def __init__(self, parent, factor, main_color=None, *args, **kwargs): super(HoudiniInputDragger, self).__init__(*args, **kwargs) self._parent = parent self._factor = factor self._main_color = main_color if main_color else QColor(215, 128, 26).getRgb() self._size = 35 self.setAttribute(Qt.WA_Hover) self.setStyleSheet(self._get_style_sheet()) self.setMinimumHeight(self._size) self.setMinimumWidth(self._size) self.setMaximumHeight(self._size) self.setMaximumWidth(self._size) main_layout = layouts.VerticalLayout(margins=(0, 0, 0, 0)) self.setLayout(main_layout) frame_layout = layouts.VerticalLayout(spacing=0, margins=(0, 0, 0, 0)) self._frame = QGroupBox() self._frame.setLayout(frame_layout) main_layout.addWidget(self._frame) self._label = label.BaseLabel('+' + str(factor), parent=self) font = self._label.font() font.setPointSize(7) self._label.setFont(font) self._label.setAlignment(Qt.AlignCenter) frame_layout.addWidget(self._label) self.installEventFilter(self) self._label.installEventFilter(self)
def __init__(self, dock_widget, renamable=False): super(DockTitleBar, self).__init__(dock_widget) self._renamable = renamable main_layout = layouts.HorizontalLayout(margins=(0, 0, 0, 1)) self.setLayout(main_layout) self._buttons_box = QGroupBox('') self._buttons_box.setObjectName('Docked') self._buttons_layout = layouts.HorizontalLayout(spacing=1, margins=(2, 2, 2, 2)) self._buttons_box.setLayout(self._buttons_layout) main_layout.addWidget(self._buttons_box) self._icon_label = QLabel(self) self._title_label = QLabel(self) self._title_label.setStyleSheet('background: transparent') self._title_edit = QLineEdit(self) self._title_edit.setVisible(False) self._button_size = QSize(14, 14) self._dock_btn = QToolButton(self) self._dock_btn.setIcon(resources.icon('restore_window', theme='color')) self._dock_btn.setMaximumSize(self._button_size) self._dock_btn.setAutoRaise(True) self._close_btn = QToolButton(self) self._close_btn.setIcon(resources.icon('close_window', theme='color')) self._close_btn.setMaximumSize(self._button_size) self._close_btn.setAutoRaise(True) self._buttons_layout.addSpacing(2) self._buttons_layout.addWidget(self._icon_label) self._buttons_layout.addWidget(self._title_label) self._buttons_layout.addWidget(self._title_edit) self._buttons_layout.addStretch() self._buttons_layout.addSpacing(5) self._buttons_layout.addWidget(self._dock_btn) self._buttons_layout.addWidget(self._close_btn) self._buttons_box.mouseDoubleClickEvent = self.mouseDoubleClickEvent self._buttons_box.mousePressEvent = self.mousePressEvent self._buttons_box.mouseMoveEvent = self.mouseMoveEvent self._buttons_box.mouseReleaseEvent = self.mouseReleaseEvent dock_widget.featuresChanged.connect(self._on_dock_features_changed) self._title_edit.editingFinished.connect(self._on_finish_edit) self._dock_btn.clicked.connect(self._on_dock_btn_clicked) self._close_btn.clicked.connect(self._on_close_btn_clicked) self._on_dock_features_changed(dock_widget.features()) self.set_title(dock_widget.windowTitle()) dock_widget.installEventFilter(self) dock_widget.topLevelChanged.connect(self._on_change_floating_style) if hasattr(dock_widget, 'icon') and callable(dock_widget.icon): self._icon_label.setPixmap(dock_widget.icon().pixmap(QSize(16, 16)))
def __init__(self, name, session, nrg_fr, thermo_co, size, *args, **kwargs): super().__init__(*args, **kwargs) self.setSizePolicy(QSizePolicy.Expanding, QSizePolicy.Expanding) self.session = session self.nrg_fr = nrg_fr self.thermo_co = thermo_co layout = QGridLayout(self) layout.setContentsMargins(0, 0, 0, 0) layout.setRowStretch(0, 1) frame = QGroupBox(name) frame.setSizePolicy(QSizePolicy.Expanding, QSizePolicy.Expanding) frame_layout = QGridLayout(frame) frame_layout.setContentsMargins(0, 0, 0, 0) frame_layout.setRowStretch(0, 1) self.tree = QTreeWidget() self.tree.setColumnCount(3) self.tree.setHeaderLabels(["energy", "frequencies", "remove"]) self.tree.setSizePolicy(QSizePolicy.Expanding, QSizePolicy.Expanding) self.tree.setColumnWidth(0, size[0]) self.tree.setColumnWidth(1, size[1]) self.tree.resizeColumnToContents(2) root_item = self.tree.invisibleRootItem() plus = QTreeWidgetItem(root_item) plus_button = QPushButton("add molecule") plus_button.setFlat(True) plus_button.clicked.connect(self.add_mol_group) plus_button2 = QPushButton("") plus_button2.setFlat(True) plus_button2.clicked.connect(self.add_mol_group) self.tree.setItemWidget(plus, 0, plus_button) self.tree.setItemWidget(plus, 1, plus_button2) self.tree.insertTopLevelItem(1, plus) self.add_mol_group() frame_layout.addWidget(self.tree) layout.addWidget(frame)
def get_drives_widget(self): """ Returns a QGroupBox widget that contains all disk drivers of the PC in a vertical layout :return: QGroupBox """ w = QGroupBox('') w.setParent(self) box = layouts.VerticalLayout() box.setAlignment(Qt.AlignTop) places = [(getpass.getuser(), os.path.realpath(os.path.expanduser('~')))] places += [ (q, q) for q in [os.path.realpath(x.absolutePath()) for x in QDir().drives()] ] for label, loc in places: icon = QFileIconProvider().icon(QFileInfo(loc)) drive_btn = QRadioButton(label) drive_btn.setIcon(icon) drive_btn.setToolTip(loc) drive_btn.setProperty('path', loc) drive_btn.clicked.connect(self.go_to_drive) self.places[loc] = drive_btn box.addWidget(drive_btn) w.setLayout(box) return w
def ui(self): super(AttributeEditor, self).ui() self._main_group = QGroupBox() self._main_group.setProperty('class', 'attr_main_group') self._main_group.setFlat(False) self._main_group.setTitle('') self._main_group_layout = self.get_attributes_layout() self._main_group.setLayout(self._main_group_layout) scroll_area = QScrollArea() scroll_area.setWidgetResizable(True) scroll_area.setStyleSheet( 'QScrollArea { background-color: rgb(57,57,57);}') scroll_area.setVerticalScrollBarPolicy(Qt.ScrollBarAsNeeded) scroll_area.setWidget(self._main_group) self.main_layout.addWidget(scroll_area) self.setContextMenuPolicy(Qt.CustomContextMenu) self.customContextMenuRequested.connect(self._on_create_context_menu)
class DockTitleBar(QWidget, object): def __init__(self, dock_widget, renamable=False): super(DockTitleBar, self).__init__(dock_widget) self._renamable = renamable main_layout = QHBoxLayout() main_layout.setContentsMargins(0, 0, 0, 1) self.setLayout(main_layout) self._buttons_box = QGroupBox('') self._buttons_box.setObjectName('Docked') self._buttons_layout = QHBoxLayout() self._buttons_layout.setSpacing(1) self._buttons_layout.setMargin(2) self._buttons_box.setLayout(self._buttons_layout) main_layout.addWidget(self._buttons_box) self._title_label = QLabel(self) self._title_label.setStyleSheet('background: transparent') self._title_edit = QLineEdit(self) self._title_edit.setVisible(False) self._button_size = QSize(14, 14) self._dock_btn = QToolButton(self) self._dock_btn.setIcon(resources.icon('restore_window', theme='color')) self._dock_btn.setMaximumSize(self._button_size) self._dock_btn.setAutoRaise(True) self._close_btn = QToolButton(self) self._close_btn.setIcon(resources.icon('close_window', theme='color')) self._close_btn.setMaximumSize(self._button_size) self._close_btn.setAutoRaise(True) self._buttons_layout.addSpacing(2) self._buttons_layout.addWidget(self._title_label) self._buttons_layout.addWidget(self._title_edit) self._buttons_layout.addStretch() self._buttons_layout.addSpacing(5) self._buttons_layout.addWidget(self._dock_btn) self._buttons_layout.addWidget(self._close_btn) self._buttons_box.mouseDoubleClickEvent = self.mouseDoubleClickEvent self._buttons_box.mousePressEvent = self.mousePressEvent self._buttons_box.mouseMoveEvent = self.mouseMoveEvent self._buttons_box.mouseReleaseEvent = self.mouseReleaseEvent dock_widget.featuresChanged.connect(self._on_dock_features_changed) self._title_edit.editingFinished.connect(self._on_finish_edit) self._dock_btn.clicked.connect(self._on_dock_btn_clicked) self._close_btn.clicked.connect(self._on_close_btn_clicked) self._on_dock_features_changed(dock_widget.features()) self.set_title(dock_widget.windowTitle()) dock_widget.installEventFilter(self) dock_widget.topLevelChanged.connect(self._on_change_floating_style) @property def renamable(self): return self._renamable @renamable.setter def renamable(self, flag): self._renamable = flag def eventFilter(self, obj, event): if event.type() == QEvent.WindowTitleChange: self.set_title(obj.windowTitle()) return super(DockTitleBar, self).eventFilter(obj, event) def mouseMoveEvent(self, event): event.ignore() def mousePressEvent(self, event): event.ignore() def mouseReleaseEvent(self, event): event.ignore() def mouseDoubleClickEvent(self, event): if event.pos().x() <= self._title_label.width() and self._renamable: self._start_edit() else: super(DockTitleBar, self).mouseDoubleClickEvent(event) def update(self, *args, **kwargs): self._on_change_floating_style(self.parent().isFloating()) super(DockTitleBar, self).update(*args, **kwargs) def set_title(self, title): self._title_label.setText(title) self._title_edit.setText(title) def add_button(self, button): button.setAutoRaise(True) button.setMaximumSize(self._button_size) self._buttons_layout.insertWidget(5, button) def _start_edit(self): self._title_label.hide() self._title_edit.show() self._title_edit.setFocus() def _finish_edit(self): self._title_edit.hide() self._title_label.show() self.parent().setWindowTitle(self._title_edit.text()) def _on_dock_features_changed(self, features): if not features & QDockWidget.DockWidgetVerticalTitleBar: self._close_btn.setVisible(features & QDockWidget.DockWidgetClosable) self._dock_btn.setVisible(features & QDockWidget.DockWidgetFloatable) else: raise ValueError('Vertical title bar is not supported!') def _on_finish_edit(self): self._finish_edit() def _on_dock_btn_clicked(self): self.parent().setFloating(not self.parent().isFloating()) def _on_close_btn_clicked(self): self.parent().toggleViewAction().setChecked(False) self.parent().close() def _on_change_floating_style(self, state): pass
def _build_ui(self): layout = QGridLayout() tabs = QTabWidget() layout.addWidget(tabs) ts_bond_tab = QWidget() ts_options = QFormLayout(ts_bond_tab) self.tsbond_color = ColorButton(has_alpha_channel=False, max_size=(16, 16)) self.tsbond_color.set_color(self.settings.tsbond_color) ts_options.addRow("color:", self.tsbond_color) self.tsbond_transparency = QSpinBox() self.tsbond_transparency.setRange(1, 99) self.tsbond_transparency.setValue(self.settings.tsbond_transparency) self.tsbond_transparency.setSuffix("%") ts_options.addRow("transparency:", self.tsbond_transparency) self.tsbond_radius = QDoubleSpinBox() self.tsbond_radius.setRange(0.01, 1) self.tsbond_radius.setDecimals(3) self.tsbond_radius.setSingleStep(0.005) self.tsbond_radius.setSuffix(" \u212B") self.tsbond_radius.setValue(self.settings.tsbond_radius) ts_options.addRow("radius:", self.tsbond_radius) draw_tsbonds = QPushButton("draw TS bonds on selected atoms/bonds") draw_tsbonds.clicked.connect(self.run_tsbond) ts_options.addRow(draw_tsbonds) self.draw_tsbonds = draw_tsbonds erase_tsbonds = QPushButton("erase selected TS bonds") erase_tsbonds.clicked.connect(self.run_erase_tsbond) ts_options.addRow(erase_tsbonds) self.erase_tsbonds = erase_tsbonds bond_tab = QWidget() bond_options = QFormLayout(bond_tab) self.bond_halfbond = QCheckBox() self.bond_halfbond.setChecked(self.settings.bond_halfbond) self.bond_halfbond.setToolTip( "each half of the bond will be colored according to the atom's color" ) bond_options.addRow("half-bond:", self.bond_halfbond) self.bond_color = ColorButton(has_alpha_channel=True, max_size=(16, 16)) self.bond_color.set_color(self.settings.bond_color) self.bond_color.setEnabled( self.bond_halfbond.checkState() != Qt.Checked) self.bond_halfbond.stateChanged.connect( lambda state, widget=self.bond_color: self.bond_color.setEnabled( state != Qt.Checked)) bond_options.addRow("color:", self.bond_color) self.bond_radius = QDoubleSpinBox() self.bond_radius.setRange(0.01, 1) self.bond_radius.setDecimals(3) self.bond_radius.setSingleStep(0.005) self.bond_radius.setSuffix(" \u212B") self.bond_radius.setValue(self.settings.bond_radius) bond_options.addRow("radius:", self.bond_radius) draw_tsbonds = QPushButton("draw bond between selected atoms") draw_tsbonds.clicked.connect(self.run_bond) bond_options.addRow(draw_tsbonds) self.draw_tsbonds = draw_tsbonds erase_bonds = QPushButton("erase selected bonds") erase_bonds.clicked.connect( lambda *, ses=self.session: run(ses, "delete bonds sel")) bond_options.addRow(erase_bonds) self.erase_bonds = erase_bonds hbond_tab = QWidget() hbond_options = QFormLayout(hbond_tab) self.hbond_color = ColorButton(has_alpha_channel=True, max_size=(16, 16)) self.hbond_color.set_color(self.settings.hbond_color) hbond_options.addRow("color:", self.hbond_color) self.hbond_radius = QDoubleSpinBox() self.hbond_radius.setDecimals(3) self.hbond_radius.setSuffix(" \u212B") self.hbond_radius.setValue(self.settings.hbond_radius) hbond_options.addRow("radius:", self.hbond_radius) self.hbond_dashes = QSpinBox() self.hbond_dashes.setRange(0, 28) self.hbond_dashes.setSingleStep(2) self.hbond_radius.setSingleStep(0.005) self.hbond_dashes.setValue(self.settings.hbond_dashes) hbond_options.addRow("dashes:", self.hbond_dashes) draw_hbonds = QPushButton("draw H-bonds") draw_hbonds.clicked.connect(self.run_hbond) hbond_options.addRow(draw_hbonds) self.draw_hbonds = draw_hbonds erase_hbonds = QPushButton("erase all H-bonds") erase_hbonds.clicked.connect( lambda *, ses=self.session: run(ses, "~hbonds")) hbond_options.addRow(erase_hbonds) self.erase_hbonds = erase_hbonds tm_bond_tab = QWidget() tm_bond_options = QFormLayout(tm_bond_tab) self.tm_bond_color = ColorButton(has_alpha_channel=True, max_size=(16, 16)) self.tm_bond_color.set_color(self.settings.tm_bond_color) tm_bond_options.addRow("color:", self.tm_bond_color) self.tm_bond_radius = QDoubleSpinBox() self.tm_bond_radius.setDecimals(3) self.tm_bond_radius.setSuffix(" \u212B") self.tm_bond_radius.setValue(self.settings.tm_bond_radius) tm_bond_options.addRow("radius:", self.tm_bond_radius) self.tm_bond_dashes = QSpinBox() self.tm_bond_dashes.setRange(0, 28) self.tm_bond_dashes.setSingleStep(2) self.tm_bond_radius.setSingleStep(0.005) self.tm_bond_dashes.setValue(self.settings.tm_bond_dashes) tm_bond_options.addRow("dashes:", self.tm_bond_dashes) draw_tm_bonds = QPushButton("draw metal coordination bonds") draw_tm_bonds.clicked.connect(self.run_tm_bond) tm_bond_options.addRow(draw_tm_bonds) self.draw_tm_bonds = draw_tm_bonds erase_tm_bonds = QPushButton("erase all metal coordination bonds") erase_tm_bonds.clicked.connect(self.del_tm_bond) tm_bond_options.addRow(erase_tm_bonds) self.erase_tm_bonds = erase_tm_bonds bond_length_tab = QWidget() bond_length_layout = QFormLayout(bond_length_tab) self.bond_distance = QDoubleSpinBox() self.bond_distance.setRange(0.5, 10.0) self.bond_distance.setSingleStep(0.05) self.bond_distance.setValue(1.51) self.bond_distance.setSuffix(" \u212B") bond_length_layout.addRow("bond length:", self.bond_distance) self.move_fragment = QComboBox() self.move_fragment.addItems(["both", "smaller", "larger"]) bond_length_layout.addRow("move side:", self.move_fragment) bond_lookup = QGroupBox("bond length lookup:") bond_lookup_layout = QGridLayout(bond_lookup) bond_lookup_layout.addWidget( QLabel("elements:"), 0, 0, ) self.ele1 = ElementButton("C", single_state=True) self.ele1.clicked.connect( lambda *args, button=self.ele1: self.open_ptable(button)) bond_lookup_layout.addWidget(self.ele1, 0, 1, Qt.AlignRight | Qt.AlignTop) bond_lookup_layout.addWidget(QLabel("-"), 0, 2, Qt.AlignHCenter | Qt.AlignVCenter) self.ele2 = ElementButton("C", single_state=True) self.ele2.clicked.connect( lambda *args, button=self.ele2: self.open_ptable(button)) bond_lookup_layout.addWidget(self.ele2, 0, 3, Qt.AlignLeft | Qt.AlignTop) bond_lookup_layout.addWidget(QLabel("bond order:"), 1, 0) self.bond_order = BondOrderSpinBox() self.bond_order.setRange(1., 3.) self.bond_order.setValue(1) self.bond_order.setSingleStep(0.5) self.bond_order.setDecimals(1) self.bond_order.valueChanged.connect(self.check_bond_lengths) bond_lookup_layout.addWidget(self.bond_order, 1, 1, 1, 3) bond_lookup_layout.setColumnStretch(0, 0) bond_lookup_layout.setColumnStretch(1, 0) bond_lookup_layout.setColumnStretch(2, 0) bond_lookup_layout.setColumnStretch(3, 1) bond_length_layout.addRow(bond_lookup) self.status = QStatusBar() self.status.setSizeGripEnabled(False) bond_lookup_layout.addWidget(self.status, 2, 0, 1, 4) self.do_bond_change = QPushButton("change selected bond lengths") self.do_bond_change.clicked.connect(self.change_bond_length) bond_length_layout.addRow(self.do_bond_change) tabs.addTab(bond_tab, "covalent bonds") tabs.addTab(ts_bond_tab, "TS bonds") tabs.addTab(hbond_tab, "H-bonds") tabs.addTab(tm_bond_tab, "coordination bonds") tabs.addTab(bond_length_tab, "bond length") self.tool_window.ui_area.setLayout(layout) self.tool_window.manage(None)
def _build_ui(self): #each group has an empty widget at the bottom so they resize the way I want while also having the #labels where I want them layout = QGridLayout() self.tab_widget = QTabWidget() layout.addWidget(self.tab_widget) #layout for absolute thermo stuff absolute_widget = QWidget() absolute_layout = QGridLayout(absolute_widget) #box for sp sp_area_widget = QGroupBox("Single-point") sp_layout = QFormLayout(sp_area_widget) self.sp_selector = FilereaderComboBox(self.session, otherItems=['energy']) self.sp_selector.currentIndexChanged.connect(self.set_sp) sp_layout.addRow(self.sp_selector) self.sp_table = QTableWidget() self.sp_table.setColumnCount(3) self.sp_table.setShowGrid(False) self.sp_table.horizontalHeader().hide() self.sp_table.verticalHeader().hide() self.sp_table.setFrameShape(QTableWidget.NoFrame) self.sp_table.setSelectionMode(QTableWidget.NoSelection) self.sp_table.insertRow(0) sp_layout.addRow(self.sp_table) #box for thermo therm_area_widget = QGroupBox("Thermal corrections") thermo_layout = QFormLayout(therm_area_widget) self.thermo_selector = FilereaderComboBox(self.session, otherItems=['frequency']) self.thermo_selector.currentIndexChanged.connect(self.set_thermo_mdl) thermo_layout.addRow(self.thermo_selector) self.temperature_line = QDoubleSpinBox() self.temperature_line.setMaximum(2**31 - 1) self.temperature_line.setValue(298.15) self.temperature_line.setSingleStep(10) self.temperature_line.setSuffix(" K") self.temperature_line.setMinimum(0) self.temperature_line.valueChanged.connect(self.set_thermo) thermo_layout.addRow("T =", self.temperature_line) self.v0_edit = QDoubleSpinBox() self.v0_edit.setMaximum(4000) self.v0_edit.setValue(self.settings.w0) self.v0_edit.setSingleStep(25) self.v0_edit.setSuffix(" cm\u207b\u00b9") self.v0_edit.valueChanged.connect(self.set_thermo) self.v0_edit.setMinimum(0) self.v0_edit.setToolTip( "frequency parameter for quasi treatments of entropy") thermo_layout.addRow("𝜔<sub>0</sub> =", self.v0_edit) self.thermo_table = QTableWidget() self.thermo_table.setColumnCount(3) self.thermo_table.setShowGrid(False) self.thermo_table.horizontalHeader().hide() self.thermo_table.verticalHeader().hide() self.thermo_table.setFrameShape(QTableWidget.NoFrame) self.thermo_table.setSelectionMode(QTableWidget.NoSelection) thermo_layout.addRow(self.thermo_table) # for for total sum_area_widget = QGroupBox("Thermochemistry") sum_layout = QFormLayout(sum_area_widget) self.sum_table = QTableWidget() self.sum_table.setColumnCount(3) self.sum_table.setShowGrid(False) self.sum_table.horizontalHeader().hide() self.sum_table.verticalHeader().hide() self.sum_table.setFrameShape(QTableWidget.NoFrame) self.sum_table.setSelectionMode(QTableWidget.NoSelection) sum_layout.addRow(self.sum_table) splitter = QSplitter(Qt.Horizontal) splitter.setChildrenCollapsible(False) splitter.addWidget(sp_area_widget) splitter.addWidget(therm_area_widget) splitter.addWidget(sum_area_widget) absolute_layout.addWidget(splitter) self.status = QStatusBar() self.status.setSizeGripEnabled(False) self.status.setStyleSheet("color: red") absolute_layout.addWidget(self.status, 1, 0, 1, 1, Qt.AlignTop) self.tab_widget.addTab(absolute_widget, "absolute") relative_widget = QWidget() relative_layout = QGridLayout(relative_widget) size = [self.settings.ref_col_1, self.settings.ref_col_2] self.ref_group = ThermoGroup("reference group", self.session, self.nrg_fr, self.thermo_co, size) self.ref_group.changes.connect(self.calc_relative_thermo) relative_layout.addWidget(self.ref_group, 0, 0, 1, 3, Qt.AlignTop) size = [self.settings.other_col_1, self.settings.other_col_2] self.other_group = ThermoGroup("other group", self.session, self.nrg_fr, self.thermo_co, size) self.other_group.changes.connect(self.calc_relative_thermo) relative_layout.addWidget(self.other_group, 0, 3, 1, 3, Qt.AlignTop) self.relative_temperature = QDoubleSpinBox() self.relative_temperature.setMaximum(2**31 - 1) self.relative_temperature.setValue(self.settings.rel_temp) self.relative_temperature.setSingleStep(10) self.relative_temperature.setSuffix(" K") self.relative_temperature.setMinimum(0) self.relative_temperature.valueChanged.connect( self.calc_relative_thermo) relative_layout.addWidget(QLabel("T ="), 1, 0, 1, 1, Qt.AlignRight | Qt.AlignVCenter) relative_layout.addWidget(self.relative_temperature, 1, 1, 1, 5, Qt.AlignLeft | Qt.AlignVCenter) self.relative_v0 = QDoubleSpinBox() self.relative_v0.setMaximum(2**31 - 1) self.relative_v0.setValue(self.settings.w0) self.relative_v0.setSingleStep(25) self.relative_v0.setSuffix(" cm\u207b\u00b9") self.relative_v0.setMinimum(0) self.relative_v0.setToolTip( "frequency parameter for quasi treatments of entropy") self.relative_v0.valueChanged.connect(self.calc_relative_thermo) relative_layout.addWidget(QLabel("𝜔<sub>0</sub> ="), 2, 0, 1, 1, Qt.AlignRight | Qt.AlignVCenter) relative_layout.addWidget(self.relative_v0, 2, 1, 1, 5, Qt.AlignLeft | Qt.AlignVCenter) relative_layout.addWidget( QLabel("Boltzmann-weighted relative energies in kcal/mol:"), 3, 0, 1, 6, Qt.AlignVCenter | Qt.AlignLeft) self.relative_table = QTextBrowser() self.relative_table.setMaximumHeight( 4 * self.relative_table.fontMetrics().boundingRect("Q").height()) relative_layout.addWidget(self.relative_table, 4, 0, 1, 6, Qt.AlignTop) relative_layout.setRowStretch(0, 1) relative_layout.setRowStretch(1, 0) relative_layout.setRowStretch(2, 0) relative_layout.setRowStretch(3, 0) relative_layout.setRowStretch(4, 0) self.tab_widget.addTab(relative_widget, "relative") #menu stuff menu = QMenuBar() export = menu.addMenu("&Export") copy = QAction("&Copy CSV to clipboard", self.tool_window.ui_area) copy.triggered.connect(self.copy_csv) shortcut = QKeySequence(Qt.CTRL + Qt.Key_C) copy.setShortcut(shortcut) export.addAction(copy) self.copy = copy save = QAction("&Save CSV...", self.tool_window.ui_area) save.triggered.connect(self.save_csv) #this shortcut interferes with main window's save shortcut #I've tried different shortcut contexts to no avail #thanks Qt... #shortcut = QKeySequence(Qt.CTRL + Qt.Key_S) #save.setShortcut(shortcut) #save.setShortcutContext(Qt.WidgetShortcut) export.addAction(save) delimiter = export.addMenu("Delimiter") comma = QAction("comma", self.tool_window.ui_area, checkable=True) comma.setChecked(self.settings.delimiter == "comma") comma.triggered.connect(lambda *args, delim="comma": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(comma) tab = QAction("tab", self.tool_window.ui_area, checkable=True) tab.setChecked(self.settings.delimiter == "tab") tab.triggered.connect(lambda *args, delim="tab": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(tab) space = QAction("space", self.tool_window.ui_area, checkable=True) space.setChecked(self.settings.delimiter == "space") space.triggered.connect(lambda *args, delim="space": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(space) semicolon = QAction("semicolon", self.tool_window.ui_area, checkable=True) semicolon.setChecked(self.settings.delimiter == "semicolon") semicolon.triggered.connect(lambda *args, delim="semicolon": self. settings.