run

getOPLSVersion() → OPLSVersion¶

Get the selected OPLS version.

Returns:: The selected OPLS version.
Raises:: NotImplementedError – This method must be implemented by subclasses.