def __init__(self, page, parent=None):
super(HelpForm, self).__init__(parent)
self.setAttribute(Qt.WA_DeleteOnClose)
self.setAttribute(Qt.WA_GroupLeader)
backAction = QAction(QIcon(":/back.png"), "&Back", self)
backAction.setShortcut(QKeySequence.Back)
homeAction = QAction(QIcon(":/home.png"), "&Home", self)
homeAction.setShortcut("Home")
self.pageLabel = QLabel()
toolBar = QToolBar()
toolBar.addAction(backAction)
toolBar.addAction(homeAction)
toolBar.addWidget(self.pageLabel)
self.textBrowser = QTextBrowser()
layout = QVBoxLayout()
layout.addWidget(toolBar)
layout.addWidget(self.textBrowser, 1)
self.setLayout(layout)
backAction.triggered.connect(self.tbackward)
homeAction.triggered.connect(self.thome)
self.textBrowser.sourceChanged.connect(self.updatePageTitle)
self.textBrowser.setSearchPaths([":/help"])
self.textBrowser.setSource(QUrl(page))
self.resize(400, 600)
self.setWindowTitle("{0} Help".format(QApplication.applicationName()))
def init_ui(self):
self.text_edit = QTextEdit(self)
self.setCentralWidget(self.text_edit)
font = QFont("Menlo", 12)
# TODO: Create a layout and change the line spacing
#spacing = QFontMetrics(font).lineSpacing()
self.text_edit.setFont(font)
self.highlighter = Highlighter(self.text_edit.document(), DEFAULT_RULES, DEFAULT_STYLE)
#print("Highlighter doc: {}".format(self.text_edit.document()))
menu_bar = self.menuBar()
m_file = menu_bar.addMenu("File")
i_open = QAction("Open", self)
i_open.setShortcut('Ctrl+O')
i_open.triggered.connect(self.on_open)
m_file.addAction(i_open)
self.setGeometry(300, 300, 350, 300)
self.setWindowTitle("tea")
def _build_ui(self):
layout = QFormLayout()
self.cone_option = QComboBox()
self.cone_option.addItems(["Tolman (Unsymmetrical)", "Exact"])
ndx = self.cone_option.findText(self.settings.cone_option,
Qt.MatchExactly)
self.cone_option.setCurrentIndex(ndx)
layout.addRow("method:", self.cone_option)
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.display_cone = QCheckBox()
self.display_cone.setChecked(self.settings.display_cone)
layout.addRow("show cone:", self.display_cone)
self.display_radii = QCheckBox()
self.display_radii.setChecked(self.settings.display_radii)
layout.addRow("show radii:", self.display_radii)
set_ligand_button = QPushButton("set ligand to current selection")
set_ligand_button.clicked.connect(self.set_ligand)
layout.addRow(set_ligand_button)
self.set_ligand_button = set_ligand_button
calc_cone_button = QPushButton(
"calculate cone angle for ligand on selected center")
calc_cone_button.clicked.connect(self.calc_cone)
layout.addRow(calc_cone_button)
self.calc_cone_button = calc_cone_button
remove_cone_button = QPushButton("remove cone visualizations")
remove_cone_button.clicked.connect(self.del_cone)
layout.addRow(remove_cone_button)
self.remove_cone_button = remove_cone_button
self.table = QTableWidget()
self.table.setColumnCount(3)
self.table.setHorizontalHeaderLabels([
'model',
'center',
'cone angle (°)',
])
self.table.setSelectionBehavior(QTableWidget.SelectRows)
self.table.setEditTriggers(QTableWidget.NoEditTriggers)
self.table.resizeColumnToContents(0)
self.table.resizeColumnToContents(1)
self.table.resizeColumnToContents(2)
self.table.horizontalHeader().setSectionResizeMode(
2, 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 _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 ScriptEditorView(window.BaseWindow, object):
lastTabClosed = Signal()
scriptSaved = Signal(str)
def __init__(self, model, controller, parent=None):
self._model = model or script_model.ScriptEditorModel()
self._controller = controller or script_controller.ScriptEditorController(
model=self._model)
super(ScriptEditorView, self).__init__(parent=parent)
self._controller.update_namespace(
{'self_output': self._output_console})
# self._load_settings()
self.refresh()
# self._process_args()
# =================================================================================================================
# OVERRIDES
# =================================================================================================================
@property
def model(self):
return self._model
# =================================================================================================================
# OVERRIDES
# =================================================================================================================
def ui(self):
