def _build_ui(self):
layout = QFormLayout()
self.substituent_table = SubstituentTable(singleSelect=True)
layout.addRow(self.substituent_table)
self.new_residue = QCheckBox()
self.new_residue.setCheckState(
Qt.Checked if SubstituteMouseMode.newRes else Qt.Unchecked)
layout.addRow("new residue:", self.new_residue)
self.res_name = QLineEdit()
self.res_name.setPlaceholderText("leave blank to keep current")
layout.addRow("set residue name:", self.res_name)
self.distance_names = QCheckBox()
self.distance_names.setCheckState(
Qt.Checked if SubstituteMouseMode.useRemoteness else Qt.Unchecked)
layout.addRow("distance atom names:", self.distance_names)
self.keep_open = QCheckBox()
layout.addRow("keep list open:", self.keep_open)
do_it = QPushButton("set substituent")
do_it.clicked.connect(self.set_sub)
layout.addRow(do_it)
self.keep_open.stateChanged.connect(
lambda state: do_it.setVisible(state != Qt.Checked))
self.keep_open.stateChanged.connect(self.sub_changed)
self.substituent_table.table.itemSelectionChanged.connect(
self.sub_changed)
self.new_residue.stateChanged.connect(self.sub_changed)
self.res_name.textChanged.connect(self.sub_changed)
self.distance_names.stateChanged.connect(self.sub_changed)
self.tool_window.ui_area.setLayout(layout)
self.tool_window.manage(None)
class WindowDragger(QFrame, object):
"""
Class to create custom window dragger for Solstice Tools
"""
DEFAULT_LOGO_ICON_SIZE = 22
doubleClicked = Signal()
def __init__(self, window=None, on_close=None):
super(WindowDragger, self).__init__(window)
self._window = window
self._dragging_enabled = True
self._lock_window_operations = False
self._mouse_press_pos = None
self._mouse_move_pos = None
self._dragging_threshold = 5
self._minimize_enabled = True
self._maximize_enabled = True
self._on_close = on_close
self.setObjectName('titleFrame')
self.ui()
# =================================================================================================================
# PROPERTIES
# =================================================================================================================
@property
def contents_layout(self):
return self._contents_layout
@property
def corner_contents_layout(self):
return self._corner_contents_layout
# =================================================================================================================
# OVERRIDES
# =================================================================================================================
def mousePressEvent(self, event):
if event.button() == Qt.LeftButton and self._dragging_enabled:
self._mouse_press_pos = event.globalPos()
self._mouse_move_pos = event.globalPos() - self._window.pos()
super(WindowDragger, self).mousePressEvent(event)
def mouseMoveEvent(self, event):
if event.buttons() & Qt.LeftButton:
global_pos = event.globalPos()
if self._mouse_press_pos and self._dragging_enabled:
moved = global_pos - self._mouse_press_pos
if moved.manhattanLength() > self._dragging_threshold:
diff = global_pos - self._mouse_move_pos
self._window.move(diff)
self._mouse_move_pos = global_pos - self._window.pos()
super(WindowDragger, self).mouseMoveEvent(event)
def mouseDoubleClickEvent(self, event):
if self._lock_window_operations:
return
if self._button_maximized.isVisible():
self._on_maximize_window()
else:
self._on_restore_window()
super(WindowDragger, self).mouseDoubleClickEvent(event)
self.doubleClicked.emit()
def mouseReleaseEvent(self, event):
if self._mouse_press_pos is not None:
if event.button() == Qt.LeftButton and self._dragging_enabled:
moved = event.globalPos() - self._mouse_press_pos
if moved.manhattanLength() > self._dragging_threshold:
event.ignore()
self._mouse_press_pos = None
super(WindowDragger, self).mouseReleaseEvent(event)
# =================================================================================================================
# BASE
# =================================================================================================================
def ui(self):
self.setFixedHeight(qtutils.dpi_scale(40))
main_layout = layouts.HorizontalLayout(spacing=5,
margins=(15, 0, 15, 0))
self.setLayout(main_layout)
self._logo_button = self._setup_logo_button()
self._title_text = label.ClippedLabel(text=self._window.windowTitle())
self._title_text.setObjectName('WindowDraggerLabel')
self._contents_layout = layouts.HorizontalLayout()
self._corner_contents_layout = layouts.HorizontalLayout()
main_layout.addWidget(self._logo_button)
main_layout.addWidget(self._title_text)
main_layout.addItem(
QSpacerItem(25, 0, QSizePolicy.Fixed, QSizePolicy.Fixed))
main_layout.addLayout(self._contents_layout)
main_layout.addLayout(self._corner_contents_layout)
buttons_widget = QWidget()
