def __init__(self, controller, desktop=None, parent=None):
super(ScriptEditor, self).__init__(parent)
self._controller = controller
self._font_size = 12
self._completer = completers.ScriptCompleter(parent=parent,
editor=self)
self._desktop = desktop
self._parent = parent
self._syntax_highlighter = None
self._use_jedi = True
font = QFont(consts.FONT_NAME)
font.setStyleHint(consts.FONT_STYLE)
font.setFixedPitch(True)
self.setFont(font)
self.document().setDefaultFont(
QFont(consts.FONT_NAME, consts.MIN_FONT_SIZE, consts.FONT_STYLE))
metrics = QFontMetrics(self.document().defaultFont())
self.setTabStopWidth(consts.TAB_STOP * metrics.width(' '))
self.setAcceptDrops(True)
self.setWordWrapMode(QTextOption.NoWrap)
shortcut = QShortcut(QKeySequence('Ctrl+S'), self)
shortcut.activated.connect(self._test)
if self._controller.settings:
self.apply_highlighter(self._controller.settings.get('theme'))
self.change_font_size(True)
def main():
""" Main """
# Process command-line arguments
filename = None
for arg in sys.argv[1:]:
if arg in ('-h', '--help'):
print(__doc__)
sys.exit(0)
filename = arg
# Start up the QApplication
app = QApplication([])
from minibar.gui import mbWidgetStyling
mbWidgetStyling.styleTheApplication()
window = PartEdit()
# Open file if provided
if filename:
window.open(filename)
window.show()
# Configure ctrl-q to quit
QShortcut(QKeySequence(Qt.CTRL + Qt.Key_Q), window, window.close)
# Go
app.exec_()
def main():
""" main """
# Process command-line flags
attrsOnly = False
filename = None
newArgs = [sys.argv[0]]
for arg in sys.argv[1:]:
if arg in ('-h', '--help'):
print(__doc__)
sys.exit(0)
if arg in ('-a', '--attrs'):
attrsOnly = True
elif not arg.startswith('-'):
filename = arg
else:
newArgs.append(arg)
if not filename:
print(__doc__)
sys.stderr.write("Missing filename\n")
sys.exit(1)
if not os.path.exists(filename):
print(__doc__)
sys.stderr.write("Invalid file: {}\n".format(filename))
sys.exit(1)
# Create the dialog
app = QtWidgets.QApplication(newArgs)
dialog = Spreadsheet(filename, attrsOnly)
# Configure ctrl-q to quit
QtWidgets.QShortcut(QKeySequence(Qt.CTRL + Qt.Key_Q), dialog, dialog.close)
app.exec_()
def main():
import sys
QCoreApplication.setAttribute(Qt.AA_EnableHighDpiScaling)
app = QApplication(sys.argv)
view = QWebEngineView()
view.setUrl(QUrl("qrc:/index.html"))
view.resize(1024, 750)
view.show()
handler = PrintHandler()
handler.setPage(view.page())
printPreviewShortCut = QShortcut(QKeySequence(Qt.CTRL + Qt.Key_P), view)
printShortCut = QShortcut(QKeySequence(Qt.CTRL + Qt.SHIFT + Qt.Key_P), view)
printPreviewShortCut.activated.connect(handler.printPreview)
printShortCut.activated.connect(handler.print)
sys.exit(app.exec_())
def __init__(self, base_rect):
super(CurveNodeScene, self).__init__()
self._undo_stack = QUndoStack()
self._point_objects = list()
self._control_points = list()
