def label_both(self):
if self.evaluate_workspace():
maestro.command("labelclear all")
st = maestro.workspace_get()
gpcrdb_list = analyze.get_atoms_from_asl(
st, "a. CA and a.pdbbfactor > -8.1 and a.pdbbfactor < 8.1")
bw_list = analyze.get_atoms_from_asl(
st, "a.pt N AND a.pdbbfactor > 0 AND a.pdbbfactor < 8.1")
pairs = zip([x for x in gpcrdb_list], [y for y in bw_list])
normal = []
for gpcrdb, bw in pairs:
if gpcrdb.resnum == bw.resnum and gpcrdb.temperature_factor == bw.temperature_factor:
normal.append(str(gpcrdb.index))
if gpcrdb.resnum == bw.resnum and gpcrdb.temperature_factor != bw.temperature_factor:
if gpcrdb.temperature_factor < 0:
maestro.command(
'labelusertextatomupdate utext=%.2fx%s a. %i' %
(bw.temperature_factor,
((-float(gpcrdb.temperature_factor)) + 0.001),
gpcrdb.index))
else:
maestro.command(
'labelusertextatomupdate utext=%.2fx%.2f a. %i' %
(bw.temperature_factor, gpcrdb.temperature_factor,
gpcrdb.index))
maestro.command(
"labelatom anum=false element=false pdbbfactor=true a. %s" %
','.join(normal))
def evaluate_workspace(self):
st = maestro.workspace_get()
if st.atom_total == 0:
msg = QtGui.QMessageBox.warning(
self, "Empty workspace",
"Please place some structure in the workspace!",
QtGui.QMessageBox.Ok)
return 0
return 1
def label_gpcrdb(self):
if self.evaluate_workspace():
maestro.command("labelatom anum=false element=false pdbbfactor=true a. CA and a.pdbbfactor > 0 and a.pdbbfactor < 8.1")
st = maestro.workspace_get()
maestro.workspace_set(st, regenerate_markers = True)
atom_list = analyze.get_atoms_from_asl(st, "a. CA and a.pdbbfactor < 0 and a.pdbbfactor > -8.1")
for atom in atom_list:
maestro.command('labelusertextatomupdate utext=%s a. %i' %(((-float(atom.temperature_factor))+0.001), atom.index))
def label_gpcrdb(self):
if self.evaluate_workspace():
maestro.command(
"labelatom anum=false element=false pdbbfactor=true a. CA and a.pdbbfactor > 0 and a.pdbbfactor < 8.1"
)
st = maestro.workspace_get()
maestro.workspace_set(st, regenerate_markers=True)
atom_list = analyze.get_atoms_from_asl(
st, "a. CA and a.pdbbfactor < 0 and a.pdbbfactor > -8.1")
for atom in atom_list:
maestro.command(
'labelusertextatomupdate utext=%s a. %i' %
(((-float(atom.temperature_factor)) + 0.001), atom.index))
def label_both(self):
if self.evaluate_workspace():
maestro.command( "labelclear all" )
st = maestro.workspace_get()
gpcrdb_list = analyze.get_atoms_from_asl(st, "a. CA and a.pdbbfactor > -8.1 and a.pdbbfactor < 8.1")
bw_list = analyze.get_atoms_from_asl(st, "a.pt N AND a.pdbbfactor > 0 AND a.pdbbfactor < 8.1")
pairs = zip([x for x in gpcrdb_list], [y for y in bw_list])
normal = []
for gpcrdb, bw in pairs:
if gpcrdb.resnum == bw.resnum and gpcrdb.temperature_factor == bw.temperature_factor:
normal.append(str(gpcrdb.index))
if gpcrdb.resnum == bw.resnum and gpcrdb.temperature_factor != bw.temperature_factor:
if gpcrdb.temperature_factor < 0:
maestro.command('labelusertextatomupdate utext=%.2fx%s a. %i' %(bw.temperature_factor, ((-float(gpcrdb.temperature_factor))+0.001), gpcrdb.index))
else:
maestro.command('labelusertextatomupdate utext=%.2fx%.2f a. %i' %(bw.temperature_factor, gpcrdb.temperature_factor, gpcrdb.index))
maestro.command("labelatom anum=false element=false pdbbfactor=true a. %s" % ','.join(normal) )
def evaluate_workspace(self):
st = maestro.workspace_get()
if st.atom_total == 0:
msg = QtGui.QMessageBox.warning(self, "Empty workspace", "Please place some structure in the workspace!", QtGui.QMessageBox.Ok)
return 0
return 1