self.buttons_layout = layouts.HorizontalLayout(spacing=0,
margins=(0, 0, 0, 0))
self.buttons_layout.setAlignment(Qt.AlignRight)
buttons_widget.setLayout(self.buttons_layout)
main_layout.addWidget(buttons_widget)
self._button_minimized = QPushButton()
self._button_minimized.setIconSize(QSize(25, 25))
# self._button_minimized.setSizePolicy(QSizePolicy(QSizePolicy.Fixed, QSizePolicy.Fixed))
self._button_minimized.setIcon(
resources.icon('minimize', theme='window'))
self._button_minimized.setStyleSheet(
'QWidget {background-color: rgba(255, 255, 255, 0); border:0px;}')
self._button_maximized = QPushButton()
self._button_maximized.setIcon(
resources.icon('maximize', theme='window'))
# self._button_maximized.setSizePolicy(QSizePolicy(QSizePolicy.Fixed, QSizePolicy.Fixed))
self._button_maximized.setStyleSheet(
'QWidget {background-color: rgba(255, 255, 255, 0); border:0px;}')
self._button_maximized.setIconSize(QSize(25, 25))
self._button_restored = QPushButton()
# self._button_restored.setSizePolicy(QSizePolicy(QSizePolicy.Fixed, QSizePolicy.Fixed))
self._button_restored.setVisible(False)
self._button_restored.setIcon(resources.icon('restore',
theme='window'))
self._button_restored.setStyleSheet(
'QWidget {background-color: rgba(255, 255, 255, 0); border:0px;}')
self._button_restored.setIconSize(QSize(25, 25))
self._button_closed = QPushButton()
# button_closed.setSizePolicy(QSizePolicy(QSizePolicy.Fixed, QSizePolicy.Fixed))
self._button_closed.setIcon(resources.icon('close', theme='window'))
self._button_closed.setStyleSheet(
'QWidget {background-color: rgba(255, 255, 255, 0); border:0px;}')
self._button_closed.setIconSize(QSize(25, 25))
self.buttons_layout.addWidget(self._button_minimized)
self.buttons_layout.addWidget(self._button_maximized)
self.buttons_layout.addWidget(self._button_restored)
self.buttons_layout.addWidget(self._button_closed)
self._button_maximized.clicked.connect(self._on_maximize_window)
self._button_minimized.clicked.connect(self._on_minimize_window)
self._button_restored.clicked.connect(self._on_restore_window)
self._button_closed.clicked.connect(self._on_close_window)
def set_icon(self, icon=None, highlight=False):
"""
Sets the icon of the window dragger
:param icon: QIcon
:param highlight: bool
"""
icon = icon or self._window.windowIcon()
if not icon or icon.isNull():
icon = resources.icon('tpDcc')
size = self.DEFAULT_LOGO_ICON_SIZE
if highlight:
self._logo_button.set_icon(
[icon],
colors=[None],
tint_composition=QPainter.CompositionMode_Plus,
size=size,
icon_scaling=[1],
color_offset=0,
grayscale=True)
else:
self._logo_button.set_icon([icon],
colors=None,
size=size,
icon_scaling=[1],
color_offset=0)
self._logo_button.set_icon_idle(icon)
# self._lbl_icon.setPixmap(icon.pixmap(icon.actualSize(QSize(24, 24))))
def set_height(self, value):
"""
Sets the size of the dragger and updates icon
:param value: float
"""
self.setFixedHeight(qtutils.dpi_scale(value))
def set_title(self, title):
"""
Sets the title of the window dragger
:param title: str
"""
self._title_text.setText(title)
def set_dragging_enabled(self, flag):
"""
Sets whether or not drag functionality is enabled
:param flag: bool
"""
self._dragging_enabled = flag
def set_minimize_enabled(self, flag):
"""
Sets whether dragger shows minimize button or not
:param flag: bool
"""
self._minimize_enabled = flag
self._button_minimized.setVisible(flag)
def set_maximized_enabled(self, flag):
"""
Sets whether dragger shows maximize button or not
:param flag: bool
"""
self._maximize_enabled = flag
self._button_maximized.setVisible(flag)
def show_logo(self):
"""
Shows window logo
"""
self._logo_button.setVisible(True)
def hide_logo(self):
"""
Hides window logo
"""
self._logo_button.setVisible(False)
def set_window_buttons_state(self, state, show_close_button=False):
"""
Sets the state of the dragger buttons
:param state: bool
:param show_close_button: bool
"""
self._lock_window_operations = not state
self._button_closed.setEnabled(state or show_close_button)
self._button_closed.setVisible(state or show_close_button)
if self._maximize_enabled:
self._button_maximized.setEnabled(state)
self._button_maximized.setVisible(state)
else:
self._button_maximized.setEnabled(False)
self._button_maximized.setVisible(False)
if self._minimize_enabled:
self._button_minimized.setEnabled(state)
self._button_minimized.setVisible(state)
else:
self._button_minimized.setEnabled(False)
self._button_minimized.setVisible(False)
if not state:
self._button_restored.setEnabled(state)
self._button_restored.setVisible(state)
else:
if self.isMaximized():
self._button_restored.setEnabled(state)
self._button_restored.setVisible(state)
def set_frameless_enabled(self, frameless=False):
"""
Enables/Disables frameless mode or OS system default
