class ExtGuiFrame(QtWidgets.QFrame):
def mouseDoubleClickEvent(_, event):
self.toggle_ext_window_dockable(True)
_size_hint = QtCore.QSize(options.win_x, options.ext_y)
def sizeHint(self):
return self._size_hint
def make_pymol_qicon():
icons_dir = os.path.expandvars('$PYMOL_DATA/pymol/icons')
icon = QtGui.QIcon()
for size in (16, 32, 128):
icon.addFile(os.path.join(icons_dir, 'icon2_%dx%d.png' % (size, size)),
QtCore.QSize(size, size))
return icon
def update_pyvol(form):
""" GUI wrapper for updating PyVOL using pip
"""
update_pypi_pyvol()
msg = QtWidgets.QMessageBox()
msg.setIcon(QtWidgets.QMessageBox.Information)
msg.setWindowTitle("PyVOL Updated")
msg.setInformativeText("The PyVOL backend has been updated; however, PyMOL will not load the new code until it is restarted.")
msg.setStandardButtons(QtWidgets.QMessageBox.Ok)
msg.setMinimumSize(QtCore.QSize(600, 200)) # Doesn't seem to work
msg.exec_()
refresh_installation_status(form)
def uninstall_pyvol(form):
""" Attempts to uninstall PyVOL using pip
"""
subprocess.check_output([sys.executable, "-m", "pip", "uninstall", "-y", "bio-pyvol"])
msg = QtWidgets.QMessageBox()
msg.setIcon(QtWidgets.QMessageBox.Information)
msg.setWindowTitle("PyVOL Backend Uninstalled")
msg.setInformativeText("The PyVOL backend has been uninstalled; however, the plugin must also be uninstalled using PyMOL's plugin manager.")
msg.setStandardButtons(QtWidgets.QMessageBox.Ok)
msg.setMinimumSize(QtCore.QSize(600, 200)) # Doesn't seem to work
msg.exec_()
refresh_installation_status(form)
def update_pyvol():
""" Attempts to update PyVOL using conda
"""
from conda.cli import python_api
python_api.run_command(python_api.Commands.UPDATE, "bio-pyvol")
msg = QtWidgets.QMessageBox()
msg.setIcon(QtWidgets.QMessageBox.Information)
msg.setWindowTitle("PyVOL Updated")
msg.setInformativeText(
"The PyVOL backend has been updated; however, PyMOL will not load the new code until it is restarted."
)
msg.setStandardButtons(QtWidgets.QMessageBox.Ok)
msg.setMinimumSize(QtCore.QSize(600, 200)) # Doesn't seem to work
msg.exec_()
refresh_installation_status(form)
def pymolviewport(self, w, h):
cw, ch = self.cmd.get_viewport()
pw = self.pymolwidget
scale = pw.fb_scale
# maintain aspect ratio
if h < 1:
if w < 1:
pw.resizeGL(int(scale * pw.width()), int(scale * pw.height()))
return
h = (w * ch) / cw
if w < 1:
w = (h * cw) / ch
win_size = self.size()
delta = QtCore.QSize(w - cw, h - ch) / scale
# window resize
self.resize(delta + win_size)
def update_pyvol(form):
""" Attempts to update PyVOL using pip
"""
import subprocess
import sys
form.status_label.setText("Updating PyVOL")
subprocess.check_output(
[sys.executable, "-m", "pip", "install", "--upgrade", "bio-pyvol"])
msg = QtWidgets.QMessageBox()
msg.setIcon(QtWidgets.QMessageBox.Information)
msg.setWindowTitle("PyVOL Updated")
msg.setInformativeText(
"The PyVOL backend has been updated; however, PyMOL will not load the new code until it is restarted."
