def process_molecule_mae(file_header, mol, suspend_undo):
global already_processed
global undo_each_molecule
tot = []
tot.extend(file_header)
tot.extend(mol)
molstr = string.join(tot,'')
nameorig, mdl = read_mae_model(molstr)
name = nameorig.strip()
if name in already_processed:
return True
already_processed = set(already_processed | set([name]))
tmpname = "_temp_%s" % name
cmd.delete(tmpname)
try:
cmd.load_model(mdl, tmpname)
natoms = cmd.count_atoms(tmpname)
except:
return False
if undo_each_molecule:
cmd.push_undo( "( %s )" % name, just_coordinates=0)
cmd.set("suspend_undo", 1, updates=0)
cmd.remove(name)
cmd.create(name, tmpname, copy_properties=True)
cmd.set_title(name, -1, "")
cmd.delete(tmpname)
if undo_each_molecule:
cmd.set("suspend_undo", suspend_undo, updates=0)
cmd.push_undo("", just_coordinates=0, finish_undo=1)
return True
def process_molecule_sdf(mol, suspend_undo):
global already_processed
global undo_each_molecule
nameorig = mol[0]
name = nameorig.strip()
if name in already_processed:
return True
already_processed = set(already_processed | set([name]))
tmpname = "_temp_%s" % name
molstr = string.join(mol,'')
cmd.delete(tmpname)
try:
importing.read_sdfstr(molstr, tmpname,object_props='*')
natoms = cmd.count_atoms(tmpname)
except:
return False
if undo_each_molecule:
cmd.push_undo( "( %s )" % name, just_coordinates=0)
cmd.set("suspend_undo", 1, updates=0)
cmd.remove(name)
print "before cmd.create(): using copy_properties=True"
cmd.create(name, tmpname, copy_properties=True)
cmd.set_title(name, -1, "")
cmd.delete(tmpname)
if undo_each_molecule:
cmd.set("suspend_undo", suspend_undo, updates=0)
cmd.push_undo("", just_coordinates=0, finish_undo=1)
return True
def deepshifts_load(index,
objname=None,
host='localhost',
port=7000,
atom_props=None):
'''
deepshifts_load(index, objname=None, host='localhost', port=7000)
'''
# get data
req = requests.get('http://{}:{}/index/{}?fmt=proteindatabank'.format(
host, port, index))
data = req.json()
# load object
if objname is None:
objname = 'obj-' + str(index)
cmd.read_pdbstr(data['request'], objname)
cmd.set_title(objname, 1, data['energy'][0])
# load properties
if atom_props is None:
atom_props = ''
props = {p: data[p] for p in atom_props.split() if p in data}
for prop, values in props.iteritems():
#for n,value in enumerate(values):
# selection = 'id %d in %s'%(n, objname)
# cmd.set_atom_property(prop, value, selection)
cmd.iterate(objname,
'p["{}"]=l.pop(0)'.format(prop),
space={'l': values})
pprint.pprint(data)
def load():
cmd.set("valence")
r = 0
list = glob("pdb/*/*")
# while list[0]!="pdb/f8/pdb1f8u":
# list.pop(0)
for file in list:
try:
cmd.delete('pdb')
cmd.load(file,'pdb')
cmd.set_title('pdb',1,os.path.split(file)[-1])
cmd.rewind()
cmd.orient('pdb')
cmd.refresh()
cmd.show_as("ribbon")
cmd.refresh()
cmd.show_as("sticks")
cmd.refresh()
sys.__stderr__.write(".")
sys.__stderr__.flush()
n = cmd.count_states()
if n>1:
cmd.rewind()
sys.__stderr__.write(file+"\n")
sys.__stderr__.flush()
for a in range(1,n+1):
cmd.forward()
cmd.refresh()
except:
traceback.print_exc()
def load():
cmd.set("valence")
r = 0
list = glob("pdb/*/*")
# while list[0]!="pdb/f8/pdb1f8u":
# list.pop(0)
for file in list:
try:
cmd.delete('pdb')
cmd.load(file, 'pdb')
cmd.set_title('pdb', 1, os.path.split(file)[-1])
cmd.rewind()
cmd.orient('pdb')
cmd.refresh()
cmd.show_as("ribbon")
cmd.refresh()
cmd.show_as("sticks")
cmd.refresh()
sys.__stderr__.write(".")