:param frameless: bool
"""
from tpDcc.managers import tools
tool_inst = tools.ToolsManager().get_tool_by_plugin_instance(
self._window)
if not tool_inst:
return
offset = QPoint()
if self._window.docked():
rect = self._window.rect()
pos = self._window.mapToGlobal(QPoint(-10, -10))
rect.setWidth(rect.width() + 21)
self._window.close()
else:
rect = self.window().rect()
pos = self.window().pos()
offset = QPoint(3, 15)
self.window().close()
tool_inst._launch(launch_frameless=frameless)
new_tool = tool_inst.latest_tool()
QTimer.singleShot(
0,
lambda: new_tool.window().setGeometry(pos.x() + offset.x(),
pos.y() + offset.y(),
rect.width(), rect.height()))
new_tool.framelessChanged.emit(frameless)
QApplication.processEvents()
return new_tool
def _setup_logo_button(self):
"""
Internal function that setup window dragger button logo
:return: IconMenuButton
"""
from tpDcc.libs.qt.widgets import buttons
logo_button = buttons.IconMenuButton(parent=self)
logo_button.setIconSize(QSize(24, 24))
logo_button.setFixedSize(QSize(30, 30))
self._toggle_frameless = logo_button.addAction(
'Toggle Frameless Mode',
connect=self._on_toggle_frameless_mode,
checkable=True)
self._toggle_frameless.setChecked(self._window.is_frameless())
logo_button.set_menu_align(Qt.AlignLeft)
return logo_button
def _on_toggle_frameless_mode(self, action):
"""
Internal callback function that is called when switch frameless mode button is pressed by user
:param flag: bool
"""
self.set_frameless_enabled(action.isChecked())
def _on_maximize_window(self):
"""
Internal callback function that is called when the user clicks on maximize button
"""
self._button_restored.setVisible(True)
self._button_maximized.setVisible(False)
self._window.setWindowState(Qt.WindowMaximized)
def _on_minimize_window(self):
"""
Internal callback function that is called when the user clicks on minimize button
"""
self._window.setWindowState(Qt.WindowMinimized)
def _on_restore_window(self):
"""
Internal callback function that is called when the user clicks on restore button
"""
self._button_restored.setVisible(False)
self._button_maximized.setVisible(True)
self._window.setWindowState(Qt.WindowNoState)
def _on_close_window(self):
"""
Internal callback function that is called when the user clicks on close button
"""
from tpDcc.managers import tools
closed = False
if hasattr(self._window, 'WindowId'):
closed = tools.ToolsManager().close_tool(self._window.WindowId,
force=False)
if not closed:
if hasattr(self._window, 'docked'):
if self._window.docked():
self._window.fade_close()
else:
self.window().fade_close()
else:
self._window.fade_close()
class WindowStatusBar(statusbar.StatusWidget, object):
def __init__(self, parent=None):
super(WindowStatusBar, self).__init__(parent)
self._info_url = None
self._tool = None
self.setFixedHeight(25)
self._info_btn = QPushButton()
self._info_btn.setIconSize(QSize(25, 25))
self._info_btn.setSizePolicy(QSizePolicy(QSizePolicy.Fixed, QSizePolicy.Fixed))
self._info_btn.setIcon(resources.icon('info1'))
self._info_btn.setStyleSheet('QWidget {background-color: rgba(255, 255, 255, 0); border:0px;}')
self._bug_btn = QPushButton()
self._bug_btn.setIconSize(QSize(25, 25))
self._bug_btn.setSizePolicy(QSizePolicy.Fixed, QSizePolicy.Fixed)
self._bug_btn.setIcon(resources.icon('bug'))
self._bug_btn.setStyleSheet('QWidget {background-color: rgba(255, 255, 255, 0); border:0px;}')
self.main_layout.insertWidget(0, self._info_btn)
self.main_layout.insertWidget(1, self._bug_btn)
self._info_btn.clicked.connect(self._on_open_url)
self._bug_btn.clicked.connect(self._on_send_bug)
def set_info_url(self, url):
"""
Sets the URL used to open tool info documentation web
:param url: str
"""
self._info_url = url
def set_tool(self, tool):
"""
:param tool:
:return:
"""
self._tool = tool
def has_url(self):
"""
Returns whether the URL documentation web is set or not
:return: bool
"""
if self._info_url:
return True
return False
def has_tool(self):
"""
Returns whether window has a tool attached or not
:return: bool
"""
if self._tool:
return True
return False
def show_info(self):
"""
Shows the info button of the status bar
"""
self._info_btn.setVisible(True)
def hide_info(self):
"""
Hides the info button of the status bar
"""
self._info_btn.setVisible(False)
def show_bug(self):
self._bug_btn.setVisible(True)
def hide_bug(self):
self._bug_btn.setVisible(False)
def open_info_url(self):
"""
Opens tool documentation URL in user web browser
"""
if not self._project:
return False
if self._info_url:
webbrowser.open_new_tab(self._info_url)
def _on_send_bug(self):
if not self._project:
return False
# tools.ToolsManager().run_tool(self._project, 'bugtracker', extra_args={'tool': self._tool})
def _on_open_url(self):
"""