self._bezier_curve = None
self._base_size = 300
self._base_rect = base_rect
self._theme = None
self._undo_action = self._undo_stack.createUndoAction(self)
self._redo_action = self._undo_stack.createRedoAction(self)
self._undo_action.setShortcut(QKeySequence(Qt.CTRL + Qt.Key_Z))
self._redo_action.setShortcuts(
(QKeySequence(Qt.CTRL + Qt.Key_Y),
QKeySequence(Qt.SHIFT + Qt.Key_Z),
QKeySequence(Qt.CTRL + Qt.SHIFT + Qt.Key_Z)))
self.setSceneRect(self._base_rect)
self._create_grid()
self._create_grid(10, Qt.black, Qt.DotLine)
self._create_controls()
def __init__(self, settings=None, parent=None):
self._settings = settings
self._text_edit_globals = dict()
self._file_path = None
self._last_modified = None
self._find_widget = None
self._completer = None
self._skip_focus = False
self._option_object = None
super(CodeTextEdit, self).__init__(parent=parent)
self.setFont(QFont('Courier', 9))
self.setWordWrapMode(QTextOption.NoWrap)
save_shortcut = QShortcut(QKeySequence(self.tr('Ctlr+s')), self)
find_shortcut = QShortcut(QKeySequence(self.tr('Ctrl+f')), self)
goto_line_shortcut = QShortcut(QKeySequence(self.tr('Ctrl+g')), self)
duplicate_line_shortcut = QShortcut(QKeySequence(self.tr('Ctrl+d')),
self)
zoom_in_shortcut = QShortcut(QKeySequence(Qt.CTRL + Qt.Key_Plus), self)
zoom_in_other_shortcut = QShortcut(
QKeySequence(Qt.CTRL + Qt.Key_Equal), self)
zoom_out_shortcut = QShortcut(QKeySequence(Qt.CTRL + Qt.Key_Minus),
self)
save_shortcut.activated.connect(self._on_save)
find_shortcut.activated.connect(self._on_find)
goto_line_shortcut.activated.connect(self._on_goto_line)
duplicate_line_shortcut.activated.connect(self._on_duplicate_line)
zoom_in_shortcut.activated.connect(self._zoom_in_text)
zoom_in_other_shortcut.activated.connect(self._zoom_in_text)
zoom_out_shortcut.activated.connect(self._zoom_out_text)
self._line_numbers = CodeLineNumber(self)
self._setup_highlighter()
self._update_number_width(0)
self._line_number_highlight()
self.blockCountChanged.connect(self._on_update_number_width)
self.updateRequest.connect(self._on_update_number_area)
self.cursorPositionChanged.connect(self._on_cursor_position_changed)
self.codeTextSizeChanged.connect(self._on_code_text_size_changed)
def __init__(self, filename, attrsOnly=False, parent=None):
QtWidgets.QDialog.__init__(self, parent)
self.treeView = None
self.hasParticles = False
self.lineEdit = None
self.attrsOnly = attrsOnly
self.filename = None
vbox = QtWidgets.QVBoxLayout()
self.setLayout(vbox)
hbox = QtWidgets.QHBoxLayout()
vbox.addLayout(hbox)
hbox.addWidget(QtWidgets.QLabel("Attribute Filter:"))
self.lineEdit = QtWidgets.QLineEdit()
hbox.addWidget(self.lineEdit)
# Configure ctrl-w to close window
QtWidgets.QShortcut( QKeySequence(Qt.CTRL + Qt.Key_W), self, self.accept )
self.setFile(filename)
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)
def __init__(self, parent=None):