super(ScriptEditorView, self).ui()
self._stack = stack.SlidingOpacityStackedWidget(parent=self)
main_splitter = QSplitter(Qt.Vertical, parent=self)
self._output_console = console.OutputConsole(parent=self)
# NOTE: Scripts Tab MUST pass ScriptEditor as parent because internally some ScriptEditor functions
# NOTE: are connected to some signals. If we don't do this Maya will crash when opening new Script Editors :)
self._scripts_tab = script.ScriptsTab(controller=self._controller,
parent=self)
main_splitter.addWidget(self._output_console)
main_splitter.addWidget(self._scripts_tab)
self._menu_bar = self._setup_menubar()
self._tool_bar = self._setup_toolbar()
self._tool_bar_divider = dividers.Divider()
# Empty widget
empty_widget = QWidget(self)
empty_layout = layouts.HorizontalLayout(spacing=5,
margins=(5, 5, 5, 5))
empty_widget.setLayout(empty_layout)
main_empty_layout = layouts.VerticalLayout(spacing=5,
margins=(5, 5, 5, 5))
self._empty_label = label.BaseLabel('No Scripts Opened',
parent=self).h4().strong()
self._empty_label.setAlignment(Qt.AlignCenter)
main_empty_layout.addStretch()
main_empty_layout.addWidget(self._empty_label)
main_empty_layout.addStretch()
empty_layout.addStretch()
empty_layout.addLayout(main_empty_layout)
empty_layout.addStretch()
self._stack.addWidget(empty_widget)
self._stack.addWidget(main_splitter)
self.main_layout.addWidget(self._menu_bar)
self.main_layout.addWidget(self._tool_bar)
self.main_layout.addWidget(self._tool_bar_divider)
self.main_layout.addWidget(self._stack)
def setup_signals(self):
self._scripts_tab.lastTabClosed.connect(self.lastTabClosed.emit)
self._output_console.outputTextChanged.connect(
self._controller.set_output_text)
self._scripts_tab.currentChanged.connect(self._on_current_tab_changed)
self._scripts_tab.selectionChanged.connect(self._on_selection_changed)
self._scripts_tab.scriptTextChanged.connect(
self._on_script_text_changed)
self._model.consoleVisibleChanged.connect(
self._on_console_visible_changed)
self._model.toolbarVisibleChanged.connect(
self._on_toolbar_visible_changed)
self._model.menubarVisibleChanged.connect(
self._on_menubar_visible_changed)
self._model.sessionPathChanged.connect(self._on_session_changed)
self._model.currentScriptChanged.connect(
self._on_current_script_changed)
self._model.currentTextChanged.connect(self._on_current_text_changed)
self._model.outputTextChanged.connect(self._on_output_text_changed)
self._model.scriptOpened.connect(self._on_script_opened)
self._model.scriptSaved.connect(self._on_script_saved)
self._model.scriptClosed.connect(self._on_script_closed)
def eventFilter(self, obj, event):
if event.type() in (QEvent.Move, QEvent.Resize):
self._adjust_completers()
return super(ScriptEditorView, self).eventFilter(obj, event)
def closeEvent(self, event):
# self.save_current_session()
# self._save_settings()
super(ScriptEditorView, self).closeEvent(event)
# =================================================================================================================
# BASE
# =================================================================================================================
def refresh(self):
self._update_session()
self._execute_selected_action.setEnabled(
bool(self._model.selected_text))
self._output_console.setVisible(self._model.console_visible)
self._tool_bar.setVisible(self._model.toolbar_visible)
self._tool_bar_divider.setVisible(self._model.toolbar_visible)
self._menu_bar.setVisible(self._model.menubar_visible)
self._refresh_stack()
# =================================================================================================================
# INTERNAL
# =================================================================================================================
def _setup_menubar(self):
"""
Internal function that setups menu bar for the widget
:return:
"""
menubar = self.menuBar()
save_icon = resources.icon('save')
load_icon = resources.icon('open_folder')
play_icon = resources.icon('play')
clear_icon = resources.icon('delete')
resume_icon = resources.icon('resume')
undo_icon = resources.icon('undo')
redo_icon = resources.icon('redo')
copy_icon = resources.icon('copy')
cut_icon = resources.icon('cut')
paste_icon = resources.icon('paste')
tab_icon = resources.icon('tab')
quote_icon = resources.icon('quote')
rename_icon = resources.icon('rename')