Internal callback function that is called when the user presses the info icon button
:return:
"""
self.open_info_url()
def _build_ui(self):
layout = QFormLayout()
initial_elements = []
if ChangeElementMouseMode.element:
initial_elements = [ChangeElementMouseMode.element]
else:
initial_elements = ["C"]
self.periodic_table = PeriodicTable(select_multiple=False,
initial_elements=initial_elements)
self.periodic_table.elementSelectionChanged.connect(
self.element_changed)
layout.addRow(self.periodic_table)
self.vsepr = QComboBox()
self.vsepr.addItems([
"do not change", # 0
"linear (1 bond)", # 1
"linear (2 bonds)", # 2
"trigonal planar (2 bonds)", # 3
"tetrahedral (2 bonds)", # 4
"trigonal planar", # 5
"tetrahedral (3 bonds)", # 6
"T-shaped", # 7
"trigonal pyramidal", # 8
"tetrahedral", # 9
"sawhorse", #10
"seesaw", #11
"square planar", #12
"trigonal bipyramidal", #13
"square pyramidal", #14
"pentagonal", #15
"octahedral", #16
"hexagonal", #17
"trigonal prismatic", #18
"pentagonal pyramidal", #19
"capped octahedral", #20
"capped trigonal prismatic", #21
"heptagonal", #22
"hexagonal pyramidal", #23
"pentagonal bipyramidal", #24
"biaugmented trigonal prismatic", #25
"cubic", #26
"elongated trigonal bipyramidal", #27
"hexagonal bipyramidal", #28
"heptagonal pyramidal", #29
"octagonal", #30
"square antiprismatic", #31
"trigonal dodecahedral", #32
"capped cube", #33
"capped square antiprismatic", #34
"enneagonal", #35
"heptagonal bipyramidal", #36
"hula-hoop", #37
"triangular cupola", #38
"tridiminished icosahedral", #39
"muffin", #40
"octagonal pyramidal", #41
"tricapped trigonal prismatic", #42
])
self.vsepr.setCurrentIndex(9)
self.vsepr.insertSeparator(33)
self.vsepr.insertSeparator(25)
self.vsepr.insertSeparator(20)
self.vsepr.insertSeparator(16)
self.vsepr.insertSeparator(13)
self.vsepr.insertSeparator(8)
self.vsepr.insertSeparator(5)
self.vsepr.insertSeparator(2)
self.vsepr.insertSeparator(1)
self.vsepr.insertSeparator(0)
self.vsepr.currentTextChanged.connect(self.element_changed)
layout.addRow("shape:", self.vsepr)
self.keep_open = QCheckBox()
layout.addRow("keep table open:", self.keep_open)
if ChangeElementMouseMode.vsepr:
ndx = self.vsepr.findText(ChangeElementMouseMode.vsepr,
Qt.MatchExactly)
if ndx != -1:
self.vsepr.setCurrentIndex(ndx)
do_it = QPushButton("set element and shape")
do_it.clicked.connect(self.set_selected)
layout.addRow(do_it)
self.keep_open.stateChanged.connect(
lambda state: do_it.setVisible(state != Qt.Checked))
self.keep_open.stateChanged.connect(self.element_changed)
self.tool_window.ui_area.setLayout(layout)
self.tool_window.manage(None)
class PrecisionRotate(ToolInstance):
help = "https://github.com/QChASM/SEQCROW/wiki/Rotate-Tool"
SESSION_ENDURING = False
SESSION_SAVE = False
def __init__(self, session, name):
super().__init__(session, name)
self.tool_window = MainToolWindow(self)
self.settings = _PrecisionRotateSettings(session, name)
self.bonds = {}
self.bond_centers = {}
self.groups = {}
self.perpendiculars = {}
self.perp_centers = {}
self.manual_center = {}
self._build_ui()
self._show_rot_vec = self.session.triggers.add_handler(
SELECTION_CHANGED, self.show_rot_vec)
global_triggers = get_triggers()
self._changes = global_triggers.add_handler("changes done",
self.show_rot_vec)
self.show_rot_vec()
def _build_ui(self):
layout = QGridLayout()
layout.addWidget(QLabel("center of rotation:"), 0, 0, 1, 1,
Qt.AlignLeft | Qt.AlignVCenter)
self.cor_button = QComboBox()
self.cor_button.addItems(
["automatic", "select atoms", "view's center of rotation"])
layout.addWidget(self.cor_button, 0, 1, 1, 1, Qt.AlignTop)
self.set_cor_selection = QPushButton("set selection")
self.cor_button.currentTextChanged.connect(
lambda t, widget=self.set_cor_selection: widget.setEnabled(
t == "select atoms"))
self.set_cor_selection.clicked.connect(self.manual_cor)
layout.addWidget(self.set_cor_selection, 0, 2, 1, 1, Qt.AlignTop)
self.set_cor_selection.setEnabled(False)
layout.addWidget(QLabel("rotation vector:"), 1, 0, 1, 1,
Qt.AlignLeft | Qt.AlignVCenter)
self.vector_option = QComboBox()
self.vector_option.addItems([
"axis", "view axis", "bond", "perpendicular to plane",
"centroid of atoms", "custom"
])
layout.addWidget(self.vector_option, 1, 1, 1, 1, Qt.AlignVCenter)
vector = QWidget()
vector.setToolTip("vector will be normalized before rotating")
vector_layout = QHBoxLayout(vector)
vector_layout.setContentsMargins(0, 0, 0, 0)
self.vector_x = QDoubleSpinBox()
self.vector_y = QDoubleSpinBox()
self.vector_z = QDoubleSpinBox()
self.vector_z.setValue(1.0)
for c, t in zip([self.vector_x, self.vector_y, self.vector_z],
[" x", " y", " z"]):
c.setSingleStep(0.01)
c.setRange(-100, 100)
# c.setSuffix(t)
c.valueChanged.connect(self.show_rot_vec)
vector_layout.addWidget(c)