sys.__stderr__.flush()
n = cmd.count_states()
if n > 1:
cmd.rewind()
sys.__stderr__.write(file + "\n")
sys.__stderr__.flush()
for a in range(1, n + 1):
cmd.forward()
cmd.refresh()
except:
traceback.print_exc()
def load():
cmd.set("valence")
r = 0
list = glob("pdb/*/*")
# while list[0]!="pdb/f8/pdb1f8u":
# list.pop(0)
for file in list:
try:
cmd.delete('pdb')
cmd.load(file,'pdb')
cmd.set_title('pdb',1,os.path.split(file)[-1])
cmd.rewind()
cmd.orient('pdb')
cmd.refresh()
cmd.zoom('center',16)
cmd.label("polymer and (name ca or elem P)","'//%s/%s/%s`%s/%s'%(segi,chain,resn,resi,name)")
cmd.refresh()
sys.__stderr__.write(".")
sys.__stderr__.flush()
n = cmd.count_states()
if n>1:
cmd.rewind()
sys.__stderr__.write(file+"\n")
sys.__stderr__.flush()
for a in range(1,n+1):
cmd.forward()
cmd.refresh()
except:
traceback.print_exc()
def create_model(self, name=None):
"""Creates PyMOL object connected with current structure (adds entry to Registry)"""
if name is None:
name = self.derived_from.name + "_" + \
self.__class__.__name__[
:4].lower() + str(Registry.get_next_number())
Registry.add(self, name, 0, structure_flag=True)
cmd.read_pdbstr(self.create_pdbstring(enumerate_atoms=True, transformed=True).read(), name, state=1) # pylint: disable=protected-access
cmd.set_title(name, 0, "PD")
def load():
global last1, last2
list = glob("pdb/*/*")
list = map(lambda x: (random.random(), x), list)
list.sort()
list = map(lambda x: x[1], list)
l = len(list)
c = 0
for file in list:
c = c + 1
try:
cmd.set("suspend_updates", "1")
cmd.delete('pdb')
print file, last1, last2, c, "of", l
last2 = last1
last1 = file
cmd.load(file, 'pdb')
cmd.set_title('pdb', 1, os.path.split(file)[-1])
cmd.rewind()
# cmd.refresh()
# cmd.hide()
cmd.show('cartoon')
cmd.color('auto', 'ss h')
cmd.color('auto', 'ss s')
cmd.orient('pdb')
cmd.color('auto', 'organic and elem c')
cmd.show('spheres', 'organic')
cmd.move('z', -50.0)
sys.__stderr__.write(".")
sys.__stderr__.flush()
n = cmd.count_states()
finally:
cmd.set("suspend_updates", "0")
if cmd.count_atoms():
start = time.time()
if n > 1:
while (time.time() - start) < cycle_time:
for a in range(1, n + 1):
cmd.refresh()
cmd.frame(a)
cmd.move('z', 2)
cmd.turn('y', 1)
time.sleep(0.025)
sys.__stderr__.write(" %d of %d" % (c, l))
sys.__stderr__.write("\n")
sys.__stderr__.flush()
else:
cmd.refresh()
while (time.time() - start) < cycle_time:
for a in range(1, n + 1):
time.sleep(0.05)
cmd.move('z', 1.0)
cmd.turn('y', 1)
def load():
global last1, last2
list = glob("pdb/*/*")
list = map(lambda x: (random.random(), x), list)
list.sort()
list = map(lambda x: x[1], list)
l = len(list)
c = 0
for file in list:
c = c + 1
try:
cmd.set("suspend_updates", "1")
cmd.delete("pdb")
print file, last1, last2, c, "of", l
last2 = last1
last1 = file
cmd.load(file, "pdb")
cmd.set_title("pdb", 1, os.path.split(file)[-1])
cmd.rewind()
# cmd.refresh()
# cmd.hide()
cmd.show("cartoon")
cmd.color("auto", "ss h")
cmd.color("auto", "ss s")
cmd.orient("pdb")
cmd.color("auto", "organic and elem c")
cmd.show("spheres", "organic")
cmd.move("z", -50.0)
sys.__stderr__.write(".")