keyboard_icon = resources.icon('keyboard')
help_icon = resources.icon('help')
file_menu = QMenu('File', menubar)
menubar.addMenu(file_menu)
save_session_action = QAction(save_icon, 'Save Session', file_menu)
load_script_action = QAction(load_icon, 'Load Script', file_menu)
save_script_action = QAction(save_icon, 'Save Script', file_menu)
file_menu.addAction(save_session_action)
file_menu.addAction(load_script_action)
file_menu.addAction(save_script_action)
load_script_action.setShortcut('Ctrl+O')
# load_script_action.setShortcutContext(Qt.WidgetShortcut)
save_script_action.setShortcut('Ctrl+S')
# save_script_action.setShortcutContext(Qt.WidgetShortcut)
edit_menu = QMenu('Edit', self)
menubar.addMenu(edit_menu)
undo_action = QAction(undo_icon, 'Undo', edit_menu)
redo_action = QAction(redo_icon, 'Redo', edit_menu)
copy_action = QAction(copy_icon, 'Copy', edit_menu)
cut_action = QAction(cut_icon, 'Cut', edit_menu)
paste_action = QAction(paste_icon, 'Paste', edit_menu)
tab_to_spaces_action = QAction(tab_icon, 'Tab to Spaces', edit_menu)
comment_action = QAction(quote_icon, 'Comment', edit_menu)
find_and_replace = QAction(rename_icon, 'Find and Replace', edit_menu)
edit_menu.addAction(undo_action)
edit_menu.addAction(redo_action)
edit_menu.addSeparator()
edit_menu.addAction(copy_action)
edit_menu.addAction(cut_action)
edit_menu.addAction(paste_action)
edit_menu.addSeparator()
edit_menu.addAction(tab_to_spaces_action)
edit_menu.addAction(comment_action)
edit_menu.addAction(find_and_replace)
run_menu = QMenu('Run', self)
menubar.addMenu(run_menu)
self._execute_all_action = QAction(play_icon, 'Execute All', run_menu)
self._execute_all_action.setShortcut('Ctrl+Shift+Return')
self._execute_all_action.setShortcutContext(Qt.ApplicationShortcut)
self._execute_selected_action = QAction(resume_icon,
'Execute Selected', run_menu)
self._execute_selected_action.setShortcut('Ctrl+Return')
self._execute_selected_action.setShortcutContext(
Qt.WidgetWithChildrenShortcut)
self._clear_output_action = QAction(clear_icon, 'Clear Output',
run_menu)
run_menu.addAction(self._execute_all_action)
run_menu.addAction(self._execute_selected_action)
run_menu.addAction(self._clear_output_action)
help_menu = QMenu('Help', self)
menubar.addMenu(help_menu)
show_shortcuts_action = QAction(keyboard_icon, 'Show Shortcuts',
help_menu)
print_help_action = QAction(help_icon, 'Print Help', help_menu)
help_menu.addAction(show_shortcuts_action)
help_menu.addSeparator()
help_menu.addAction(print_help_action)
undo_action.setShortcut('Ctrl+Z')
undo_action.setShortcutContext(Qt.WidgetShortcut)
redo_action.setShortcut('Ctrl+Y')
redo_action.setShortcutContext(Qt.WidgetShortcut)
copy_action.setShortcut('Ctrl+C')
copy_action.setShortcutContext(Qt.WidgetShortcut)
cut_action.setShortcut('Ctrl+X')
cut_action.setShortcutContext(Qt.WidgetShortcut)
paste_action.setShortcut('Ctrl+V')
paste_action.setShortcutContext(Qt.WidgetShortcut)
comment_action.setShortcut(QKeySequence(Qt.ALT + Qt.Key_Q))
comment_action.setShortcutContext(Qt.WidgetShortcut)
self._execute_all_action.triggered.connect(
self._controller.execute_script)
self._execute_selected_action.triggered.connect(
partial(self._controller.execute_script, True))
self._clear_output_action.triggered.connect(
partial(self._controller.set_output_text, ''))
# open_settings_folder_action.triggered.connect(self._open_settings)
# show_shortcuts_action.triggered.connect(self._open_shortcuts)
# print_help_action.triggered.connect(self.editor_help)
save_session_action.triggered.connect(
self._controller.save_current_session)
save_script_action.triggered.connect(self._controller.save_script)
load_script_action.triggered.connect(self._controller.load_script)
undo_action.triggered.connect(self._scripts_tab.undo)
redo_action.triggered.connect(self._scripts_tab.redo)
copy_action.triggered.connect(self._scripts_tab.copy)
cut_action.triggered.connect(self._scripts_tab.cut)
paste_action.triggered.connect(self._scripts_tab.paste)
tab_to_spaces_action.triggered.connect(
self._controller.convert_tab_to_spaces)
# find_and_replace.triggered.connect(self._open_find_replace)
comment_action.triggered.connect(self._scripts_tab.comment)
return menubar
def _setup_toolbar(self):
"""
Internal function that setups script editor toolbar
"""
toolbar = QToolBar('Script Editor ToolBar', parent=self)
