def highlight_Atom(self, atom):
try:
cmd.pseudoatom(self.AtomDisplay, pos=atom[5:], vdw=0.30, color='white')
cmd.hide('nonbonded', self.AtomDisplay)
cmd.show('spheres', self.AtomDisplay)
cmd.mask(self.AtomDisplay)
except:
self.FlexAID.DisplayMessage("Failed to highlight atom upon selecting atom", 1)
return
def mask_Objects(lstexc):
lstobj = cmd.get_names('objects')
for obj in lstobj:
if lstexc.count(str(obj)) == 0:
try:
type = cmd.get_type(str(obj))
if type == 'object:molecule' or type == 'selection':
cmd.mask(str(obj))
except:
continue
def maskedman(event):
try:
if len(maskent.get()) < 1:
showinfo("Error", 'Please enter the name of an object.')
interior.mainloop()
else:
cmd.mask(maskent.get())
except:
showinfo("Error", 'That object is not present')
interior.mainloop()
def highlight_Atom(self, atom):
try:
cmd.pseudoatom(self.AtomDisplay, pos=atom[5:], vdw=0.30, color='white')
cmd.refresh()
cmd.hide('nonbonded', self.AtomDisplay)
cmd.refresh()
cmd.show('spheres', self.AtomDisplay)
cmd.refresh()
cmd.mask(self.AtomDisplay)
except:
self.queue.put(lambda: self.top.DisplayMessage(" ERROR: Failed to highlight atom upon selecting atom", 1))
return
def highlight_Residue(self, name):
try:
cmd.delete(self.ResidueDisplay)
cmd.refresh()
except:
pass
try:
cmd.set("auto_zoom", 0)
# Create new object from selection
cmd.create(self.ResidueDisplay, name + ' & ! n. C+O+N', target_state=self.State)
cmd.refresh()
# Visual appearance
cmd.hide('lines', self.ResidueDisplay)
cmd.refresh()
cmd.show('sticks', self.ResidueDisplay)
cmd.refresh()
cmd.color('orange', self.ResidueDisplay)
cmd.refresh()
cmd.mask(self.ResidueDisplay)
# Toggle FlexSC obj to overlap ResidueDisplay
cmd.disable(self.FlexSCDisplay)
cmd.refresh()
cmd.enable(self.FlexSCDisplay)
cmd.refresh()
except:
self.queue.put(lambda: self.FlexAID.DisplayMessage(" ERROR: Could not highlight residue upon selection", 2))
cmd.set("auto_zoom", self.auto_zoom)
def highlight_FlexibleSC(self, selString):
Error = 0
try:
cmd.delete(self.FlexSCDisplay)
cmd.refresh()
except:
pass
try:
cmd.set("auto_zoom", 0)
# Create new object from selection
cmd.create(self.FlexSCDisplay, selString, target_state=self.State)
cmd.refresh()
# Visual appearance
cmd.hide('lines', self.FlexSCDisplay)
cmd.refresh()
cmd.show('sticks', self.FlexSCDisplay)
cmd.refresh()
cmd.color('white', self.FlexSCDisplay)
cmd.refresh()
cmd.label(self.FlexSCDisplay + " & name CA", "resn+resi")
cmd.mask(self.FlexSCDisplay)
except:
Error = 1
cmd.set("auto_zoom", self.auto_zoom)
return Error
def testMask(self):
cmd.fragment('ala')
cmd.mask('elem C')
self.assertEqual(3, cmd.count_atoms('masked'))
cmd.unmask('name CA')
self.assertEqual(2, cmd.count_atoms('masked'))
def testMask(self):
cmd.fragment('ala')
cmd.mask('elem C')
self.assertEqual(3, cmd.count_atoms('masked'))
cmd.unmask('name CA')
self.assertEqual(2, cmd.count_atoms('masked'))