sys.__stderr__.flush()
n = cmd.count_states()
finally:
cmd.set("suspend_updates", "0")
if cmd.count_atoms():
start = time.time()
if n > 1:
while (time.time() - start) < cycle_time:
for a in range(1, n + 1):
cmd.refresh()
cmd.frame(a)
cmd.move("z", 2)
cmd.turn("y", 1)
time.sleep(0.025)
sys.__stderr__.write(" %d of %d" % (c, l))
sys.__stderr__.write("\n")
sys.__stderr__.flush()
else:
cmd.refresh()
while (time.time() - start) < cycle_time:
for a in range(1, n + 1):
time.sleep(0.05)
cmd.move("z", 1.0)
cmd.turn("y", 1)
def testGetTitle(self):
cmd.fragment('gly', 'm1')
cmd.create('m1', 'm1', 1, 2)
title = cmd.get_title('m1', 1)
self.assertEqual(title, '')
cmd.set_title('m1', 1, 'foo bar')
title = cmd.get_title('m1', 1)
self.assertEqual(title, 'foo bar')
title = cmd.get_title('m1', 2)
self.assertEqual(title, '')
cmd.set_title('m1', 2, 'second state')
title = cmd.get_title('m1', 2)
self.assertEqual(title, 'second state')
def wrapped_load_structure(self, code, *args, **kwargs):
"""Wrapped load_structure method: loads structures from databases or from local copy of PDB file.
Creates PyMOL objects and returns a list of PyDesc structures connected with those objects.
Arguments:
code -- str, pdb code; check PyDesc documentation for more information.
"""
list_of_structures = current_load_structure(self, code, *args, **kwargs)
for structure_index, structure_obj in enumerate(list_of_structures):
cmd.read_pdbstr(structure_obj.create_pdbstring(transformed=False).read(), structure_obj.name, state=structure_index + 1) # pylint: disable=protected-access
Registry.add(structure_obj, structure_obj.name, structure_index + 1, structure_flag=True)
cmd.set_title(structure_obj.name, structure_index + 1, "PD")
return list_of_structures
def load():
cmd.set("valence")
cmd.unset("auto_zoom")
cmd.zoom("center",100)
r = 0
list = glob("pdb/*/*")
# while list[0]!="pdb/f8/pdb1f8u":
# list.pop(0)
for file in list:
try:
cmd.delete('pdb')
cmd.load(file,'pdb')
cmd.set_title('pdb',1,os.path.split(file)[-1])
cmd.refresh()
except:
traceback.print_exc()
def show(self, point_name, color_segments=True): # pylint: disable=redefined-outer-name
# color_segments is a patch-method, not a function, so it is not covered
"""Creates PyMOL visualisation of descriptor.
Argiment:
point_name -- name of the atom or pseudoatom to be joined with dashes in pymol.
color_segments -- initially set to True, if so - calls descriptors method color_segments.
"""
# CREATING PYMOL OBJECTS
for contact in self.contacts:
try:
obj_name = self.derived_from.name
except AttributeError:
obj_name = 'PyDesc_obj'
central_name = "%s_%s_%i_cent" % (obj_name, point_name, self.central_element.central_monomer.ind)
centers_name = "%s_%s_%i" % (obj_name, point_name, self.central_element.central_monomer.ind)
distances_name = "%s_desc_%i_%s" % (obj_name, self.central_element.central_monomer.ind, point_name)
cmd.pseudoatom(central_name, pos=list(getattr(self.central_element.central_monomer, point_name).get_coord(self.trt_matrix)))
for i, element in enumerate(contact.elements):
if element != self.central_element:
try:
cmd.pseudoatom(centers_name, pos=getattr(element.central_monomer, point_name).get_coord(self.trt_matrix))
except AttributeError:
# for mers without proper attribute that are incorporated
pass
cmd.pseudoatom('temp_desc_dist%i' % i, pos=getattr(element.central_monomer, point_name).get_coord(self.trt_matrix))
cmd.distance(distances_name, 'temp_desc_dist0', 'temp_desc_dist1')
cmd.delete('temp_desc_dist0')
cmd.delete('temp_desc_dist1')
cmd.hide("labels", distances_name)
cmd.color("tv_orange", distances_name)
# CREATING PYDESC OBJECTS
for item in [central_name, centers_name]:
item_structure = SupportingStructure(item, self.derived_from)
Registry.add(item_structure, item)
cmd.set_title(item, 0, "PD")
temp_selection = self.select()
temp_selection.select(self.derived_from, name="temporary__pydesc_selection")
Registry.delete(temp_selection)
cmd.orient("temporary__pydesc_selection")
cmd.delete("temporary__pydesc_selection")
if color_segments is True:
self.color_segments()
def testGetModel(self):
'''
Test coordinates and "reference" coordinates with various
transformations.