__setattr__("delimiter", delim)) delimiter.addAction(semicolon) add_header = QAction("&Include CSV header", self.tool_window.ui_area, checkable=True) add_header.setChecked(self.settings.include_header) add_header.triggered.connect(self.header_check) export.addAction(add_header) comma.triggered.connect( lambda *args, action=tab: action.setChecked(False)) comma.triggered.connect( lambda *args, action=space: action.setChecked(False)) comma.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) tab.triggered.connect( lambda *args, action=comma: action.setChecked(False)) tab.triggered.connect( lambda *args, action=space: action.setChecked(False)) tab.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) space.triggered.connect( lambda *args, action=comma: action.setChecked(False)) space.triggered.connect( lambda *args, action=tab: action.setChecked(False)) space.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=comma: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=tab: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=space: action.setChecked(False)) menu.setNativeMenuBar(False) self._menu = menu layout.setMenuBar(menu) menu.setVisible(True) self.tool_window.ui_area.setLayout(layout) self.tool_window.manage(None)
class HoudiniInputDragger(QWidget, object): """ Widget that allow to drag values when mid click over widget. Right Drag increments values and Left Drag decreases value """ def __init__(self, parent, factor, main_color=None, *args, **kwargs): super(HoudiniInputDragger, self).__init__(*args, **kwargs) self._parent = parent self._factor = factor self._main_color = main_color if main_color else QColor(215, 128, 26).getRgb() self._size = 35 self.setAttribute(Qt.WA_Hover) self.setStyleSheet(self._get_style_sheet()) self.setMinimumHeight(self._size) self.setMinimumWidth(self._size) self.setMaximumHeight(self._size) self.setMaximumWidth(self._size) main_layout = layouts.VerticalLayout(margins=(0, 0, 0, 0)) self.setLayout(main_layout) frame_layout = layouts.VerticalLayout(spacing=0, margins=(0, 0, 0, 0)) self._frame = QGroupBox() self._frame.setLayout(frame_layout) main_layout.addWidget(self._frame) self._label = label.BaseLabel('+' + str(factor), parent=self) font = self._label.font() font.setPointSize(7) self._label.setFont(font) self._label.setAlignment(Qt.AlignCenter) frame_layout.addWidget(self._label) self.installEventFilter(self) self._label.installEventFilter(self) def eventFilter(self, obj, event): if event.type() == QEvent.HoverEnter: self.setStyleSheet(self._get_style_sheet(hover_style=True)) self._parent.active_drag = self for drag in self._parent.drags: if drag != self: drag.setStyleSheet(self._get_style_sheet()) if event.type() == QEvent.HoverLeave: if event.pos().y() > self.height() or event.pos().y() < 0: self.setStyleSheet(self._get_style_sheet()) if event.type() == QEvent.MouseMove: self._parent.eventFilter(self, event) return False @property def factor(self): return self._factor def _get_style_sheet(self, hover_style=False): if hover_style: return """ QGroupBox{ border: 0.5 solid darkgrey; background : %s; color: white; } QLabel{ background: transparent; border: 0 solid transparent; color: white; } """ % "rgba%s" % str(self._main_color) else: return """
def _build_ui(self): layout = QFormLayout() self.radii_option = QComboBox() self.radii_option.addItems(["Bondi", "UMN"]) ndx = self.radii_option.findText(self.settings.radii, Qt.MatchExactly) self.radii_option.setCurrentIndex(ndx) layout.addRow("radii:", self.radii_option) self.L_option = QComboBox() self.L_option.addItems([ "to centroid of coordinating atoms", "bisect angle between coordinating atoms" ]) ndx = self.L_option.findText(self.settings.L_option, Qt.MatchExactly) self.L_option.setCurrentIndex(ndx) layout.addRow("L axis:", self.L_option) self.sterimol2vec = QGroupBox("Sterimol2Vec") sterimol2vec_layout = QFormLayout(self.sterimol2vec) self.at_L = QDoubleSpinBox() self.at_L.setRange(-10, 30) self.at_L.setDecimals(2) self.at_L.setSingleStep(0.25) self.at_L.setValue(self.settings.at_L) sterimol2vec_layout.addRow("L value:", self.at_L) layout.addRow(self.sterimol2vec) self.sterimol2vec.setCheckable(True) self.sterimol2vec.toggled.connect(lambda x: self.at_L.setEnabled(x)) self.sterimol2vec.setChecked(self.settings.sterimol2vec) self.display_vectors = QCheckBox() self.display_vectors.setChecked(self.settings.display_vectors) layout.addRow("show vectors:", self.display_vectors) self.display_radii = QCheckBox() self.display_radii.setChecked(self.settings.display_radii) layout.addRow("show radii:", self.display_radii) calc_sterimol_button = QPushButton( "calculate parameters for selected ligands") calc_sterimol_button.clicked.connect(self.calc_sterimol) layout.addRow(calc_sterimol_button) self.calc_sterimol_button = calc_sterimol_button remove_sterimol_button = QPushButton("remove Sterimol visualizations") remove_sterimol_button.clicked.connect(self.del_sterimol) layout.addRow(remove_sterimol_button) self.remove_sterimol_button = remove_sterimol_button self.table = QTableWidget() self.table.setColumnCount(8) self.table.setHorizontalHeaderLabels([ 'model', 'coord. atoms', 'B\u2081', 'B\u2082', 'B\u2083', 'B\u2084', 'B\u2085', 'L', ]) self.table.setSelectionBehavior(QTableWidget.SelectRows) self.table.setEditTriggers(QTableWidget.NoEditTriggers) self.table.resizeColumnToContents(0) self.table.resizeColumnToContents(1) self.table.resizeColumnToContents(2) self.table.resizeColumnToContents(3) self.table.resizeColumnToContents(4) self.table.resizeColumnToContents(5) self.table.resizeColumnToContents(6) self.table.resizeColumnToContents(7) self.table.horizontalHeader().setSectionResizeMode( 2, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 3, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 4, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 5, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 6, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 7, QHeaderView.Stretch) layout.addRow(self.table) menu = QMenuBar() export = menu.addMenu("&Export") clear = QAction("Clear data table", self.tool_window.ui_area) clear.triggered.connect(self.clear_table) export.addAction(clear) copy = QAction("&Copy CSV to clipboard", self.tool_window.ui_area) copy.triggered.connect(self.copy_csv) shortcut = QKeySequence(Qt.CTRL + Qt.Key_C) copy.setShortcut(shortcut) export.addAction(copy) save = QAction("&Save CSV...", self.tool_window.ui_area) save.triggered.connect(self.save_csv) #this shortcut interferes with main window's save shortcut #I've tried different shortcut contexts to no avail #thanks Qt... #shortcut = QKeySequence(Qt.CTRL + Qt.Key_S) #save.setShortcut(shortcut) #save.setShortcutContext(Qt.WidgetShortcut) export.addAction(save) delimiter = export.addMenu("Delimiter") comma = QAction("comma", self.tool_window.ui_area, checkable=True) comma.setChecked(self.settings.delimiter == "comma") comma.triggered.connect(lambda *args, delim="comma": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(comma) tab = QAction("tab", self.tool_window.ui_area, checkable=True) tab.setChecked(self.settings.delimiter == "tab") tab.triggered.connect(lambda *args, delim="tab": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(tab) space = QAction("space", self.tool_window.ui_area, checkable=True) space.setChecked(self.settings.delimiter == "space") space.triggered.connect(lambda *args, delim="space": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(space) semicolon = QAction("semicolon", self.tool_window.ui_area, checkable=True) semicolon.setChecked(self.settings.delimiter == "semicolon") semicolon.triggered.connect(lambda *args, delim="semicolon": self. settings.