Source code for schrodinger.ui.qt.forcefield_widgets.ffcustomoplssettingwidget

from schrodinger.Qt import QtWidgets
from . import ffcustomoplssettingwidget_ui
from schrodinger.ui.qt.forcefield_widgets import ffglobalpreferencewidget
from schrodinger.ui.qt.forcefield_widgets import ffprojectsettingsdlg
from . import stylesheet
from schrodinger.ui.qt import forcefield
from schrodinger.Qt import QtGui
from schrodinger.Qt import QtCore
from schrodinger.ui.qt.standard.icons import icons
from schrodinger.ui import maestro_ui

maestro_hub = maestro_ui.MaestroHub.instance()


class FFCustomOPLSSettingWidget(QtWidgets.QWidget):
    """
    Widget used to change/customize opls settings for a job.

    Emits a custom signal with a bool defining 'use custom force field'
    checkbox check state.

    :cvar useCustomParameterStateChanged: signal indication that use custom
        forcefield checkbox state is changed.
    :vartype useCustomParameterStateChanged: QtCore.pyqtSignal
    """
    useCustomParameterStateChanged = QtCore.pyqtSignal(bool)

    _CUSTOMIZE_TOOLTIP = (
        'Change custom parameters location or add parameters via Customize... '
        'button')
    _CUSTOMIZATION_REQUIRED_TOOLTIP = (
        'The specified customizations are either unavailable or '
        'incompatible with the OPLS4 force field. New custom '
        'parameters are needed to accurately model your structures.'
        '<br><br>'
        'This job may run without customizations, but we do not '
        'recommend it. Click this button to choose a different set of '
        'customizations (if available), or to create them using the '
        'Force Field Builder, accessible via the Customize button.')

    def __init__(self, parent):
        super().__init__(parent)
        self.ui = ffcustomoplssettingwidget_ui.Ui_CustomOPLSSettingWidget()
        self.ui.setupUi(self)
        self.setStyleSheet(stylesheet.FF_CUSTOM_OPLS_SETTINGS_WIDGET_STYLESHEET)
        self._updateUI()
        self.ui.project_setting_btn.clicked.connect(
            lambda: ffprojectsettingsdlg.show_ff_project_settings_dlg(self))
        self.ui.use_customized_version_cb.toggled.connect(self._updateUI)
        self.ui.use_customized_version_cb.toggled.connect(
            self.useCustomParameterStateChanged)

        maestro_hub.projectPreferenceChanged.connect(self._onPreferenceChanged)
        ff_global_preference_widget = ffglobalpreferencewidget.FFGlobalPreferenceWidget.getInstance(
        )
        ff_global_preference_widget.useCustomForceFieldToggled.connect(
            self.setUseCustomizedVersionCBState)
        ff_global_preference_widget.customOPLSPathChanged.connect(
            self._updateAndEmitSignal)

    def _onPreferenceChanged(self, pref_name):
        """
        Updates the widget state whenever Maestro preferences are changed
        """
        if forcefield.PROJECT_OPLS_DIR_CMD_OPTION in pref_name:
            self._updateAndEmitSignal()

    def event(self, e):
        """
        Handle the window activation.

        :param e: the event object
        :rtype: QTCore.QEvent
        """

        # update the selector based on possible change to the contents of the
        # S-OPLS preferences directory
        if e.type() == QtCore.QEvent.WindowActivate:
            # ensure that the checkbox update happens after the activate event
            # is finished so we can display message boxes if necessary
            QtCore.QTimer.singleShot(0, self._updateAndEmitSignal)
        return super().event(e)

    def _updateAndEmitSignal(self):
        self._updateUI()
        self.useCustomParameterStateChanged.emit(
            self.isUseCustomizedVersionChecked())

    def _updateUI(self):
        """
        Updates UI of widget
        """
        btn_tooltip = ""
        btn_icon = icons.MORE_OPTIONS_LB
        cb_stylesheet = "QCheckBox { color: #444444 }"

        if self.isUseCustomizedVersionChecked():
            if forcefield.has_valid_custom_OPLS_preference():
                btn_tooltip = self._CUSTOMIZE_TOOLTIP
            else:
                btn_tooltip = self._CUSTOMIZATION_REQUIRED_TOOLTIP
                btn_icon = icons.VALIDATION_WARNING_LB
                cb_stylesheet = "QCheckBox { color: #aa6d09 }"
            btn_tooltip += f'<br><br>Using: <i>{forcefield.get_custom_opls_dir()}</i>'

        self.ui.project_setting_btn.setToolTip(btn_tooltip)
        self.ui.project_setting_btn.setIcon(QtGui.QIcon(btn_icon))
        self.ui.use_customized_version_cb.setStyleSheet(cb_stylesheet)

    def isUseCustomizedVersionChecked(self):
        """
        Returns True if use customized option is checked, False otherwise.
        :rtype: bool
        :return: use customized version checked state.
        """
        return self.ui.use_customized_version_cb.isChecked()

    def setUseCustomizedVersionCBState(self, cb_state):
        """
        Sets 'use customized version' checkbox state to on/off.
        :param cb_state: check state of checkbox.
        :type cb_state: bool
        """
        self.ui.use_customized_version_cb.setChecked(cb_state)