QMainWindow.__init__(self, parent)
self.data = ParticleData()
toolbar = self.addToolBar("Test")
openButton = QPushButton("")
openButton.setFlat(True)
openButton.setIconSize(QSize(32, 32))
openButton.setIcon(QIcon("/jobs2/soft/icons/dlight/open.png"))
openButton.setToolTip("Open File")
toolbar.addWidget(openButton)
openButton.clicked.connect(self.openSlot)
QShortcut(QKeySequence(Qt.CTRL + Qt.Key_O), self, self.openSlot)
saveButton = QPushButton("")
saveButton.setFlat(True)
saveButton.setIconSize(QSize(32, 32))
saveButton.setIcon(QIcon("/jobs2/soft/icons/dlight/file_save.png"))
saveButton.setToolTip("Save File")
toolbar.addWidget(saveButton)
saveButton.clicked.connect(self.saveSlot)
QShortcut(QKeySequence(Qt.CTRL + Qt.Key_S), self, self.saveSlot)
saveDeltaButton = QPushButton("")
saveDeltaButton.setFlat(True)
saveDeltaButton.setIconSize(QSize(32, 32))
saveDeltaButton.setIcon(
QIcon("/jobs2/soft/icons/dlight/file_save_as.png"))
saveDeltaButton.setToolTip("Save File As Delta")
toolbar.addWidget(saveDeltaButton)
saveDeltaButton.clicked.connect(self.saveDeltaSlot)
QShortcut(QKeySequence(Qt.CTRL + Qt.SHIFT + Qt.Key_S), self,
self.saveDeltaSlot)
addParticleButton = QPushButton("Particle")
addParticleButton.setFlat(True)
addParticleButton.setIconSize(QSize(32, 32))
addParticleButton.setIcon(QIcon("/jobs2/soft/icons/shared/plus.png"))
addParticleButton.setToolTip("Add Particle")
toolbar.addWidget(addParticleButton)
addParticleButton.clicked.connect(self.addParticleSlot)
addAttributeButton = QPushButton("Attribute")
addAttributeButton.setFlat(True)
addAttributeButton.setIconSize(QSize(32, 32))
addAttributeButton.setIcon(QIcon("/jobs2/soft/icons/shared/plus.png"))
addAttributeButton.setToolTip("Add Attribute")
toolbar.addWidget(addAttributeButton)
addAttributeButton.clicked.connect(self.addAttributeSlot)
splitter = QSplitter(self)
self.setCentralWidget(splitter)
particleTable = ParticleTableWidget(self.data, self)
splitter.addWidget(particleTable)
right = QWidget(self)
splitter.addWidget(right)
vbox = QVBoxLayout(right)
right.setLayout(vbox)
fixedAttrWidget = FixedAttributesWidget(self.data, self)
vbox.addWidget(fixedAttrWidget)
indexedStrings = IndexedStringsWidget(self.data, self)
vbox.addWidget(indexedStrings)
vbox.addStretch()
# TODD: SCROLLABLE AREAS FOR EVERYTHING
self.data.dirtied.connect(self.dataDirtiedSlot)
# Configure ctrl-w to close the window
QShortcut(QKeySequence(Qt.CTRL + Qt.Key_W), self, self.close)
def __init__(self, tree, parent=None):
super(GuideActionsMenu, self).__init__(parent)
self._tree = tree
# Actions
self.uiAddLayerACT = self.addAction("Add Layer")
self.uiAddLayerACT.setShortcut(
QKeySequence(Qt.CTRL | Qt.SHIFT | Qt.Key_H))
self.uiAddSystemACT = self.addAction("Add System")
self.uiAddSystemACT.setShortcut(QKeySequence(Qt.CTRL | Qt.Key_N))
self.addSeparator()
