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 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 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))