layout.addWidget(vector, 1, 2, 1, 1, Qt.AlignTop)
vector.setVisible(self.vector_option.currentText() == "custom")
self.vector_option.currentTextChanged.connect(
lambda text, widget=vector: widget.setVisible(text == "custom"))
self.view_axis = QComboBox()
self.view_axis.addItems(["z", "y", "x"])
layout.addWidget(self.view_axis, 1, 2, 1, 1, Qt.AlignTop)
self.view_axis.setVisible(
self.vector_option.currentText() == "view axis")
self.vector_option.currentTextChanged.connect(
lambda text, widget=self.view_axis: widget.setVisible(text ==
"view axis"))
self.axis = QComboBox()
self.axis.addItems(["z", "y", "x"])
layout.addWidget(self.axis, 1, 2, 1, 1, Qt.AlignTop)
self.axis.setVisible(self.vector_option.currentText() == "axis")
self.vector_option.currentTextChanged.connect(
lambda text, widget=self.axis: widget.setVisible(text == "axis"))
self.bond_button = QPushButton("set selected bond")
self.bond_button.clicked.connect(self.set_bonds)
layout.addWidget(self.bond_button, 1, 2, 1, 1, Qt.AlignTop)
self.bond_button.setVisible(self.vector_option.currentText() == "bond")
self.vector_option.currentTextChanged.connect(
lambda text, widget=self.bond_button: widget.setVisible(text ==
"bond"))
self.perp_button = QPushButton("set selected atoms")
self.perp_button.clicked.connect(self.set_perpendicular)
layout.addWidget(self.perp_button, 1, 2, 1, 1, Qt.AlignTop)
self.perp_button.setVisible(
self.vector_option.currentText() == "perpendicular to plane")
self.vector_option.currentTextChanged.connect(
lambda text, widget=self.perp_button: widget.setVisible(
text == "perpendicular to plane"))
self.group_button = QPushButton("set selected atoms")
self.group_button.clicked.connect(self.set_group)
layout.addWidget(self.group_button, 1, 2, 1, 1, Qt.AlignTop)
self.group_button.setVisible(
self.vector_option.currentText() == "centroid of atoms")
self.vector_option.currentTextChanged.connect(
lambda text, widget=self.group_button: widget.setVisible(
text == "centroid of atoms"))
layout.addWidget(QLabel("angle:"), 2, 0, 1, 1,
Qt.AlignLeft | Qt.AlignVCenter)
self.angle = QDoubleSpinBox()
self.angle.setRange(-360, 360)
self.angle.setSingleStep(5)
self.angle.setSuffix("°")
layout.addWidget(self.angle, 2, 1, 1, 1,
Qt.AlignLeft | Qt.AlignVCenter)
layout.addWidget(QLabel("preview rotation axis:"), 3, 0, 1, 1,
Qt.AlignLeft | Qt.AlignVCenter)
self.display_rot_vec = QCheckBox()
self.display_rot_vec.setCheckState(Qt.Checked)
self.display_rot_vec.stateChanged.connect(self.show_rot_vec)
layout.addWidget(self.display_rot_vec, 3, 1, 1, 1,
Qt.AlignLeft | Qt.AlignVCenter)
rotate_button = QPushButton("rotate selected atoms")
rotate_button.clicked.connect(self.do_rotate)
layout.addWidget(rotate_button, 4, 0, 1, 3, Qt.AlignTop)
self.rotate_button = rotate_button
self.status_bar = QStatusBar()
self.status_bar.setSizeGripEnabled(False)
layout.addWidget(self.status_bar, 5, 0, 1, 3, Qt.AlignTop)
self.vector_option.currentTextChanged.connect(self.show_auto_status)
self.cor_button.currentIndexChanged.connect(
lambda *args: self.show_auto_status("select atoms"))
self.cor_button.currentIndexChanged.connect(self.show_rot_vec)
self.set_cor_selection.clicked.connect(self.show_rot_vec)
self.vector_option.currentIndexChanged.connect(self.show_rot_vec)
self.axis.currentIndexChanged.connect(self.show_rot_vec)
self.view_axis.currentIndexChanged.connect(self.show_rot_vec)
self.bond_button.clicked.connect(self.show_rot_vec)
self.perp_button.clicked.connect(self.show_rot_vec)
self.group_button.clicked.connect(self.show_rot_vec)
layout.setRowStretch(0, 0)
layout.setRowStretch(1, 0)
layout.setRowStretch(2, 0)
layout.setRowStretch(3, 0)
layout.setRowStretch(4, 0)
layout.setRowStretch(5, 1)
layout.setColumnStretch(0, 0)
layout.setColumnStretch(1, 1)
layout.setColumnStretch(2, 1)
self.tool_window.ui_area.setLayout(layout)
self.tool_window.manage(None)
def manual_cor(self, *args):
selection = selected_atoms(self.session)
models = {}
for atom in selection:
if atom.structure not in models:
models[atom.structure] = [atom]
else:
models[atom.structure].append(atom)
self.manual_center = {}
for model in models:
atoms = models[model]
coords = np.array([atom.coord for atom in atoms])
self.manual_center[model] = np.mean(coords, axis=0)
def show_auto_status(self, text):
if self.cor_button.currentText() == "automatic":
if text == "bond":
self.status_bar.showMessage(
"center set to one of the bonded atoms")
elif text == "perpendicular to plane":
self.status_bar.showMessage("center set to centroid of atoms")
else:
self.status_bar.showMessage(
"center set to centroid of rotating atoms")
elif self.cor_button.currentText() == "select atoms":
self.status_bar.showMessage(
"center set to centroid of specified atoms")
else:
self.status_bar.showMessage(