self.uiToggleGdeACT = self.addAction("Toggle Vis Gde")
self.uiToggleGdeACT.setShortcut(QKeySequence(Qt.Key_H))
self.uiToggleRigACT = self.addAction("Toggle Vis Rig")
self.uiToggleRigACT.setShortcut(QKeySequence(Qt.Key_R))
self.uiToggleJntACT = self.addAction("Toggle Vis Jnt")
self.uiToggleJntACT.setShortcut(QKeySequence(Qt.Key_J))
self.uiToggleCtlACT = self.addAction("Toggle Vis Ctl")
self.uiToggleCtlACT.setShortcut(QKeySequence(Qt.Key_C))
self.addSeparator()
self.uiBuildACT = self.addAction("Build")
self.uiBuildACT.setShortcut(QKeySequence(Qt.CTRL | Qt.Key_B))
self.uiDuplicateACT = self.addAction("Duplicate")
self.uiDuplicateACT.setShortcut(QKeySequence(Qt.CTRL | Qt.Key_D))
self.uiMirrorACT = self.addAction("Mirror")
self.uiMirrorACT.setShortcut(QKeySequence(Qt.CTRL | Qt.Key_M))
self.uiMirrorL2RACT = self.addAction("Mirror L to R")
self.uiMirrorACT.setShortcut(
QKeySequence(Qt.CTRL | Qt.SHIFT | Qt.Key_M))
# self.uiMirrorR2LACT = self.addAction("Mirror R to L")
# self.uiSnapACT = self.addAction("Snap")
self.addSeparator()
self.uiDeleteACT = self.addAction("Delete")
self.uiDeleteACT.setShortcut(QKeySequence.Delete)
self.addSeparator()
self.uiToSceneACT = self.addAction("Select in Scene")
self.uiToSceneACT.setShortcut(QKeySequence(Qt.Key_F))
self.uiFromSceneACT = self.addAction("Select from Scene")
self.uiFromSceneACT.setShortcut(QKeySequence(Qt.CTRL | Qt.Key_F))
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 = QGridLayout()
tabs = QTabWidget()
calc_widget = QWidget()
calc_layout = QFormLayout(calc_widget)
settings_widget = QWidget()
settings_layout = QFormLayout(settings_widget)
steric_map_widget = QWidget()
steric_layout = QFormLayout(steric_map_widget)
cutout_widget = QWidget()
vol_cutout_layout = QFormLayout(cutout_widget)
layout.addWidget(tabs)
tabs.addTab(calc_widget, "calculation")
tabs.addTab(settings_widget, "settings")
tabs.addTab(steric_map_widget, "steric map")
tabs.addTab(cutout_widget, "volume cutout")
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)
settings_layout.addRow("radii:", self.radii_option)
self.scale = QDoubleSpinBox()
self.scale.setValue(self.settings.vdw_scale)
self.scale.setSingleStep(0.01)
self.scale.setRange(1., 1.5)
settings_layout.addRow("VDW scale:", self.scale)
set_ligand_atoms = QPushButton("set ligands to current selection")
set_ligand_atoms.clicked.connect(self.set_ligand_atoms)
set_ligand_atoms.setToolTip(
"specify atoms to use in calculation\n" +
"by default, all atoms will be used unless a single center is specified\n"
+
"in the case of a single center, all atoms except the center is used"
)
calc_layout.addRow(set_ligand_atoms)
self.set_ligand_atoms = set_ligand_atoms
self.radius = QDoubleSpinBox()
self.radius.setValue(self.settings.center_radius)
self.radius.setSuffix(" \u212B")
self.radius.setDecimals(1)
self.radius.setSingleStep(0.1)
self.radius.setRange(1., 15.)