__setattr__("delimiter", delim)) delimiter.addAction(semicolon) add_header = QAction("&Include CSV header", self.tool_window.ui_area, checkable=True) add_header.setChecked(self.settings.include_header) add_header.triggered.connect(self.header_check) export.addAction(add_header) comma.triggered.connect( lambda *args, action=tab: action.setChecked(False)) comma.triggered.connect( lambda *args, action=space: action.setChecked(False)) comma.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) tab.triggered.connect( lambda *args, action=comma: action.setChecked(False)) tab.triggered.connect( lambda *args, action=space: action.setChecked(False)) tab.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) space.triggered.connect( lambda *args, action=comma: action.setChecked(False)) space.triggered.connect( lambda *args, action=tab: action.setChecked(False)) space.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=comma: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=tab: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=space: action.setChecked(False)) menu.setNativeMenuBar(False) self._menu = menu layout.setMenuBar(menu) menu.setVisible(True) self.tool_window.ui_area.setLayout(layout) self.tool_window.manage(None)
class LigandSterimol(ToolInstance): help = "https://github.com/QChASM/SEQCROW/wiki/Ligand-Sterimol-Tool" SESSION_ENDURING = False SESSION_SAVE = False def __init__(self, session, name): super().__init__(session, name) from chimerax.ui import MainToolWindow self.tool_window = MainToolWindow(self) self.settings = _SterimolSettings(self.session, name) self._build_ui() def _build_ui(self): layout = QFormLayout() self.radii_option = QComboBox() self.radii_option.addItems(["Bondi", "UMN"]) ndx = self.radii_option.findText(self.settings.radii, Qt.MatchExactly) self.radii_option.setCurrentIndex(ndx) layout.addRow("radii:", self.radii_option) self.L_option = QComboBox() self.L_option.addItems([ "to centroid of coordinating atoms", "bisect angle between coordinating atoms" ]) ndx = self.L_option.findText(self.settings.L_option, Qt.MatchExactly) self.L_option.setCurrentIndex(ndx) layout.addRow("L axis:", self.L_option) self.sterimol2vec = QGroupBox("Sterimol2Vec") sterimol2vec_layout = QFormLayout(self.sterimol2vec) self.at_L = QDoubleSpinBox() self.at_L.setRange(-10, 30) self.at_L.setDecimals(2) self.at_L.setSingleStep(0.25) self.at_L.setValue(self.settings.at_L) sterimol2vec_layout.addRow("L value:", self.at_L) layout.addRow(self.sterimol2vec) self.sterimol2vec.setCheckable(True) self.sterimol2vec.toggled.connect(lambda x: self.at_L.setEnabled(x)) self.sterimol2vec.setChecked(self.settings.sterimol2vec) self.display_vectors = QCheckBox() self.display_vectors.setChecked(self.settings.display_vectors) layout.addRow("show vectors:", self.display_vectors) self.display_radii = QCheckBox() self.display_radii.setChecked(self.settings.display_radii) layout.addRow("show radii:", self.display_radii) calc_sterimol_button = QPushButton( "calculate parameters for selected ligands") calc_sterimol_button.clicked.connect(self.calc_sterimol) layout.addRow(calc_sterimol_button) self.calc_sterimol_button = calc_sterimol_button remove_sterimol_button = QPushButton("remove Sterimol visualizations") remove_sterimol_button.clicked.connect(self.del_sterimol) layout.addRow(remove_sterimol_button) self.remove_sterimol_button = remove_sterimol_button self.table = QTableWidget() self.table.setColumnCount(8) self.table.setHorizontalHeaderLabels([ 'model', 'coord. atoms', 'B\u2081', 'B\u2082', 'B\u2083', 'B\u2084', 'B\u2085', 'L', ]) self.table.setSelectionBehavior(QTableWidget.SelectRows) self.table.setEditTriggers(QTableWidget.NoEditTriggers) self.table.resizeColumnToContents(0) self.table.resizeColumnToContents(1) self.table.resizeColumnToContents(2) self.table.resizeColumnToContents(3) self.table.resizeColumnToContents(4) self.table.resizeColumnToContents(5) self.table.resizeColumnToContents(6) self.table.resizeColumnToContents(7) self.table.horizontalHeader().setSectionResizeMode( 2, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 3, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 4, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 5, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 6, QHeaderView.Stretch) self.table.horizontalHeader().setSectionResizeMode( 7, QHeaderView.Stretch) layout.addRow(self.table) menu = QMenuBar() export = menu.addMenu("&Export") clear = QAction("Clear data table", self.tool_window.ui_area) clear.triggered.connect(self.clear_table) export.addAction(clear) copy = QAction("&Copy CSV to clipboard", self.tool_window.ui_area) copy.triggered.connect(self.copy_csv) shortcut = QKeySequence(Qt.CTRL + Qt.Key_C) copy.setShortcut(shortcut) export.addAction(copy) save = QAction("&Save CSV...", self.tool_window.ui_area) save.triggered.connect(self.save_csv) #this shortcut interferes with main window's save shortcut #I've tried different shortcut contexts to no avail #thanks Qt... #shortcut = QKeySequence(Qt.CTRL + Qt.Key_S) #save.setShortcut(shortcut) #save.setShortcutContext(Qt.WidgetShortcut) export.addAction(save) delimiter = export.addMenu("Delimiter") comma = QAction("comma", self.tool_window.ui_area, checkable=True) comma.setChecked(self.settings.delimiter == "comma") comma.triggered.connect(lambda *args, delim="comma": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(comma) tab = QAction("tab", self.tool_window.ui_area, checkable=True) tab.setChecked(self.settings.delimiter == "tab") tab.triggered.connect(lambda *args, delim="tab": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(tab) space = QAction("space", self.tool_window.ui_area, checkable=True) space.setChecked(self.settings.delimiter == "space") space.triggered.connect(lambda *args, delim="space": self.settings. __setattr__("delimiter", delim)) delimiter.addAction(space) semicolon = QAction("semicolon", self.tool_window.ui_area, checkable=True) semicolon.setChecked(self.settings.delimiter == "semicolon") semicolon.triggered.connect(lambda *args, delim="semicolon": self. settings.__setattr__("delimiter", delim)) delimiter.addAction(semicolon) add_header = QAction("&Include CSV header", self.tool_window.ui_area, checkable=True) add_header.setChecked(self.settings.include_header) add_header.triggered.connect(self.header_check) export.addAction(add_header) comma.triggered.connect( lambda *args, action=tab: action.setChecked(False)) comma.triggered.connect( lambda *args, action=space: action.setChecked(False)) comma.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) tab.triggered.connect( lambda *args, action=comma: action.setChecked(False)) tab.triggered.connect( lambda *args, action=space: action.setChecked(False)) tab.