'''
# create two-state object
# displace state 1, will do tests on state 2
cmd.fragment('ala', 'm1')
cmd.create('m1', 'm1', 1, 2)
cmd.translate([1, 2, 3], 'm1', 1)
# prepare state 2
title = 'Alanin'
cmd.set_title('m1', 2, title)
cmd.reference(state=2)
# with original coordinates
m = cmd.get_model(state=2)
a = m.atom[0]
# title
self.assertEqual(title, m.molecule.title)
# bonds (covering count, indices and order)
self.assertEqual(
set(tuple(sorted(b.index)) + (b.order, ) for b in m.bond),
set([(0, 1, 1), (0, 5, 1), (1, 2, 1), (1, 4, 1), (1, 6, 1),
(2, 3, 2), (4, 7, 1), (4, 8, 1), (4, 9, 1)]))
# expect equal coord and ref_coord
coord = [-0.67689997, -1.23029995, -0.49050000]
self.assertArrayEqual(a.ref_coord, coord, delta=1e-4)
self.assertArrayEqual(a.coord, coord, delta=1e-4)
# modify ttt
cmd.set_object_ttt('m1', [
0,
1,
0,
0,
-1,
0,
0,
5,
0,
0,
1,
0,
0,
3,
0,
1,
]) # no state! API flaw, TTT object are not per state
m = cmd.get_model('m1', state=2)
a = m.atom[0]
# ttt should affect both equally
coord = [1.769700050354004, 5.6768999099731445, -0.49050000309944153]
self.assertArrayEqual(a.ref_coord, coord, delta=1e-4)
self.assertArrayEqual(a.coord, coord, delta=1e-4)
# modify coords
cmd.translate([10, 0, 0], state=2)
m = cmd.get_model('m1', state=2)
a = m.atom[0]
# no effect of ref_coord
ref = coord
coord = [11.769700050354004, 5.6768999099731445, -0.49050000309944153]
self.assertArrayEqual(a.ref_coord, ref, delta=1e-4)
self.assertArrayEqual(a.coord, coord, delta=1e-4)
# modify coords by alignment
cmd.fragment('ala', 'm2')
cmd.rotate('x', 90, 'm2')
cmd.align('m1', 'm2', mobile_state=2)
m = cmd.get_model('m1', state=2)
a = m.atom[0]
# no effect of ref_coord
coord = [3.490499973297119, 5.6768999099731445, -1.230299949645996]
self.assertArrayEqual(a.ref_coord, ref, delta=1e-4)
self.assertArrayEqual(a.coord, coord, delta=1e-4)
def do_library(self):
cmd = self.cmd
pymol = cmd._pymol
if not (
(cmd.count_atoms("(%s) and name n" % src_sele) == 1)
and (cmd.count_atoms("(%s) and name c" % src_sele) == 1)
and (cmd.count_atoms("(%s) and name o" % src_sele) == 1)
):
self.clear()
return 1
cmd.feedback("push")
cmd.feedback("disable", "selector", "everythin")
cmd.feedback("disable", "editor", "actions")
self.prompt = ["Loading rotamers..."]
pymol.stored.name = "residue"
cmd.iterate("first (%s)" % src_sele, 'stored.name=model+"/"+segi+"/"+chain+"/"+resn+"`"+resi')
self.res_text = pymol.stored.name
cmd.select("_seeker_hilight", src_sele)
auto_zoom = cmd.get_setting_text("auto_zoom")
cmd.set("auto_zoom", "0", quiet=1)
cmd.frame(0)
cmd.delete(frag_name)
if self.auto_center:
cmd.center(src_sele, animate=-1)
self.lib_mode = self.mode
if self.lib_mode == "current":
pymol.stored.resn = ""
cmd.iterate("(%s and n;ca)" % src_sele, "stored.resn=resn")
rot_type = _rot_type_xref.get(pymol.stored.resn, pymol.stored.resn)
if (self.c_cap != "none") or (self.n_cap != "none") or (self.hyd != "auto"):
self.lib_mode = rot_type # force fragment-based load
else:
cmd.create(frag_name, src_sele, 1, 1)
if self.c_cap == "open":
cmd.remove("%s and name OXT" % frag_name)
if self.lib_mode != "current":
rot_type = self.lib_mode
frag_type = self.lib_mode
if (self.n_cap == "posi") and (frag_type[0:3] != "NT_"):