settings_layout.addRow("radius around center:", self.radius)
self.method = QComboBox()
self.method.addItems(["Lebedev", "Monte-Carlo"])
self.method.setToolTip("Lebedev: deterministic method\n" +
"Monte-Carlo: non-deterministic method")
ndx = self.method.findText(self.settings.method, Qt.MatchExactly)
self.method.setCurrentIndex(ndx)
settings_layout.addRow("integration method:", self.method)
leb_widget = QWidget()
leb_layout = QFormLayout(leb_widget)
leb_layout.setContentsMargins(0, 0, 0, 0)
self.radial_points = QComboBox()
self.radial_points.addItems(["20", "32", "64", "75", "99", "127"])
self.radial_points.setToolTip(
"more radial points will give more accurate results, but integration will take longer"
)
ndx = self.radial_points.findText(self.settings.radial_points,
Qt.MatchExactly)
self.radial_points.setCurrentIndex(ndx)
leb_layout.addRow("radial points:", self.radial_points)
self.angular_points = QComboBox()
self.angular_points.addItems([
"110", "194", "302", "590", "974", "1454", "2030", "2702", "5810"
])
self.angular_points.setToolTip(
"more angular points will give more accurate results, but integration will take longer"
)
ndx = self.angular_points.findText(self.settings.angular_points,
Qt.MatchExactly)
self.angular_points.setCurrentIndex(ndx)
leb_layout.addRow("angular points:", self.angular_points)
settings_layout.addRow(leb_widget)
mc_widget = QWidget()
mc_layout = QFormLayout(mc_widget)
mc_layout.setContentsMargins(0, 0, 0, 0)
self.min_iter = QSpinBox()
self.min_iter.setValue(self.settings.minimum_iterations)
self.min_iter.setRange(0, 10000)
self.min_iter.setToolTip(
"each iteration is 3000 points\n" +
"iterations continue until convergence criteria are met")
mc_layout.addRow("minimum interations:", self.min_iter)
settings_layout.addRow(mc_widget)
if self.settings.method == "Lebedev":
mc_widget.setVisible(False)
elif self.settings.method == "Monte-Carlo":
leb_widget.setVisible(False)
self.report_component = QComboBox()
self.report_component.addItems(["total", "quadrants", "octants"])
ndx = self.report_component.findText(self.settings.report_component,
Qt.MatchExactly)
self.report_component.setCurrentIndex(ndx)
settings_layout.addRow("report volume:", self.report_component)
self.use_scene = QCheckBox()
self.use_scene.setChecked(self.settings.use_scene)
self.use_scene.setToolTip(
"quadrants/octants will use the orientation the molecule is displayed in"
)
settings_layout.addRow("use display orientation:", self.use_scene)
self.method.currentTextChanged.connect(
lambda text, widget=leb_widget: widget.setVisible(text == "Lebedev"
))
self.method.currentTextChanged.connect(
lambda text, widget=mc_widget: widget.setVisible(text ==
"Monte-Carlo"))
self.use_centroid = QCheckBox()
self.use_centroid.setChecked(self.settings.use_centroid)
self.use_centroid.setToolTip(
"place the center between selected atoms\n" +
"might be useful for polydentate ligands")
calc_layout.addRow("use centroid of centers:", self.use_centroid)
self.steric_map = QCheckBox()
self.steric_map.setChecked(self.settings.steric_map)
self.steric_map.setToolTip(
"produce a 2D projection of steric bulk\ncauses buried volume to be reported for individual quadrants"
)
steric_layout.addRow("create steric map:", self.steric_map)
self.num_pts = QSpinBox()
self.num_pts.setRange(25, 250)
self.num_pts.setValue(self.settings.num_pts)
self.num_pts.setToolTip("number of points along x and y axes")
steric_layout.addRow("number of points:", self.num_pts)
self.include_vbur = QCheckBox()
self.include_vbur.setChecked(self.settings.include_vbur)
steric_layout.addRow("label quadrants with %V<sub>bur</sub>",
self.include_vbur)
self.map_shape = QComboBox()
self.map_shape.addItems(["circle", "square"])
ndx = self.map_shape.findText(self.settings.map_shape, Qt.MatchExactly)
self.map_shape.setCurrentIndex(ndx)
steric_layout.addRow("map shape:", self.map_shape)
self.auto_minmax = QCheckBox()
self.auto_minmax.setChecked(self.settings.auto_minmax)
steric_layout.addRow("automatic min. and max.:", self.auto_minmax)
self.map_min = QDoubleSpinBox()
self.map_min.setRange(-15., 0.)
self.map_min.setSuffix(" \u212B")
self.map_min.setSingleStep(0.1)
self.map_min.setValue(self.settings.map_min)
steric_layout.addRow("minimum value:", self.map_min)
self.map_max = QDoubleSpinBox()
self.map_max.setRange(0., 15.)
self.map_max.setSuffix(" \u212B")
self.map_max.setSingleStep(0.1)
self.map_max.setValue(self.settings.map_max)
steric_layout.addRow("maximum value:", self.map_max)
self.num_pts.setEnabled(self.settings.steric_map)
self.steric_map.stateChanged.connect(
lambda state, widget=self.num_pts: widget.setEnabled(state == Qt.