)
msg.setStandardButtons(QtWidgets.QMessageBox.Ok)
msg.setMinimumSize(QtCore.QSize(600, 200)) # Doesn't seem to work
msg.exec_()
refresh_installation_status(form)
def sizeHint(self):
return QtCore.QSize(600, 200)
def sizeHint(self):
# default 640 + internal_gui, 480 + internal_feedback
return QtCore.QSize(860, 498)
def __init__(self, parent=None, app=None):
super(_BuilderPanel, self).__init__(parent)
self.setWindowTitle("Builder")
self.setObjectName("builder")
self.cmd = app.pymol.cmd
self.layout = QtWidgets.QVBoxLayout()
self.setLayout(self.layout)
self.buttons_layout = QtWidgets.QVBoxLayout()
self.tabs = QtWidgets.QTabWidget(self)
self.layout.setContentsMargins(5, 5, 5, 5);
self.layout.setSpacing(5);
self.layout.addWidget(self.tabs)
self.layout.addLayout(self.buttons_layout)
self.layout.addStretch()
self.fragments_layout = QtWidgets.QGridLayout()
self.fragments_layout.setContentsMargins(5, 5, 5, 5);
self.fragments_layout.setSpacing(5);
self.fragments_tab = QtWidgets.QWidget()
self.fragments_tab.setLayout(self.fragments_layout)
self.protein_layout = QtWidgets.QGridLayout()
self.protein_layout.setContentsMargins(5, 5, 5, 5);
self.protein_layout.setSpacing(5);
self.protein_tab = QtWidgets.QWidget()
self.protein_tab.setLayout(self.protein_layout)
self.tabs.addTab(self.fragments_tab, "Chemical")
self.tabs.addTab(self.protein_tab, "Protein")
self.getIcons()
buttons = [
[ ("H", "Hydrogen", lambda: self.replace("H", 1, 1, "Hydrogen")),
("C", "Carbon", lambda: self.replace("C", 4, 4, "Carbon")),
("N", "Nitrogen", lambda: self.replace("N", 4, 3, "Nitrogen")),
("O", "Oxygen", lambda: self.replace("O", 4, 2, "Oxygen")),
("P", "Phosphorus", lambda: self.replace("P",4,3, "Phosphorous")),
("S", "Sulfur", lambda: self.replace("S",2,2, "Sulfur")),
("F", "Fluorine", lambda: self.replace("F",1,1, "Fluorine")),
("Cl", "Chlorrine", lambda: self.replace("Cl",1,1, "Chlorine")),
("Br", "Bromine", lambda: self.replace("Br",1,1, "Bromine")),
("I", "Iodine", lambda: self.replace("I",1,1, "Iodine")),
("-CF3", "Trifluoromethane", lambda: self.replace("trifluoromethane",4,0, "trifluoro")),
("-OMe", "Methanol", lambda: self.replace("methanol",5,0, "methoxy")),
],
[ ("CH4", "Methyl", lambda: self.grow("methane",1,0,"methyl")),
("C=C", "Ethylene", lambda: self.grow("ethylene",4,0,"vinyl")),
("C#C", "Acetylene", lambda: self.grow("acetylene",2,0,"alkynl")),
("C#N", "Cyanide", lambda: self.grow("cyanide",2,0,"cyano")),
("C=O", "Aldehyde", lambda: self.grow("formaldehyde",2,0,"carbonyl",)),
("C=OO", "Formic Acid", lambda: self.grow("formic",4,0,"carboxyl")),
("C=ON", "C->N amide", lambda: self.grow("formamide",5,0,"C->N amide")),
("NC=O", "N->C amide", lambda: self.grow("formamide",3,1,"N->C amide")),
("S=O2", "Sulfone", lambda: self.grow("sulfone",3,1,"sulfonyl")),
("P=O3", "Phosphite", lambda: self.grow("phosphite",4,0,"phosphoryl")),
("N=O2", "Nitro", lambda: self.grow("nitro",3,0,"nitro")),
],
[
("#cyc3", "Cyclopropane", lambda: self.grow("cyclopropane",4,0,"cyclopropyl")),
("#cyc4", "Cyclobutane", lambda: self.grow("cyclobutane",4,0,"cyclobutyl")),
("#cyc5", "Cyclopentane", lambda: self.grow("cyclopentane",5,0,"cyclopentyl")),
("#cyc6", "Cyclohexane", lambda: self.grow("cyclohexane",7,0,"cyclohexyl")),
("#cyc7", "Cycloheptane", lambda: self.grow("cycloheptane",8,0,"cycloheptyl")),
("#aro5", "Cyclopentadiene", lambda: self.grow("cyclopentadiene",5,0,"cyclopentadienyl")),
("#aro6", "Benzene", lambda: self.grow("benzene",6,0,"phenyl")),
("#aro65", "Indane", lambda: self.grow("indane",12,0,"indanyl")),
("#aro66", "Napthylene", lambda: self.grow("napthylene",13,0,"napthyl")),
("#aro67", "Benzocycloheptane", lambda: self.grow("benzocycloheptane",13,0, "benzocycloheptyl")),
]
]
self.btn_icons = {}
requestsize = QtCore.QSize(48, 48)
for row, btn_row in enumerate(buttons):