"center set to view's center of rotation")
def set_bonds(self, *args):
bonds = selected_bonds(self.session)
if len(bonds) == 0:
self.session.logger.error("no bonds selected")
return
models = [bond.structure for bond in bonds]
if any(models.count(m) > 1 for m in models):
self.session.logger.error(
"multiple bonds selected on the same structure")
return
self.bonds = {
model: (bond.atoms[0].coord - bond.atoms[1].coord)
for model, bond in zip(models, bonds)
}
self.bond_centers = {
model: bond.atoms[1].coord
for model, bond in zip(models, bonds)
}
def set_perpendicular(self, *args):
atoms = selected_atoms(self.session)
if len(atoms) == 0:
self.session.logger.error("no atoms selected")
return
self.perpendiculars = {}
self.perp_centers = {}
models = set(atom.structure for atom in atoms)
for model in models:
atom_coords = []
for atom in atoms:
if atom.structure is model:
atom_coords.append(atom.coord)
if len(atom_coords) < 3:
self.session.logger.error("fewer than 3 atoms selected on %s" %
model.atomspec)
continue
xyz = np.array(atom_coords)
xyz -= np.mean(atom_coords, axis=0)
R = np.dot(xyz.T, xyz)
u, s, vh = np.linalg.svd(R, compute_uv=True)
vector = u[:, -1]
self.perpendiculars[model] = vector
self.perp_centers[model] = np.mean(atom_coords, axis=0)
def set_group(self, *args):
atoms = selected_atoms(self.session)
if len(atoms) == 0:
self.session.logger.error("no atoms selected")
return
self.groups = {}
models = set(atom.structure for atom in atoms)
for model in models:
atom_coords = []
for atom in atoms:
if atom.structure is model:
atom_coords.append(atom.coord)
self.groups[model] = np.mean(atom_coords, axis=0)
def do_rotate(self, *args):
selection = selected_atoms(self.session)
models = {}
for atom in selection:
if atom.structure not in models:
models[atom.structure] = [atom]
else:
models[atom.structure].append(atom)
if len(models.keys()) == 0:
return
if self.vector_option.currentText() == "axis":
if self.axis.currentText() == "z":
vector = np.array([0., 0., 1.])
elif self.axis.currentText() == "y":
vector = np.array([0., 1., 0.])
elif self.axis.currentText() == "x":
vector = np.array([1., 0., 0.])
elif self.vector_option.currentText() == "view axis":
if self.view_axis.currentText() == "z":
vector = self.session.view.camera.get_position().axes()[2]
elif self.view_axis.currentText() == "y":
vector = self.session.view.camera.get_position().axes()[1]
elif self.view_axis.currentText() == "x":
vector = self.session.view.camera.get_position().axes()[0]
elif self.vector_option.currentText() == "bond":
vector = self.bonds
elif self.vector_option.currentText() == "perpendicular to plane":
vector = self.perpendiculars
elif self.vector_option.currentText() == "centroid of atoms":
vector = self.groups
elif self.vector_option.currentText() == "custom":
x = self.vector_x.value()
y = self.vector_y.value()
z = self.vector_z.value()
vector = np.array([x, y, z])
angle = np.deg2rad(self.angle.value())
center = {}
for model in models:
atoms = models[model]
coords = np.array([atom.coord for atom in atoms])
center[model] = np.mean(coords, axis=0)
if self.cor_button.currentText() == "automatic":
if self.vector_option.currentText() == "perpendicular to plane":
center = self.perp_centers
elif self.vector_option.currentText() == "bond":
center = self.bond_centers
elif self.cor_button.currentText() == "select atoms":
center = self.manual_center
else:
center = self.session.main_view.center_of_rotation
for model in models:
if isinstance(vector, dict):
if model not in vector.keys():
continue
else:
v = vector[model]
else:
v = vector
if isinstance(center, dict):
if model not in center.keys():
continue
else:
c = center[model]
else:
c = center
if self.vector_option.currentText(
) == "centroid of atoms" and self.cor_button.currentText(
) != "automatic":
v = v - c
v = v / np.linalg.norm(v)
q = np.hstack(([np.cos(angle / 2)], v * np.sin(angle / 2)))
q /= np.linalg.norm(q)
qs = q[0]
qv = q[1:]
xyz = np.array([a.coord for a in models[model]])
xyz -= c
xprod = np.cross(qv, xyz)
qs_xprod = 2 * qs * xprod
qv_xprod = 2 * np.cross(qv, xprod)
xyz += qs_xprod + qv_xprod + c
for t, coord in zip(models[model], xyz):
t.coord = coord
def show_rot_vec(self, *args):
for model in self.session.models.list(type=Generic3DModel):
if model.name == "rotation vector":
model.delete()
if self.display_rot_vec.checkState() == Qt.Unchecked:
return
selection = selected_atoms(self.session)
if len(selection) == 0:
return
models = {}
for atom in selection:
if atom.structure not in models:
models[atom.structure] = [atom]
else:
models[atom.structure].append(atom)
if len(models.keys()) == 0:
return
if self.vector_option.currentText() == "axis":
if self.axis.currentText() == "z":
vector = np.array([0., 0., 1.])