toolbar.setIconSize(QSize(16, 16))
execute_btn = buttons.BaseToolButton(parent=self)
execute_btn.setToolButtonStyle(Qt.ToolButtonTextUnderIcon)
execute_selected_btn = buttons.BaseToolButton(parent=self)
execute_selected_btn.setToolButtonStyle(Qt.ToolButtonTextUnderIcon)
clear_output_btn = buttons.BaseToolButton(parent=self)
clear_output_btn.setToolButtonStyle(Qt.ToolButtonTextUnderIcon)
toolbar.addWidget(execute_btn)
toolbar.addWidget(execute_selected_btn)
toolbar.addWidget(clear_output_btn)
execute_btn.setDefaultAction(self._execute_all_action)
execute_selected_btn.setDefaultAction(self._execute_selected_action)
clear_output_btn.setDefaultAction(self._clear_output_action)
return toolbar
def _update_session(self):
"""
Internal function that updates ui taking into account the current active session
"""
current_session = self._controller.get_session()
if not current_session:
self._scripts_tab.add_new_tab()
else:
sessions = current_session.read()
self._scripts_tab.clear()
active = 0
if sessions:
for i, s in enumerate(sessions):
script_file = s.get('file', None)
script_name = s.get('name', '')
script_text = s.get('text', '')
if script_file and os.path.isfile(script_file):
script_editor = self._scripts_tab.add_new_tab(
script_name, script_file)
else:
script_editor = self._scripts_tab.add_new_tab(
script_name, script_text)
if s.get('active', False):
active = i
script_editor.set_font_size(s.get('size', None))
else:
self._scripts_tab.add_new_tab()
self._scripts_tab.setCurrentIndex(active)
def _adjust_completers(self):
"""
Internal callback function that updates the size of the completers depending on its visiblity
"""
for i in range(self._scripts_tab.count()):
script_widget = self._scripts_tab.widget(i)
if not script_widget:
continue
if script_widget.editor.completer.isVisible():
script_widget.editor.move_completer()
def _refresh_stack(self):
"""
Internal function that updates stack status
"""
total_scripts = len(list(self._model.scripts.items()))
if total_scripts <= 0:
self._stack.setCurrentIndex(0)
else:
self._stack.setCurrentIndex(1)
# self._scripts_tab.widget(0).editor.setFocus()
def _process_args(self):
"""
Internal function that adds processes given args
If file path is given in sys.argv, we tyr to open it ...
:return:
"""
if sys.argv:
f = sys.argv[-1]
if os.path.exists(f):
if not os.path.basename(f) == os.path.basename(__file__):
if os.path.splitext(f)[-1] in ['.txt', '.py']:
self._output_console.show_message(
os.path.splitext(f)[-1])
self._output_console.show_message('Open File: ' + f)
self._scripts_tab.add_new_tab(os.path.basename(f), f)
if self._scripts_tab.count() == 2:
self._scripts_tab.removeTab(0)
# =================================================================================================================
# CALLBACKS
# =================================================================================================================
def _on_console_visible_changed(self, flag):
"""
Internal callback function that is called when console visibility is changed in the model
:param flag: bool
"""
self._output_console.setVisible(flag)
def _on_toolbar_visible_changed(self, flag):
"""
Internal callback function that is called when toolbar visibility is changed in the model
:param flag: bool
"""
self._tool_bar.setVisible(flag)
self._tool_bar_divider.setVisible(flag)
def _on_menubar_visible_changed(self, flag):
"""
Internal callback function that is called when menubar visibility is changed in the model
:param flag: bool
"""
self._menu_bar.setVisible(flag)
def _on_current_tab_changed(self, index):
"""
Internal callback function that is called when current user selects a new script tab
:param index: int
"""
script_widget = self._scripts_tab.widget(index)
if not script_widget:
return
script_path = script_widget.file_path
all_text = self._scripts_tab.get_current_text()
with qt_contexts.block_signals(self._model):
self._controller.set_current_script(script_path)
self._controller.set_current_text(
all_text.strip() if all_text else '')
def _on_selection_changed(self, text):
"""
Internal callback function that is called when user selects new script text
:param text: str
"""
with qt_contexts.block_signals(self._model):
self._controller.set_selected_text(text)
self._execute_selected_action.setEnabled(
bool(self._model.selected_text))
def _on_script_text_changed(self, text):