for col, bb in enumerate(btn_row):
btn_label, btn_tooltip, btn_command = bb
btn = makeFragmentButton()
if btn_label.startswith('#'):
icons = self.icons[btn_label[1:]]
btn.setIcon(icons[0])
btn.setIconSize(icons[1].actualSize(requestsize))
self.btn_icons[btn] = icons
else:
btn.setText(btn_label)
btn.setToolTip(btn_tooltip)
btn.clicked.connect(btn_command)
self.fragments_layout.addWidget(btn, row, col)
buttons = [
[ 'Ace', 'Ala', 'Arg', 'Asn', 'Asp', 'Cys', 'Gln', 'Glu', 'Gly', 'His', 'Ile', 'Leu' ],
[ 'Lys', 'Met', 'Phe', 'Pro', 'Ser', 'Thr', 'Trp', 'Tyr', 'Val', 'NMe', 'NHH' ]
]
for row, btn_row in enumerate(buttons):
for col, btn_label in enumerate(btn_row):
btn = makeFragmentButton()
btn.setText(btn_label)
btn.setToolTip("Build %s residue" % btn_label)
res = btn_label.lower()
slot = lambda val=None, s=self,r=res: s.attach(r)
btn.clicked.connect(slot)
self.protein_layout.addWidget(btn, row, col)
lab = QtWidgets.QLabel('Secondary Structure:')
lab_cols = 3
self.ss_cbox = QtWidgets.QComboBox()
self.ss_cbox.addItem("Alpha Helix")
self.ss_cbox.addItem("Beta Sheet (Anti-Parallel)")
self.ss_cbox.addItem("Beta Sheet (Parallel)")
self.protein_layout.addWidget(lab, 2, 0, 1, lab_cols)
self.protein_layout.addWidget(self.ss_cbox, 2, lab_cols, 1, 4)
self.ss_cbox.currentIndexChanged[int].connect(self.ssIndexChanged)
buttons = [
[
( "@Atoms:", None, None),
( "Fix H", "Fix hydrogens on picked atoms", self.fixH),
( "Add H", "Add hydrogens to entire molecule", self.addH),
( "Invert", "Invert stereochemistry around pk1 (pk2 and pk3 will remain fixed)", self.invert),
( "Delete", "Remove atoms", self.removeAtom),
( "Clear", "Delete everything", self.clear),
( "@ Charge:", None, None),
( " +1 ", "Positive Charge", lambda: self.setCharge(1,"+1")),
( " 0 ", "Neutral Charge", lambda: self.setCharge(0,"neutral")),
( " -1 ", "Negative Charge", lambda: self.setCharge(-1,"-1")),
],
[
( "@Bonds:", None, None),
( "Create", "Create bond between pk1 and pk2", self.createBond),
( "Delete", "Delete bond between pk1 and pk2", self.deleteBond),
( "Cycle", "Cycle bond valence", self.cycleBond),
( " | ", "Create single bond", lambda: self.setOrder("1", "single")),
( " || ", "Create double bond", lambda: self.setOrder("2", "double")),
( " ||| ", "Create triple bond", lambda: self.setOrder("3", "triple")),
( "Arom", "Create aromatic bond", lambda: self.setOrder("4", "aromatic")),
( "@ Model:", None, None),
( "Clean", "Cleanup structure", self.clean),
( "Sculpt", "Molecular sculpting", self.sculpt),
( "Fix", "Fix atom positions", self.fix),
( "Rest", "Restrain atom positions", self.rest),
],
[
( "$El-stat", "Electrostatics term for 'Clean' action", "clean_electro_mode"),
( "@ ", None, None),
( "$Bumps", "Show VDW contacts during sculpting", "sculpt_vdw_vis_mode"),
( "@ ", None, None),
( "#Undo Enabled", "", "suspend_undo"),
( "Undo", "Undo last change", self.undo),
( "Redo", "Redo last change", self.redo),
]
]
for row, btn_row in enumerate(buttons):
btn_row_layout = QtWidgets.QHBoxLayout()
self.buttons_layout.addLayout(btn_row_layout)
for col, bb in enumerate(btn_row):
btn_label, btn_tooltip, btn_command = bb
if btn_label[0] == '@':
btn = QtWidgets.QLabel(btn_label[1:])
elif btn_label[0] in ('#', '$'):
btn = QtWidgets.QCheckBox(btn_label[1:])
setting = btn_command
value = self.cmd.get_setting_int(setting)
if btn_label[0] == '$':
btn.setChecked(bool(value))
@btn.toggled.connect
def _(checked, n=setting):
self.cmd.set(n, checked, quiet=0)
else:
btn.setChecked(not value)
@btn.toggled.connect
def _(checked, n=setting):
self.cmd.set(n, not checked, quiet=0)
else:
btn = makeFragmentButton()
btn.setText(btn_label)
btn.clicked.connect(btn_command)
if btn_tooltip:
btn.setToolTip(btn_tooltip)
btn_row_layout.addWidget(btn)
btn_row_layout.addStretch()