elif self.axis.currentText() == "y":
vector = np.array([0., 1., 0.])
elif self.axis.currentText() == "x":
vector = np.array([1., 0., 0.])
elif self.vector_option.currentText() == "view axis":
if self.view_axis.currentText() == "z":
vector = self.session.view.camera.get_position().axes()[2]
elif self.view_axis.currentText() == "y":
vector = self.session.view.camera.get_position().axes()[1]
elif self.view_axis.currentText() == "x":
vector = self.session.view.camera.get_position().axes()[0]
elif self.vector_option.currentText() == "bond":
vector = self.bonds
elif self.vector_option.currentText() == "perpendicular to plane":
vector = self.perpendiculars
elif self.vector_option.currentText() == "centroid of atoms":
vector = self.groups
elif self.vector_option.currentText() == "custom":
x = self.vector_x.value()
y = self.vector_y.value()
z = self.vector_z.value()
vector = np.array([x, y, z])
center = {}
for model in models:
atoms = models[model]
coords = np.array([atom.coord for atom in atoms])
center[model] = np.mean(coords, axis=0)
if self.cor_button.currentText() == "automatic":
if self.vector_option.currentText() == "perpendicular to plane":
center = self.perp_centers
elif self.vector_option.currentText() == "bond":
center = self.bond_centers
elif self.cor_button.currentText() == "select atoms":
center = self.manual_center
else:
center = self.session.main_view.center_of_rotation
for model in models:
if isinstance(vector, dict):
if model not in vector.keys():
continue
else:
v = vector[model]
else:
v = vector
if isinstance(center, dict):
if model not in center.keys():
continue
else:
c = center[model]
else:
c = center
if self.vector_option.currentText(
) == "centroid of atoms" and self.cor_button.currentText(
) != "automatic":
v = v - c
if np.linalg.norm(v) == 0:
continue
residues = []
for atom in models[model]:
if atom.residue not in residues:
residues.append(atom.residue)
v_c = c + v
s = ".color red\n"
s += ".arrow %10.6f %10.6f %10.6f %10.6f %10.6f %10.6f 0.2 0.4 0.7\n" % (
*c, *v_c)
stream = BytesIO(bytes(s, 'utf-8'))
bild_obj, status = read_bild(self.session, stream,
"rotation vector")
self.session.models.add(bild_obj, parent=model)
def delete(self):
self.session.triggers.remove_handler(self._show_rot_vec)
global_triggers = get_triggers()
global_triggers.remove_handler(self._changes)
for model in self.session.models.list(type=Generic3DModel):
if model.name == "rotation vector":
model.delete()
return super().delete()
def close(self):
self.session.triggers.remove_handler(self._show_rot_vec)
global_triggers = get_triggers()
global_triggers.remove_handler(self._changes)
for model in self.session.models.list(type=Generic3DModel):
if model.name == "rotation vector":
model.delete()
return super().close()
class WidgetItem(QFrame, object):
closed = Signal(QWidget)
deleted = Signal(QWidget)
def __init__(self,
item_height=150,
item_width=300,
height_offset=10,
width_offset=10,
has_title=True,
editable_title=True,
is_closable=True,
parent=None):
super(WidgetItem, self).__init__(parent=parent)
self._item_height = item_height
self._item_width = item_width
self._height_offset = height_offset
self._width_offset = width_offset
self._has_title = has_title
self._editable_title = editable_title
self._is_closable = is_closable
self._animation = None
self.setFrameStyle(QFrame.Panel | QFrame.Raised)
self.ui()
def ui(self):
self.setLayout(layouts.VerticalLayout(spacing=0, margins=(3, 1, 3, 3)))
self.main_layout = layouts.VerticalLayout(spacing=5,
margins=(2, 2, 2, 2))
main_widget = QWidget()
if self._item_height:
main_widget.setFixedHeight(self._item_height - self._height_offset)
if self._item_width:
main_widget.setFixedWidth(self._item_width - self._width_offset)
main_widget.setLayout(self.main_layout)
self.layout().addWidget(main_widget)
# =====================================================
# This layout is used to add custom widgets before the title of the node
self.buttons_layout = layouts.VerticalLayout(spacing=2,
margins=(2, 2, 2, 2))
title_layout = layouts.HorizontalLayout()
title_layout.addLayout(self.buttons_layout)
title_line = QLineEdit('Untitled')
if not self._editable_title:
title_line.setEnabled(False)
if self._has_title:
title_layout.addWidget(title_line)
self._close_btn = QPushButton('X')
self._close_btn.setFixedHeight(20)
self._close_btn.setFixedWidth(20)
self._close_btn.clicked.connect(self.close_widget)
if self._is_closable:
title_layout.addWidget(self._close_btn)
self.main_layout.addLayout(title_layout)
def hide_close_button(self, value=True):
self._close_btn.setVisible(not (value))
def close_widget(self):
if self._is_closable:
self.closed.emit(self)
def delete_widget(self):
self.deleted.emit(self)
def _animate_expand(self, value):
size_anim = QPropertyAnimation(self, 'geometry')
geometry = self.geometry()
width = geometry.width()
x, y, _, _ = geometry.getCoords()