"""
Internal callback function that is called when script text changes
:param text: str
"""
with qt_contexts.block_signals(self._model):
self._controller.set_current_text(text)
def _on_session_changed(self):
"""
Internal callback function that is called when current session is changed in the model
"""
self._update_session()
def _on_current_script_changed(self, script_path):
"""
Internal callback function that is called each time current selected script is updated in the model
:param script_path: str
:return:
"""
script_path = path_utils.clean_path(script_path)
for i in range(self._scripts_tab.count()):
script_widget = self._scripts_tab.widget(i)
if not script_widget:
continue
if path_utils.clean_path(script_widget.file_path) == script_path:
self._scripts_tab.setCurrentIndex(i)
return
def _on_current_text_changed(self, script_text):
"""
Internal callback function that is called when current script text is updated by the model
:param script_text: str
"""
script_widget = self._scripts_tab.currentWidget()
if not script_widget:
return
with qt_contexts.block_signals(self._model):
script_widget.editor.setPlainText(script_text)
def _on_output_text_changed(self, output_text):
"""
Internal callback function that is called when output text is updated in the model
:param output_text: str
"""
with qt_contexts.block_signals(self._model):
self._output_console.setText(output_text)
self._output_console.move_cursor_to_line_end()
def _on_script_opened(self, script_path):
"""
Internal callback function that is called when a new script is opened by the model
:param script_path: str
"""
if not script_path or not os.path.isfile(script_path):
return
self._scripts_tab.add_new_tab(os.path.basename(script_path),
script_path,
skip_if_exists=True)
self._refresh_stack()
def _on_script_saved(self, script_path):
"""
Internal callback function that is called when a script is saved
:param script_path: str
"""
script_widget = self._scripts_tab.currentWidget()
if not script_widget:
return
with qt_contexts.block_signals(self._model):
script_path = path_utils.clean_path(script_path)
current_file_path = path_utils.clean_path(script_widget.file_path)
if script_path != current_file_path:
script_widget.file_path = script_path
self._scripts_tab.set_current_tab_name(
os.path.basename(script_widget.file_path))
self._controller.set_current_script(script_widget.file_path)
self._controller.set_current_text(
self._scripts_tab.get_current_text())
self._controller.set_selected_text(
self._scripts_tab.get_current_selected_text())
def _on_script_closed(self, script_path):
"""
Internal callback function that is called when a script is closed by model
:param script_path: str
"""
if not script_path:
return
script_path = path_utils.clean_path(script_path)
for i in range(self._scripts_tab.count()):
script_widget = self._scripts_tab.widget(i)
if not script_widget:
continue
if path_utils.clean_path(script_widget.file_path) == script_path:
self._scripts_tab.removeTab(i, force=True)
break
self._refresh_stack()
def _setup_menubar(self):
"""
Internal function that setups menu bar for the widget
:return:
"""
menubar = self.menuBar()
save_icon = resources.icon('save')
load_icon = resources.icon('open_folder')
play_icon = resources.icon('play')
clear_icon = resources.icon('delete')
resume_icon = resources.icon('resume')
undo_icon = resources.icon('undo')
redo_icon = resources.icon('redo')
copy_icon = resources.icon('copy')
cut_icon = resources.icon('cut')
paste_icon = resources.icon('paste')
tab_icon = resources.icon('tab')
quote_icon = resources.icon('quote')
rename_icon = resources.icon('rename')
keyboard_icon = resources.icon('keyboard')
help_icon = resources.icon('help')
file_menu = QMenu('File', menubar)
menubar.addMenu(file_menu)
save_session_action = QAction(save_icon, 'Save Session', file_menu)
load_script_action = QAction(load_icon, 'Load Script', file_menu)
save_script_action = QAction(save_icon, 'Save Script', file_menu)
file_menu.addAction(save_session_action)
file_menu.addAction(load_script_action)
file_menu.addAction(save_script_action)
load_script_action.setShortcut('Ctrl+O')
# load_script_action.setShortcutContext(Qt.WidgetShortcut)
save_script_action.setShortcut('Ctrl+S')
# save_script_action.setShortcutContext(Qt.WidgetShortcut)
edit_menu = QMenu('Edit', self)
menubar.addMenu(edit_menu)