Checked))
self.include_vbur.setEnabled(self.settings.steric_map)
self.steric_map.stateChanged.connect(
lambda state, widget=self.include_vbur: widget.setEnabled(
state == Qt.Checked))
self.map_shape.setEnabled(self.settings.steric_map)
self.steric_map.stateChanged.connect(
lambda state, widget=self.map_shape: widget.setEnabled(state == Qt.
Checked))
self.auto_minmax.setEnabled(self.settings.steric_map)
self.steric_map.stateChanged.connect(
lambda state, widget=self.auto_minmax: widget.setEnabled(
state == Qt.Checked))
self.map_min.setEnabled(not self.settings.auto_minmax
and self.settings.steric_map)
self.steric_map.stateChanged.connect(
lambda state, widget=self.map_min, widget2=self.auto_minmax: widget
.setEnabled(state == Qt.Checked and not widget2.isChecked()))
self.auto_minmax.stateChanged.connect(
lambda state, widget=self.map_min, widget2=self.steric_map: widget.
setEnabled(not state == Qt.Checked and widget2.isChecked()))
self.map_max.setEnabled(not self.settings.auto_minmax
and self.settings.steric_map)
self.steric_map.stateChanged.connect(
lambda state, widget=self.map_max, widget2=self.auto_minmax: widget
.setEnabled(state == Qt.Checked and not widget2.isChecked()))
self.auto_minmax.stateChanged.connect(
lambda state, widget=self.map_max, widget2=self.steric_map: widget.
setEnabled(not state == Qt.Checked and widget2.isChecked()))
self.display_cutout = QComboBox()
self.display_cutout.addItems(["no", "free", "buried"])
ndx = self.display_cutout.findText(self.settings.display_cutout,
Qt.MatchExactly)
self.display_cutout.setCurrentIndex(ndx)
self.display_cutout.setToolTip("show free or buried volume")
vol_cutout_layout.addRow("display volume:", self.display_cutout)
self.point_spacing = QDoubleSpinBox()
self.point_spacing.setDecimals(3)
self.point_spacing.setRange(0.01, 0.5)
self.point_spacing.setSingleStep(0.005)
self.point_spacing.setSuffix(" \u212B")
self.point_spacing.setValue(self.settings.point_spacing)
self.point_spacing.setToolTip(
"distance between points on cutout\n" +
"smaller spacing will narrow gaps, but increase time to create the cutout"
)
vol_cutout_layout.addRow("point spacing:", self.point_spacing)
self.intersection_scale = QDoubleSpinBox()
self.intersection_scale.setDecimals(2)
self.intersection_scale.setRange(1., 10.)