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) space.triggered.connect( lambda *args, action=comma: action.setChecked(False)) space.triggered.connect( lambda *args, action=tab: action.setChecked(False)) space.triggered.connect( lambda *args, action=semicolon: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=comma: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=tab: action.setChecked(False)) semicolon.triggered.connect( lambda *args, action=space: action.setChecked(False)) menu.setNativeMenuBar(False) self._menu = menu layout.setMenuBar(menu) menu.setVisible(True) self.tool_window.ui_area.setLayout(layout) self.tool_window.manage(None) def clear_table(self): are_you_sure = QMessageBox.question( None, "Clear table?", "Are you sure you want to clear the data table?", ) if are_you_sure != QMessageBox.Yes: return self.table.setRowCount(0) def calc_sterimol(self, *args): self.settings.radii = self.radii_option.currentText() self.settings.display_radii = self.display_radii.checkState( ) == Qt.Checked self.settings.display_vectors = self.display_vectors.checkState( ) == Qt.Checked self.settings.at_L = self.at_L.value() self.settings.sterimol2vec = self.sterimol2vec.isChecked() self.settings.L_option = self.L_option.currentText() targets, neighbors, datas = sterimol_cmd( self.session, selected_atoms(self.session), radii=self.radii_option.currentText(), showVectors=self.display_vectors.checkState() == Qt.Checked, showRadii=self.display_radii.checkState() == Qt.Checked, return_values=True, at_L=self.at_L.value() if self.sterimol2vec.isChecked() else None, bisect_L=self.L_option.currentText() == "bisect angle between coordinating atoms", ) if len(targets) == 0: return if self.settings.delimiter == "comma": delim = "," elif self.settings.delimiter == "space": delim = " " elif self.settings.delimiter == "tab": delim = "\t" elif self.settings.delimiter == "semicolon": delim = ";" # self.table.setRowCount(0) for t, b, data in zip(targets, neighbors, datas): row = self.table.rowCount() self.table.insertRow(row) targ = QTableWidgetItem() targ.setData(Qt.DisplayRole, t) self.table.setItem(row, 0, targ) neigh = QTableWidgetItem() neigh.setData(Qt.DisplayRole, delim.join(b)) self.table.setItem(row, 1, neigh) l = np.linalg.norm(data["L"][1] - data["L"][0]) b1 = np.linalg.norm(data["B1"][1] - data["B1"][0]) b2 = np.linalg.norm(data["B2"][1] - data["B2"][0]) b3 = np.linalg.norm(data["B3"][1] - data["B3"][0]) b4 = np.linalg.norm(data["B4"][1] - data["B4"][0]) b5 = np.linalg.norm(data["B5"][1] - data["B5"][0]) li = QTableWidgetItem() li.setData(Qt.DisplayRole, "%.2f" % l) self.table.setItem(row, 7, li) b1i = QTableWidgetItem() b1i.setData(Qt.DisplayRole, "%.2f" % b1) self.table.setItem(row, 2, b1i) b2i = QTableWidgetItem() b2i.setData(Qt.DisplayRole, "%.2f" % b2) self.table.setItem(row, 3, b2i) b3i = QTableWidgetItem() b3i.setData(Qt.DisplayRole, "%.2f" % b3) self.table.setItem(row, 4, b3i) b4i = QTableWidgetItem() b4i.setData(Qt.DisplayRole, "%.2f" % b4) self.table.setItem(row, 5, b4i) b5i = QTableWidgetItem() b5i.setData(Qt.DisplayRole, "%.2f" % b5) self.table.setItem(row, 6, b5i) for i in range(0, 7): if i == 1: continue self.table.resizeColumnToContents(i) def header_check(self, state): """user has [un]checked the 'include header' option on the menu""" if state: self.settings.include_header = True else: self.settings.include_header = False def get_csv(self): if self.settings.delimiter == "comma": delim = "," elif self.settings.delimiter == "space": delim = " " elif self.settings.delimiter == "tab": delim = "\t" elif self.settings.delimiter == "semicolon": delim = ";" if self.settings.include_header: s = delim.join([ "substituent_atom", "bonded_atom", "B1", "B2", "B3", "B4", "B5", "L" ]) s += "\n" else: s = "" for i in range(0, self.table.rowCount()): s += delim.join([ item.data(Qt.DisplayRole) for item in [self.table.item(i, j) for j in range(0, 8)] ]) s += "\n" return s def copy_csv(self): app = QApplication.instance() clipboard = app.clipboard() csv = self.get_csv() clipboard.setText(csv) self.session.logger.status("copied to clipboard") def save_csv(self): """save data on current tab to CSV file""" filename, _ = QFileDialog.getSaveFileName(filter="CSV Files (*.csv)") if filename: s = self.get_csv() with open(filename, 'w') as f: f.write(s.strip()) self.session.logger.status("saved to %s" % filename) def del_sterimol(self): for model in self.session.models.list(type=Generic3DModel): if model.name.startswith("Sterimol"): model.delete() def display_help(self): """Show the help for this tool in the help viewer.""" from chimerax.core.commands import run run(self.session, 'open %s' % self.help if self.help is not None else "")
def _build_ui(self): layout = QGridLayout() tab_widget = QTabWidget() layout.addWidget(tab_widget) structure_widget = QWidget() structure_layout = QGridLayout(structure_widget) tab_widget.addTab(structure_widget, "structure") self.structure_source = QComboBox() self.structure_source.addItems( ["AARON template", "file", "coordination complexes", "SMILES"]) structure_layout.addWidget(QLabel("structure source:"), 0, 0, 1, 1, Qt.AlignLeft | Qt.AlignVCenter) structure_layout.addWidget( self.structure_source, 0, 1, 1, 1, ) open_button = QPushButton("open") open_button.clicked.connect(self.open_template) structure_layout.addWidget( open_button, 0, 2, 1, 1, ) # SMILES options self.smiles_options = QGroupBox("SMILES options") smiles_layout = QFormLayout(self.smiles_options) structure_layout.addWidget(self.smiles_options, 1, 0, 1, 3, Qt.AlignTop | Qt.AlignHCenter) self.smiles_line = QLineEdit() smiles_layout.addRow("SMILES string:", self.smiles_line) self.smiles_options.setVisible( self.structure_source.currentText() == "SMILES") self.structure_source.currentTextChanged.connect( lambda text: self.smiles_options.setVisible(text == "SMILES")) # coordination complexes options self.coord_comp_options = QGroupBox("Coordination Complex Options") coord_layout = QFormLayout(self.coord_comp_options) structure_layout.addWidget(self.coord_comp_options, 1, 0, 1, 3, Qt.AlignTop | Qt.AlignHCenter) create_coord_items(self, coord_layout, allow_minimization=False, default_ele="Pd") self.coord_comp_options.setVisible( self.structure_source.currentText() == "coordination complexes") self.structure_source.currentTextChanged.connect( lambda text: self.coord_comp_options.setVisible( text == "coordination complexes")) # aaron template options self.aaron_options = QGroupBox("AARON template structures") aaron_layout = QFormLayout(self.aaron_options) structure_layout.addWidget(self.aaron_options, 1, 0, 1, 3, Qt.AlignTop | Qt.AlignHCenter) self.aaron_options.setVisible( self.structure_source.currentText() == "AARON template") self.structure_source.currentTextChanged.connect( lambda text: self.aaron_options.setVisible(text == "AARON template" )) # file options self.file_options = QGroupBox("single file options") file_layout = QFormLayout(self.file_options) structure_layout.addWidget(self.file_options, 1, 0, 1, 3, Qt.AlignTop | Qt.AlignHCenter) file_widget = QWidget() file_browse_layout = QGridLayout(file_widget) self.template_file = QLineEdit() file_browse_layout.addWidget(self.template_file, 0, 0, 1, 1, Qt.AlignCenter) browse_button = QPushButton("browse...") # browse_button.clicked.connect(self.browse_file_template) file_browse_layout.addWidget(browse_button, 0, 1, 1, 1, Qt.AlignCenter) file_browse_layout.setColumnStretch(0, 1) file_browse_layout.setColumnStretch(1, 0) margins = file_browse_layout.contentsMargins() file_browse_layout.setContentsMargins(margins.left(), 