undo_action = QAction(undo_icon, 'Undo', edit_menu)
redo_action = QAction(redo_icon, 'Redo', edit_menu)
copy_action = QAction(copy_icon, 'Copy', edit_menu)
cut_action = QAction(cut_icon, 'Cut', edit_menu)
paste_action = QAction(paste_icon, 'Paste', edit_menu)
tab_to_spaces_action = QAction(tab_icon, 'Tab to Spaces', edit_menu)
comment_action = QAction(quote_icon, 'Comment', edit_menu)
find_and_replace = QAction(rename_icon, 'Find and Replace', edit_menu)
edit_menu.addAction(undo_action)
edit_menu.addAction(redo_action)
edit_menu.addSeparator()
edit_menu.addAction(copy_action)
edit_menu.addAction(cut_action)
edit_menu.addAction(paste_action)
edit_menu.addSeparator()
edit_menu.addAction(tab_to_spaces_action)
edit_menu.addAction(comment_action)
edit_menu.addAction(find_and_replace)
run_menu = QMenu('Run', self)
menubar.addMenu(run_menu)
self._execute_all_action = QAction(play_icon, 'Execute All', run_menu)
self._execute_all_action.setShortcut('Ctrl+Shift+Return')
self._execute_all_action.setShortcutContext(Qt.ApplicationShortcut)
self._execute_selected_action = QAction(resume_icon,
'Execute Selected', run_menu)
self._execute_selected_action.setShortcut('Ctrl+Return')
self._execute_selected_action.setShortcutContext(
Qt.WidgetWithChildrenShortcut)
self._clear_output_action = QAction(clear_icon, 'Clear Output',
run_menu)
run_menu.addAction(self._execute_all_action)
run_menu.addAction(self._execute_selected_action)
run_menu.addAction(self._clear_output_action)
help_menu = QMenu('Help', self)
menubar.addMenu(help_menu)
show_shortcuts_action = QAction(keyboard_icon, 'Show Shortcuts',
help_menu)
print_help_action = QAction(help_icon, 'Print Help', help_menu)
help_menu.addAction(show_shortcuts_action)
help_menu.addSeparator()
help_menu.addAction(print_help_action)
undo_action.setShortcut('Ctrl+Z')
undo_action.setShortcutContext(Qt.WidgetShortcut)
redo_action.setShortcut('Ctrl+Y')
redo_action.setShortcutContext(Qt.WidgetShortcut)
copy_action.setShortcut('Ctrl+C')
copy_action.setShortcutContext(Qt.WidgetShortcut)
cut_action.setShortcut('Ctrl+X')
cut_action.setShortcutContext(Qt.WidgetShortcut)
paste_action.setShortcut('Ctrl+V')
paste_action.setShortcutContext(Qt.WidgetShortcut)
comment_action.setShortcut(QKeySequence(Qt.ALT + Qt.Key_Q))
comment_action.setShortcutContext(Qt.WidgetShortcut)
self._execute_all_action.triggered.connect(
self._controller.execute_script)
self._execute_selected_action.triggered.connect(
partial(self._controller.execute_script, True))
self._clear_output_action.triggered.connect(
partial(self._controller.set_output_text, ''))
# open_settings_folder_action.triggered.connect(self._open_settings)
# show_shortcuts_action.triggered.connect(self._open_shortcuts)
# print_help_action.triggered.connect(self.editor_help)
save_session_action.triggered.connect(
self._controller.save_current_session)
save_script_action.triggered.connect(self._controller.save_script)
load_script_action.triggered.connect(self._controller.load_script)
undo_action.triggered.connect(self._scripts_tab.undo)
redo_action.triggered.connect(self._scripts_tab.redo)
copy_action.triggered.connect(self._scripts_tab.copy)
cut_action.triggered.connect(self._scripts_tab.cut)
paste_action.triggered.connect(self._scripts_tab.paste)
tab_to_spaces_action.triggered.connect(
self._controller.convert_tab_to_spaces)
# find_and_replace.triggered.connect(self._open_find_replace)
comment_action.triggered.connect(self._scripts_tab.comment)
return menubar
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 _build_ui(self):
layout = QVBoxLayout()
self.file_selector = FilereaderComboBox(self.session)
self.file_selector.currentIndexChanged.connect(self.fill_table)
layout.insertWidget(0, self.file_selector, 0)
tabs = QTabWidget()
self.tabs = tabs
layout.insertWidget(1, self.tabs, 1)
general_info = QWidget()
general_layout = QVBoxLayout(general_info)
tabs.addTab(general_info, "general")
self.table = QTableWidget()
self.table.setColumnCount(2)
self.table.setHorizontalHeaderLabels(['Data', 'Value'])
self.table.horizontalHeader().setStretchLastSection(False)
self.table.horizontalHeader().setSectionResizeMode(
0, QHeaderView.Interactive)
self.table.setEditTriggers(QTableWidget.NoEditTriggers)
self.table.horizontalHeader().setSectionResizeMode(
1, QHeaderView.Stretch)
self.table.setSizePolicy(QSizePolicy.MinimumExpanding,
QSizePolicy.MinimumExpanding)