self.intersection_scale.setSingleStep(0.5)
self.intersection_scale.setSuffix("x")
self.intersection_scale.setToolTip(
"relative density of points where VDW radii intersect\n" +
"higher density will narrow gaps, but increase time to create cutout"
)
self.intersection_scale.setValue(self.settings.intersection_scale)
vol_cutout_layout.addRow("intersection density:",
self.intersection_scale)
self.cutout_labels = QComboBox()
self.cutout_labels.addItems(["none", "quadrants", "octants"])
ndx = self.cutout_labels.findText(self.settings.cutout_labels,
Qt.MatchExactly)
self.cutout_labels.setCurrentIndex(ndx)
vol_cutout_layout.addRow("label sections:", self.cutout_labels)
self.point_spacing.setEnabled(self.settings.display_cutout != "no")
self.intersection_scale.setEnabled(
self.settings.display_cutout != "no")
self.cutout_labels.setEnabled(self.settings.display_cutout != "no")
self.display_cutout.currentTextChanged.connect(
lambda text, widget=self.point_spacing: widget.setEnabled(text !=
"no"))
self.display_cutout.currentTextChanged.connect(
lambda text, widget=self.intersection_scale: widget.setEnabled(
text != "no"))
self.display_cutout.currentTextChanged.connect(
lambda text, widget=self.cutout_labels: widget.setEnabled(text !=
"no"))
calc_vbur_button = QPushButton(
"calculate % buried volume for selected centers")
calc_vbur_button.clicked.connect(self.calc_vbur)
calc_layout.addRow(calc_vbur_button)
self.calc_vbur_button = calc_vbur_button
remove_vbur_button = QPushButton(
"remove % buried volume visualizations")
remove_vbur_button.clicked.connect(self.del_vbur)
vol_cutout_layout.addRow(remove_vbur_button)
self.table = QTableWidget()
self.table.setColumnCount(3)
self.table.setHorizontalHeaderLabels(['model', 'center', '%Vbur'])
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(
0, QHeaderView.Interactive)
self.table.horizontalHeader().setSectionResizeMode(
1, QHeaderView.Interactive)
self.table.horizontalHeader().setSectionResizeMode(
2, QHeaderView.Stretch)
calc_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)
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)
def __init__(self, flags=constant.DEFAULT, parent=None):
"""
flags: binary flags. see the flags in the constant.py
"""
super(Screenshot, self).__init__(parent)
self._screen = 0
# Init
self.penColorNow = QColor(PENCOLOR)
self.penSizeNow = PENSIZE
self.fontNow = QFont('Sans')
self.clipboard = QApplication.clipboard()
self.drawListResult = [
] # draw list that sure to be drew, [action, coord]
self.drawListProcess = None # the process to the result
self.selectedArea = QRect(
) # a QRect instance which stands for the selected area
self.selectedAreaRaw = QRect()
self.mousePosition = MousePosition.OUTSIDE_AREA # mouse position
self.screenPixel = None
self.textRect = None
self.mousePressed = False
self.action = ACTION_SELECT
self.mousePoint = self.cursor().pos()
self.startX, self.startY = 0, 0 # the point where you start
self.endX, self.endY = 0, 0 # the point where you end
self.pointPath = QPainterPath(
) # the point mouse passes, used by draw free line
self.itemsToRemove = [
] # the items that should not draw on screenshot picture
self.textPosition = None
# result
self.target_img = None
# Init window
self.getscreenshot()
self.setWindowFlags(Qt.WindowStaysOnTopHint | Qt.FramelessWindowHint)
self.setMouseTracking(True)
self.setHorizontalScrollBarPolicy(Qt.ScrollBarAlwaysOff)
self.setVerticalScrollBarPolicy(Qt.ScrollBarAlwaysOff)
self.setContentsMargins(0, 0, 0, 0)
self.setStyleSheet("QGraphicsView { border-style: none; }")
self.tooBar = MyToolBar(flags, self)
self.tooBar.trigger.connect(self.changeAction)
self.penSetBar = None