0, margins.right(), 0) file_layout.addRow("file:", file_widget) self.file_options.setVisible( self.structure_source.currentText() == "file") self.structure_source.currentTextChanged.connect( lambda text: self.file_options.setVisible(text == "file")) self.optimize_template = QCheckBox() self.optimize_template.setCheckState(Qt.Checked) structure_layout.addWidget( QLabel("optimize template:"), 2, 0, 1, 1, Qt.AlignLeft | Qt.AlignVCenter, ) structure_layout.addWidget( self.optimize_template, 2, 1, 1, 2, Qt.AlignLeft | Qt.AlignVCenter, ) structure_layout.setColumnStretch(0, 0) structure_layout.setColumnStretch(1, 1) structure_layout.setColumnStretch(2, 0) # structure changes changes_widget = QWidget() changes_layout = QGridLayout(changes_widget) tab_widget.addTab(changes_widget, "changes") # HPC settings hpc_widget = QWidget() hpc_layout = QGridLayout(hpc_widget) tab_widget.addTab(hpc_widget, "HPC") # theory settings theory_widget = QWidget() theory_layout = QGridLayout(theory_widget) tab_widget.addTab(theory_widget, "theory") # results results_widget = QWidget() results_layout = QGridLayout(results_widget) tab_widget.addTab(results_widget, "results") self.tool_window.ui_area.setLayout(layout) self.tool_window.manage(None)
class AttributeEditor(base.BaseWidget, object): def __init__(self, name='AttributeEditor', label='Attribute Editor', parent=None): self._label = label self._objects = list() super(AttributeEditor, self).__init__(parent=parent) self.setObjectName(name) def get_objects(self): return self._objects objects = property(get_objects) def ui(self): super(AttributeEditor, self).ui() self._main_group = QGroupBox() self._main_group.setProperty('class', 'attr_main_group') self._main_group.setFlat(False) self._main_group.setTitle('') self._main_group_layout = self.get_attributes_layout() self._main_group.setLayout(self._main_group_layout) scroll_area = QScrollArea() scroll_area.setWidgetResizable(True) scroll_area.setStyleSheet( 'QScrollArea { background-color: rgb(57,57,57);}') scroll_area.setVerticalScrollBarPolicy(Qt.ScrollBarAsNeeded) scroll_area.setWidget(self._main_group) self.main_layout.addWidget(scroll_area) self.setContextMenuPolicy(Qt.CustomContextMenu) self.customContextMenuRequested.connect(self._on_create_context_menu) def get_attributes_layout(self): """ Returns layout used for the attributes :return: QLayout """ attributes_layout = layouts.HorizontalLayout(margins=(5, 5, 5, 5)) attributes_layout.setAlignment(Qt.AlignTop) return attributes_layout def set_title(self, new_title): self._main_group.setTitle(new_title) def clear_layout(self, reset_title=True): """ Clears main layout and resetes editor title """ qtutils.clear_layout(self._main_group_layout) if reset_title: self._main_group.setTitle('') def _build_layout(self): pass def _on_create_context_menu(self): pass
def create_coord_items(tool, layout, allow_minimization=True, default_ele="Ca"): """ add widgets to the layout and set appropriate attributes for tool this is used by this tool and the AaronJr input builder """ tool.element = ElementButton(default_ele, single_state=True) tool.element.clicked.connect(lambda *args, t=tool: open_ptable(t)) layout.addRow("element:", tool.element) tool.vsepr = QComboBox() tool.vsepr.addItems([ "trigonal pyramidal", # 1 "tetrahedral", # 2 "seesaw", # 3 "square planar", # 4 "trigonal bipyramidal", # 5 "square pyramidal", # 6 "pentagonal", # 7 "octahedral", # 8 "hexagonal", # 9 "trigonal prismatic", #10 "pentagonal pyramidal", #11 "capped octahedral", #12 "capped trigonal prismatic", #13 "heptagonal", #14 "hexagonal pyramidal", #15 "pentagonal bipyramidal", #16 ]) tool.vsepr.setCurrentIndex(7) tool.vsepr.insertSeparator(11) tool.vsepr.insertSeparator(7) tool.vsepr.insertSeparator(4) layout.addRow("geometry:", tool.vsepr) if allow_minimization: tool.minimize = QCheckBox() tool.minimize.setCheckState(Qt.Checked) tool.minimize.setToolTip("rotate substituents on ligands to mitigate steric clashing") layout.addRow("relax ligands:", tool.minimize) ligand_box = QGroupBox("ligands") ligand_layout = QFormLayout(ligand_box) layout.addRow(ligand_box) tool.ligand_table = QTableWidget() tool.ligand_table.setColumnCount(3) tool.ligand_table.setHorizontalHeaderLabels(["name", "C\u2082-symmetric", "remove"]) tool.ligand_table.cellClicked.connect( lambda row, column, t=tool:ligand_table_clicked(t, row, column) ) tool.ligand_table.setEditTriggers(QTableWidget.NoEditTriggers) add_ligand(tool) tool.ligand_table.resizeColumnToContents(0) tool.ligand_table.resizeColumnToContents(1) tool.ligand_table.resizeColumnToContents(2) tool.ligand_table.horizontalHeader().setStretchLastSection(False) tool.ligand_table.horizontalHeader().setSectionResizeMode(0, QHeaderView.Stretch) tool.ligand_table.horizontalHeader().setSectionResizeMode(1, QHeaderView.Fixed) tool.ligand_table.horizontalHeader().setSectionResizeMode(2, QHeaderView.Fixed) ligand_layout.addRow(tool.ligand_table)
def ui(self): super(NameIt, self).ui() tools_toolbar = toolbar.ToolBar('Main ToolBar', parent=self) tools_toolbar.setMovable(False) # tools_toolbar.setAllowedAreas(Qt.TopToolBarArea | Qt.BottomToolBarArea) self.main_layout.addWidget(tools_toolbar) refresh_btn = buttons.BaseToolButton(parent=tools_toolbar) refresh_btn.setIcon(resources.icon('refresh')) refresh_btn.clicked.connect(self._on_refresh) self._refresh_btn = tools_toolbar.addWidget(refresh_btn) self._refresh_btn.setEnabled(False) save_btn = buttons.BaseToolButton(parent=tools_toolbar) save_btn.setIcon(resources.icon('save')) save_btn.clicked.connect(self._on_save) self._save_btn = tools_toolbar.addWidget(save_btn) self._save_btn.setEnabled(False) if self._is_renamer_tool_available(): renamer_btn = buttons.BaseToolButton(parent=tools_toolbar) renamer_btn.setIcon(resources.icon('rename')) renamer_btn.clicked.connect(self._on_open_renamer_tool) tools_toolbar.addWidget(renamer_btn) self._name_file_line = directory.SelectFile(label_text='Naming File', parent=tools_toolbar) tools_toolbar.addWidget(self._name_file_line) base_layout = layouts.HorizontalLayout(spacing=0, margins=(0, 0, 0, 0)) self.main_layout.addLayout(base_layout) panels_splitter = QSplitter(parent=self) panels_splitter.setSizePolicy(QSizePolicy.Expanding, QSizePolicy.Expanding) base_layout.addWidget(panels_splitter) left_panel_widget = QWidget() left_panel_layout = layouts.VerticalLayout(margins=(5, 0, 5, 0)) left_panel_widget.setLayout(left_panel_layout) panels_splitter.addWidget(left_panel_widget) # Tab Widget rules_tab = QWidget() tokens_tab = QWidget() templates_tab = QWidget() templates_tokens_tab = QWidget() self.tabs = tabs.BaseTabWidget() self.tabs.addTab(rules_tab, 'Rules') self.tabs.addTab(tokens_tab, 'Tokens') self.tabs.addTab(templates_tab, 'Templates') self.tabs.addTab(templates_tokens_tab, 'Templates Tokens') left_panel_layout.addWidget(self.tabs) # Rules Tab rules_main_layout = layouts.VerticalLayout(spacing=0, margins=(5, 5, 5, 5)) self.rules_list = QListWidget() rules_main_layout.addWidget(self.rules_list) left_panel_buttons_layout_rules = layouts.HorizontalLayout(margins=(5, 5, 5, 0)) rules_main_layout.addLayout(left_panel_buttons_layout_rules) self.add_rule_btn = buttons.BaseButton(parent=self) self.remove_rule_btn = buttons.BaseButton(parent=self) self.add_rule_btn.setIcon(resources.icon('plus')) self.remove_rule_btn.setIcon(resources.icon('minus')) left_panel_buttons_layout_rules.addStretch() left_panel_buttons_layout_rules.addWidget(self.add_rule_btn) left_panel_buttons_layout_rules.addWidget(self.remove_rule_btn) rules_tab.setLayout(rules_main_layout) # Tokens Tab tokens_main_layout = layouts.VerticalLayout(margins=(5, 5, 5, 