general_layout.insertWidget(1, self.table, 1)
self.filter = QLineEdit()
self.filter.setPlaceholderText("filter data")
self.filter.textChanged.connect(self.apply_filter)
self.filter.setClearButtonEnabled(True)
general_layout.insertWidget(2, self.filter, 0)
freq_info = QWidget()
freq_layout = QVBoxLayout(freq_info)
tabs.addTab(freq_info, "harmonic frequencies")
self.freq_table = QTableWidget()
self.freq_table.setColumnCount(4)
self.freq_table.setHorizontalHeaderLabels([
"Frequency (cm\u207b\u00b9)",
"symmetry",
"IR intensity",
"force constant (mDyne/\u212B)",
])
self.freq_table.setSortingEnabled(True)
self.freq_table.setEditTriggers(QTableWidget.NoEditTriggers)
for i in range(0, 4):
self.freq_table.resizeColumnToContents(i)
self.freq_table.horizontalHeader().setStretchLastSection(False)
self.freq_table.horizontalHeader().setSectionResizeMode(
0, QHeaderView.Fixed)
self.freq_table.horizontalHeader().setSectionResizeMode(
1, QHeaderView.Fixed)
self.freq_table.horizontalHeader().setSectionResizeMode(
2, QHeaderView.Fixed)
self.freq_table.horizontalHeader().setSectionResizeMode(
3, QHeaderView.Stretch)
self.freq_table.setSizePolicy(QSizePolicy.MinimumExpanding,
QSizePolicy.MinimumExpanding)
freq_layout.insertWidget(1, self.freq_table, 1)
anharm_info = QWidget()
anharm_layout = QVBoxLayout(anharm_info)
tabs.addTab(anharm_info, "anharmonic frequencies")
anharm_layout.insertWidget(0, QLabel("fundamentals:"), 0)
self.fundamental_table = QTableWidget()
self.fundamental_table.setColumnCount(3)
self.fundamental_table.setHorizontalHeaderLabels([
"Fundamental (cm\u207b\u00b9)",
"Δ\u2090\u2099\u2095 (cm\u207b\u00b9)",
"IR intensity",
])
self.fundamental_table.setSortingEnabled(True)
self.fundamental_table.setEditTriggers(QTableWidget.NoEditTriggers)
for i in range(0, 3):
self.fundamental_table.resizeColumnToContents(i)
self.fundamental_table.horizontalHeader().setStretchLastSection(False)
self.fundamental_table.horizontalHeader().setSectionResizeMode(
0, QHeaderView.Fixed)
self.fundamental_table.horizontalHeader().setSectionResizeMode(
1, QHeaderView.Fixed)
self.fundamental_table.horizontalHeader().setSectionResizeMode(
2, QHeaderView.Stretch)
self.fundamental_table.setSizePolicy(QSizePolicy.MinimumExpanding,
QSizePolicy.MinimumExpanding)
anharm_layout.insertWidget(1, self.fundamental_table, 1)
# self.overtone_table = QTableWidget()
# self.overtone_table.setColumnCount(3)
# self.overtone_table.setHorizontalHeaderLabels(
# [
# "Fundamental (cm\u207b\u00b9)",
# "Overtone (cm\u207b\u00b9)",
# "IR intensity",
# ]
# )
# self.overtone_table.setSortingEnabled(True)
# self.overtone_table.setEditTriggers(QTableWidget.NoEditTriggers)
# for i in range(0, 3):
# self.overtone_table.resizeColumnToContents(i)
#
# self.overtone_table.horizontalHeader().setStretchLastSection(False)
# self.overtone_table.horizontalHeader().setSectionResizeMode(0, QHeaderView.Fixed)
# self.overtone_table.horizontalHeader().setSectionResizeMode(1, QHeaderView.Fixed)
# self.overtone_table.horizontalHeader().setSectionResizeMode(2, QHeaderView.Stretch)
#
# self.overtone_table.setSizePolicy(QSizePolicy.MinimumExpanding, QSizePolicy.MinimumExpanding)
# anharm_layout.insertWidget(2, self.overtone_table, 1)
anharm_layout.insertWidget(2, QLabel("combinations and overtones:"), 0)
self.combo_table = QTableWidget()
self.combo_table.setColumnCount(4)
self.combo_table.setHorizontalHeaderLabels([
"Fundamental (cm\u207b\u00b9)",
"Fundamental (cm\u207b\u00b9)",
"Combination (cm\u207b\u00b9)",
"IR intensity",
])
self.combo_table.setSortingEnabled(True)
self.combo_table.setEditTriggers(QTableWidget.NoEditTriggers)
for i in range(0, 3):
self.combo_table.resizeColumnToContents(i)
self.combo_table.horizontalHeader().setStretchLastSection(False)
self.combo_table.horizontalHeader().setSectionResizeMode(
0, QHeaderView.Fixed)
self.combo_table.horizontalHeader().setSectionResizeMode(
1, QHeaderView.Fixed)
self.combo_table.horizontalHeader().setSectionResizeMode(
2, QHeaderView.Fixed)
self.combo_table.horizontalHeader().setSectionResizeMode(
3, QHeaderView.Stretch)
self.combo_table.setSizePolicy(QSizePolicy.MinimumExpanding,
QSizePolicy.MinimumExpanding)
anharm_layout.insertWidget(3, self.combo_table, 1)
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)
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)
tab.triggered.connect(