if flags & constant.RECT or flags & constant.ELLIPSE or flags & constant.LINE or flags & constant.FREEPEN \
or flags & constant.ARROW or flags & constant.TEXT:
self.penSetBar = PenSetWidget(self)
self.penSetBar.penSizeTrigger.connect(self.changePenSize)
self.penSetBar.penColorTrigger.connect(self.changePenColor)
self.penSetBar.fontChangeTrigger.connect(self.changeFont)
self.textInput = TextInput(self)
self.textInput.inputChanged.connect(self.textChange)
self.textInput.cancelPressed.connect(self.cancelInput)
self.textInput.okPressed.connect(self.okInput)
print('======>>> {0}, {1}'.format(self.screenPixel.width(),
self.screenPixel.height()))
self.graphicsScene = QGraphicsScene(0, 0, self.screenPixel.width(),
self.screenPixel.height())
# self.show()
# self.setScene(self.graphicsScene)
# self.windowHandle().setScreen(QGuiApplication.screenAt(QCursor.pos()))
# self.scale = self.get_scale()
# # self.setFixedSize(self.screenPixel.width(), self.screenPixel.height())
# # screen = QApplication.desktop().screenNumber(QApplication.desktop().cursor().pos())
# # _rect = QDesktopWidget().availableGeometry(screen=screen)
# # self.setGeometry(_rect)
# self.setGeometry(QGuiApplication.screenAt(QCursor.pos()).geometry())
# self.showFullScreen()
# self.redraw()
self._show()
QShortcut(QKeySequence('ctrl+s'),
self).activated.connect(self.saveScreenshot)
QShortcut(QKeySequence('esc'), self).activated.connect(self.close)
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.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 __str__(self):
return '{} {} {}'.format(
QKeySequence(self.get_modifiers()).toString(),
self.get_mouse_button().name.encode('utf-8'),
QKeySequence(self.get_key().toString()))
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 createRightClickMenu(self):
menu = GuideActionsMenu(self)
menu.uiAddLayerACT.triggered.connect(self.addLayer)
menu.uiAddSystemACT.triggered.connect(self.addSystem)
menu.uiToggleGdeACT.triggered.connect(
lambda: self.toggleVisibility(gde=True))
menu.uiToggleRigACT.triggered.connect(
lambda: self.toggleVisibility(rig=True))
menu.uiToggleJntACT.triggered.connect(
lambda: self.toggleVisibility(jnt=True))
menu.uiToggleCtlACT.triggered.connect(
lambda: self.toggleVisibility(ctl=True))
menu.uiBuildACT.triggered.connect(self.build)
menu.uiDuplicateACT.triggered.connect(self.duplicate)
menu.uiMirrorACT.triggered.connect(self.mirror)
menu.uiMirrorL2RACT.triggered.connect(self.mirrorL2R)
# menu.uiMirrorR2LACT.triggered.connect(self.MirrorR2L)
# menu.uiSnapACT.triggered.connect(self.snapSystem)
menu.uiDeleteACT.triggered.connect(self.delete)
menu.uiToSceneACT.triggered.connect(self.toScene)
menu.uiFromSceneACT.triggered.connect(self.fromScene)
QShortcut(QKeySequence(Qt.CTRL | Qt.SHIFT | Qt.Key_N), self,
self.addLayer)
QShortcut(QKeySequence(Qt.CTRL | Qt.Key_N), self, self.addSystem)
QShortcut(QKeySequence(Qt.Key_H), self,
lambda: self.toggleVisibility(gde=True))
QShortcut(QKeySequence(Qt.Key_R), self,
lambda: self.toggleVisibility(rig=True))
QShortcut(QKeySequence(Qt.Key_J), self,
lambda: self.toggleVisibility(jnt=True))
QShortcut(QKeySequence(Qt.Key_C), self,
lambda: self.toggleVisibility(ctl=True))
QShortcut(QKeySequence(Qt.CTRL | Qt.Key_B), self, self.build)
QShortcut(QKeySequence(Qt.CTRL | Qt.Key_D), self, self.duplicate)
QShortcut(QKeySequence(Qt.CTRL | Qt.Key_M), self, self.mirror)
QShortcut(QKeySequence(Qt.CTRL | Qt.SHIFT | Qt.Key_M), self,
self.mirrorL2R)
QShortcut(QKeySequence.Delete, self, self.delete)
QShortcut(QKeySequence(Qt.Key_F), self, self.toScene)
QShortcut(QKeySequence(Qt.CTRL | Qt.Key_F), self, self.fromScene)
return menu
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)