5)) tokens_main_layout.setSpacing(0) self.tokens_list = QListWidget() tokens_main_layout.addWidget(self.tokens_list) left_panel_buttons_layout_tokens = layouts.HorizontalLayout( margins=(5, 5, 5, 0)) tokens_main_layout.addLayout(left_panel_buttons_layout_tokens) self.add_token_btn = buttons.BaseButton(parent=self) self.remove_token_btn = buttons.BaseButton(parent=self) self.add_token_btn.setIcon(resources.icon('plus')) self.remove_token_btn.setIcon(resources.icon('minus')) left_panel_buttons_layout_tokens.addStretch() left_panel_buttons_layout_tokens.addWidget(self.add_token_btn) left_panel_buttons_layout_tokens.addWidget(self.remove_token_btn) tokens_tab.setLayout(tokens_main_layout) # Templates Tab templates_main_layout = layouts.VerticalLayout(spacing=0, margins=(5, 5, 5, 5)) self.templates_list = QListWidget() templates_main_layout.addWidget(self.templates_list) left_panel_buttons_layout_templates = layouts.HorizontalLayout( margins=(5, 5, 5, 0)) templates_main_layout.addLayout(left_panel_buttons_layout_templates) self.add_template_btn = buttons.BaseButton(parent=self) self.remove_template_btn = buttons.BaseButton(parent=self) self.add_template_btn.setIcon(resources.icon('plus')) self.remove_template_btn.setIcon(resources.icon('minus')) left_panel_buttons_layout_templates.addStretch() left_panel_buttons_layout_templates.addWidget(self.add_template_btn) left_panel_buttons_layout_templates.addWidget(self.remove_template_btn) templates_tab.setLayout(templates_main_layout) # Template Tokens Tab templates_tokens_main_layout = layouts.VerticalLayout(spacing=0, margins=(5, 5, 5, 5)) self.template_tokens_list = QListWidget() templates_tokens_main_layout.addWidget(self.template_tokens_list) left_panel_buttons_layout_templates_tokens = layouts.HorizontalLayout( margins=(5, 5, 5, 0)) left_panel_buttons_layout_templates_tokens.setContentsMargins( 5, 5, 5, 0) templates_tokens_main_layout.addLayout( left_panel_buttons_layout_templates_tokens) self.add_template_token_btn = buttons.BaseButton(parent=self) self.remove_template_token_btn = buttons.BaseButton(parent=self) self.add_template_token_btn.setIcon(resources.icon('plus')) self.remove_template_token_btn.setIcon(resources.icon('minus')) left_panel_buttons_layout_templates_tokens.addStretch() left_panel_buttons_layout_templates_tokens.addWidget( self.add_template_token_btn) left_panel_buttons_layout_templates_tokens.addWidget( self.remove_template_token_btn) templates_tokens_tab.setLayout(templates_tokens_main_layout) # === PROPERTIES === # main_group = QGroupBox('Properties') panels_splitter.addWidget(main_group) self.group_layout = layouts.VerticalLayout(spacing=0, margins=(5, 5, 5, 5)) main_group.setLayout(self.group_layout) # Rules Panel self.rules_widget = QWidget(self) rules_layout = layouts.GridLayout() self.rules_widget.setLayout(rules_layout) expression_lbl = label.BaseLabel('Expression', parent=self) self.expression_line = lineedit.BaseLineEdit(parent=self) self.expression_btn = buttons.BaseButton(' <', parent=self) self.expression_btn.setEnabled(False) self.expression_btn.setStyleSheet( "QPushButton::menu-indicator{image:url(none.jpg);}") self.expression_menu = QMenu(self) self.expression_btn.setMenu(self.expression_menu) iterator_lbl = label.BaseLabel('Iterator', parent=self) self.iterator_cbx = combobox.BaseComboBox(parent=self) for it_format in [ '@', '@^', '#', '##', '###', '####', '#####', 'None' ]: self.iterator_cbx.addItem(it_format) description_rule_lbl = label.BaseLabel('Description', parent=self) self.description_rule_text = QTextEdit(parent=self) self.group_layout.addWidget(self.rules_widget) rules_layout.addWidget(expression_lbl, 0, 0, Qt.AlignRight) rules_layout.addWidget(self.expression_line, 0, 1) rules_layout.addWidget(self.expression_btn, 0, 2) rules_layout.addWidget(iterator_lbl, 1, 0, Qt.AlignRight | Qt.AlignTop) rules_layout.addWidget(self.iterator_cbx, 1, 1, 1, 2) rules_layout.addWidget(description_rule_lbl, 2, 0, Qt.AlignRight | Qt.AlignTop) rules_layout.addWidget(self.description_rule_text, 2, 1, 1, 2) # Tokens Panel self.tokens_widget = QWidget(parent=self) tokens_layout = layouts.GridLayout() self.tokens_widget.setLayout(tokens_layout) values_lbl = label.BaseLabel('Values') data = {'key': list(), 'value': list()} self.values_table = TokensTable(data, 0, 2) self.values_table.setSizePolicy(QSizePolicy.Expanding, QSizePolicy.Expanding) values_buttons_layout = layouts.HorizontalLayout(margins=(5, 5, 5, 0)) self.add_key_value_btn = buttons.BaseButton(parent=self) self.remove_key_value_btn = buttons.BaseButton(parent=self) self.add_key_value_btn.setIcon(resources.icon('plus')) self.remove_key_value_btn.setIcon(resources.icon('minus')) values_buttons_layout.addWidget(self.add_key_value_btn) values_buttons_layout.addWidget(self.remove_key_value_btn) values_buttons_layout.addStretch() default_lbl = label.BaseLabel('Default', parent=self) self.default_cbx = combobox.BaseComboBox(parent=self) description_tokens_lbl = label.BaseLabel('Description', parent=self) self.description_token_text = QTextEdit(parent=self) self.group_layout.addWidget(self.tokens_widget) self.tokens_widget.hide() tokens_layout.addWidget(values_lbl, 0, 0, Qt.AlignRight | Qt.AlignTop) tokens_layout.addWidget(self.values_table, 0, 1, 2, 1) tokens_layout.addLayout(values_buttons_layout, 0, 2) tokens_layout.addWidget(default_lbl, 4, 0, Qt.AlignRight) tokens_layout.addWidget(self.default_cbx, 4, 1, 1, 2) tokens_layout.addWidget(description_tokens_lbl, 5, 0, Qt.AlignRight | Qt.AlignTop) tokens_layout.addWidget(self.description_token_text, 5, 1, 1, 2) # Templates Panel self.templates_widget = QWidget(parent=self) templates_layout = layouts.VerticalLayout() self.templates_widget.setLayout(templates_layout) pattern_layout = layouts.HorizontalLayout(spacing=5, margins=(5, 5, 5, 5)) pattern_lbl = label.BaseLabel('Pattern: ', parent=self) self.pattern_line = lineedit.BaseLineEdit(parent=self) pattern_layout.addWidget(pattern_lbl) pattern_layout.addWidget(self.pattern_line) templates_layout.addLayout(pattern_layout) templates_layout.addLayout(dividers.DividerLayout()) self.template_tokens_layout = layouts.GridLayout() self.template_tokens_layout.setAlignment(Qt.AlignTop) template_tokens_frame = QFrame(parent=self) template_tokens_frame.setFrameShape(QFrame.StyledPanel) template_tokens_frame.setFrameShadow(QFrame.Sunken) template_tokens_frame.setLayout(self.template_tokens_layout) templates_layout.addWidget(template_tokens_frame) self.group_layout.addWidget(self.templates_widget) self.templates_widget.hide() # Templates Tokens Panel self.templates_tokens_widget = QWidget(parent=self) templates_tokens_layout = layouts.VerticalLayout() self.templates_tokens_widget.setLayout(templates_tokens_layout) description_templates_token_layout = layouts.HorizontalLayout( spacing=5, margins=(5, 5, 5, 5)) description_tokens_layout = layouts.VerticalLayout() description_templates_token_lbl = label.BaseLabel('Description: ', parent=self) description_tokens_layout.addWidget(description_templates_token_lbl) description_tokens_layout.addStretch() self.description_templates_token_text = QTextEdit(parent=self) description_templates_token_layout.addLayout(description_tokens_layout) description_templates_token_layout.addWidget( self.description_templates_token_text) templates_tokens_layout.addLayout(description_templates_token_layout) self.group_layout.addWidget(self.templates_tokens_widget) self.templates_tokens_widget.hide() # Initialize database self._init_db() # First update of the UI self.update_expression_menu() self.update_tokens_properties_state() self.update_rules_properties_state() self.update_templates_properties_state()