size_start = QRect(x, y, width, int(not (value)) * 150)
size_end = QRect(x, y, width, value * 150)
size_anim.setStartValue(size_start)
size_anim.setEndValue(size_end)
size_anim.setDuration(300)
size_anim_curve = QEasingCurve()
if value:
size_anim_curve.setType(QEasingCurve.InQuad)
else:
size_anim_curve.setType(QEasingCurve.OutQuad)
size_anim.setEasingCurve(size_anim_curve)
# =================================================== Animation Sequence
self._animation = QSequentialAnimationGroup()
self._animation.addAnimation(size_anim)
size_anim.valueChanged.connect(self._force_resize)
if not value:
self._animation.finished.connect(self.delete_widget)
self._animation.start(QAbstractAnimation.DeleteWhenStopped)
def _force_resize(self, new_height):
# Force widget item parent to reevaluate its size
self.setFixedHeight(new_height.height())
class Badge(base.BaseWidget, object):
"""
Widget that can be located near notification or user avatars to display unread messages count
We support 3 types of styles:
1. dof: show a dot
2. count: show a number
3. text: show a string
"""
def __init__(self, widget=None, parent=None):
self._dot = None
self._text = None
self._count = None
self._widget = widget
self._overflow_count = 99
super(Badge, self).__init__(parent=parent)
# =================================================================================================================
# PROPERTIES
# =================================================================================================================
@property
def overflow(self):
"""
Returns current overflow number
:return: int
"""
return self._overflow_count
@overflow.setter
def overflow(self, value):
"""
Sets overflow number
:param value: int
"""
self._overflow_count = value
self._update_number()
@property
def count(self):
"""
Returns current badge count number
:return: int
"""
return self._count
@count.setter
def count(self, value):
"""
Sets current badge count number
:param value: int
"""
self._count = value
self._update_number()
@property
def text(self):
"""
Returns current badge text
:return: str
"""
return self._text
@text.setter
def text(self, value):
"""
Sets current badge text
:param value: str
"""
self._text = value
self._badge_btn.setText(self._text)
self._badge_btn.setVisible(bool(self._text))
self._dot = None
self.style().polish(self)
def _get_dot(self):
"""
Returns whether or not current badge style is dot
:return: bool
"""
return self._dot
def _set_dot(self, flag):
"""
Sets whether or not current badge style is dot
:param flag: bool
"""
self._dot = flag
self._badge_btn.setText('')
self._badge_btn.setVisible(flag)
self.style().polish(self)
dot = Property(bool, _get_dot, _set_dot)
# =================================================================================================================
# OVERRIDES
# =================================================================================================================
def get_main_layout(self):
main_layout = layouts.GridLayout(margins=(0, 0, 0, 0))
return main_layout
def ui(self):
super(Badge, self).ui()
self._badge_btn = QPushButton()
self._badge_btn.setSizePolicy(QSizePolicy.Minimum, QSizePolicy.Minimum)
if self._widget is not None:
self.main_layout.addWidget(self._widget, 0, 0)
self.main_layout.addWidget(self._badge_btn, 0, 0,
Qt.AlignTop | Qt.AlignRight)
# =================================================================================================================
# BASE
# =================================================================================================================
@classmethod
def create_dot(cls, show=False, widget=None, parent=None):
"""
Creates a new badge with dot style
:param show: bool
:param widget: QWidget
:param parent: QWidget
:return: Badge
"""
inst = cls(widget=widget, parent=parent)
inst.dot = show
return inst
@classmethod
def create_count(cls, count=0, widget=None, parent=None):
"""
Creates a new badge with count style
:param count: int
:param widget: QWidget
:param parent: QWidget
:return: Badge
"""
inst = cls(widget=widget, parent=parent)
inst.count = count
return inst
@classmethod
def create_text(cls, text='', widget=None, parent=None):
"""
Creates a new badge with dot style
:param text: str
:param widget: QWidget
:param parent: QWidget
:return: Badge
"""
inst = cls(widget=widget, parent=parent)
inst.text = text
return inst
# =================================================================================================================
# INTERNAL
# =================================================================================================================
def _update_number(self):
"""
Internal function that updates overflow number
"""
self._badge_btn.setText(
formatters.overflow_format(self._count, self._overflow_count))
self._badge_btn.setVisible(self._count > 0)
self._dot = None
self.style().polish(self)