lambda *args, action=semicolon: action.setChecked(False))
semicolon.triggered.connect(
lambda *args, action=tab: action.setChecked(False))
archive = QAction("Include archive if present",
self.tool_window.ui_area,
checkable=True)
archive.triggered.connect(
lambda checked: setattr(self.settings, "archive", checked))
archive.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
archive.setChecked(self.settings.archive)
export.addAction(archive)
unit = menu.addMenu("&Units")
energy = unit.addMenu("energy")
hartree = QAction("Hartree", self.tool_window.ui_area, checkable=True)
hartree.setChecked(self.settings.energy == "Hartree")
kcal = QAction("kcal/mol", self.tool_window.ui_area, checkable=True)
kcal.setChecked(self.settings.energy == "kcal/mol")
kjoule = QAction("kJ/mol", self.tool_window.ui_area, checkable=True)
kjoule.setChecked(self.settings.energy == "kJ/mol")
energy.addAction(hartree)
energy.addAction(kcal)
energy.addAction(kjoule)
hartree.triggered.connect(
lambda *args, val="Hartree": setattr(self.settings, "energy", val))
hartree.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
hartree.triggered.connect(
lambda *args, action=kcal: action.setChecked(False))
hartree.triggered.connect(
lambda *args, action=kjoule: action.setChecked(False))
kcal.triggered.connect(lambda *args, val="kcal/mol": setattr(
self.settings, "energy", val))
kcal.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
kcal.triggered.connect(
lambda *args, action=hartree: action.setChecked(False))
kcal.triggered.connect(
lambda *args, action=kjoule: action.setChecked(False))
kjoule.triggered.connect(
lambda *args, val="kJ/mol": setattr(self.settings, "energy", val))
kjoule.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
kjoule.triggered.connect(
lambda *args, action=hartree: action.setChecked(False))
kjoule.triggered.connect(
lambda *args, action=kcal: action.setChecked(False))
mass = unit.addMenu("mass")
kg = QAction("kg", self.tool_window.ui_area, checkable=True)
kg.setChecked(self.settings.mass == "kg")
amu = QAction("Da", self.tool_window.ui_area, checkable=True)
amu.setChecked(self.settings.mass == "Da")
mass.addAction(kg)
mass.addAction(amu)
kg.triggered.connect(
lambda *args, val="kg": setattr(self.settings, "mass", val))
kg.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
kg.triggered.connect(
lambda *args, action=amu: action.setChecked(False))
amu.triggered.connect(
lambda *args, val="Da": setattr(self.settings, "mass", val))
amu.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
amu.triggered.connect(
lambda *args, action=kg: action.setChecked(False))
rot_const = unit.addMenu("rotational constants")
temperature = QAction("K", self.tool_window.ui_area, checkable=True)
temperature.setChecked(self.settings.rot_const == "K")
hertz = QAction("GHz", self.tool_window.ui_area, checkable=True)
hertz.setChecked(self.settings.rot_const == "GHz")
rot_const.addAction(temperature)
rot_const.addAction(hertz)
temperature.triggered.connect(
lambda *args, val="K": setattr(self.settings, "rot_const", val))
temperature.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
temperature.triggered.connect(
lambda *args, action=hertz: action.setChecked(False))
hertz.triggered.connect(
lambda *args, val="GHz": setattr(self.settings, "rot_const", val))
hertz.triggered.connect(
lambda *args: self.fill_table(self.file_selector.count() - 1))
hertz.triggered.connect(
lambda *args, action=temperature: action.setChecked(False))
menu.setNativeMenuBar(False)
self._menu = menu
layout.setMenuBar(menu)
menu.setVisible(True)
if len(self.session.filereader_manager.list()) > 0:
self.fill_table(0)
self.tool_window.ui_area.setLayout(layout)
self.tool_window.manage(None)
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_style = QComboBox()
self.L_style.addItems(["FORTRAN", "AaronTools"])
ndx = self.L_style.findText(self.settings.L_style, Qt.MatchExactly)
self.L_style.setCurrentIndex(ndx)
self.L_style.setToolTip(
"""FORTRAN: Add 0.4 + the ideal X-H bond length to the length
of the substituent
AaronTools: add VDW radius to the length of the substituent""")
layout.addRow("L correction:", self.L_style)
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 substituents")
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',
'substituent atom',
'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)