if not (cmd.count_atoms("elem c & !(%s) & (bto. (n;n & (%s))) &! r. ace" % (src_sele, src_sele))):
# use N-terminal fragment
frag_type = "NT_" + frag_type
if (self.c_cap == "nega") and (frag_type[0:3] != "CT_"):
if not (cmd.count_atoms("elem n & !(%s) & (bto. (n;c & (%s))) & !r. nme+nhh" % (src_sele, src_sele))):
# use C-terminal fragment
frag_type = "CT_" + frag_type
if rot_type[0:3] in ["NT_", "CT_"]:
rot_type = rot_type[3:]
rot_type = _rot_type_xref.get(rot_type, rot_type)
cmd.fragment(string.lower(frag_type), frag_name)
# trim off hydrogens
if self.hyd == "none":
cmd.remove("(" + frag_name + " and hydro)")
elif self.hyd == "auto":
if cmd.count_atoms("(" + src_sele + ") and hydro") == 0:
cmd.remove("(" + frag_name + " and hydro)")
# copy identifying information
cmd.iterate("(%s and n;ca)" % src_sele, "stored.chain=chain")
cmd.alter("(%s)" % frag_name, "chain=stored.chain")
cmd.iterate("(%s and n;ca)" % src_sele, "stored.resi=resi")
cmd.alter("(%s)" % frag_name, "resi=stored.resi")
cmd.iterate("(%s and n;ca)" % src_sele, "stored.segi=segi")
cmd.alter("(%s)" % frag_name, "segi=stored.segi")
cmd.iterate("(%s and n;ca)" % src_sele, "stored.ss=ss")
cmd.alter("(%s)" % frag_name, "ss=stored.ss")
# move the fragment
if (cmd.count_atoms("(%s and n;cb)" % frag_name) == 1) and (
cmd.count_atoms("(%s and n;cb)" % src_sele) == 1
):
cmd.pair_fit(
"(%s and n;ca)" % frag_name,
"(%s and n;ca)" % src_sele,
"(%s and n;cb)" % frag_name,
"(%s and n;cb)" % src_sele,
"(%s and n;c)" % frag_name,
"(%s and n;c)" % src_sele,
"(%s and n;n)" % frag_name,
"(%s and n;n)" % src_sele,
)
else:
cmd.pair_fit(
"(%s and n;ca)" % frag_name,
"(%s and n;ca)" % src_sele,
"(%s and n;c)" % frag_name,
"(%s and n;c)" % src_sele,
"(%s and n;n)" % frag_name,
"(%s and n;n)" % src_sele,
)
# fix the carbonyl position...
cmd.iterate_state(1, "(%s and n;o)" % src_sele, "stored.list=[x,y,z]")
cmd.alter_state(1, "(%s and n;o)" % frag_name, "(x,y,z)=stored.list")
if cmd.count_atoms("(%s and n;oxt)" % src_sele):
cmd.iterate_state(1, "(%s and n;oxt)" % src_sele, "stored.list=[x,y,z]")
cmd.alter_state(1, "(%s and n;oxt)" % frag_name, "(x,y,z)=stored.list")
elif cmd.count_atoms("(%s and n;oxt)" % frag_name): # place OXT if no template exists
angle = cmd.get_dihedral(
"(%s and n;n)" % frag_name,
"(%s and n;ca)" % frag_name,
"(%s and n;c)" % frag_name,
"(%s and n;o)" % frag_name,
)
cmd.protect("(%s and n;o)" % frag_name)
cmd.set_dihedral(
"(%s and n;n)" % frag_name,
"(%s and n;ca)" % frag_name,
"(%s and n;c)" % frag_name,
"(%s and n;oxt)" % frag_name,
180.0 + angle,
)
cmd.deprotect(frag_name)
# fix the hydrogen position (if any)
if cmd.count_atoms("(elem h and bound_to (n;n and (%s)))" % frag_name) == 1:
if cmd.count_atoms("(elem h and bound_to (n;n and (%s)))" % src_sele) == 1:
cmd.iterate_state(1, "(elem h and bound_to (n;n and (%s)))" % src_sele, "stored.list=[x,y,z]")
cmd.alter_state(1, "(elem h and bound_to (n;n and (%s)))" % frag_name, "(x,y,z)=stored.list")
elif cmd.select(tmp_sele1, "(n;c and bound_to (%s and e;n))" % src_sele) == 1:
# position hydro based on location of the carbonyl
angle = cmd.get_dihedral(
"(%s and n;c)" % frag_name, "(%s and n;ca)" % frag_name, "(%s and n;n)" % frag_name, tmp_sele1
)
cmd.set_dihedral(
"(%s and n;c)" % frag_name,
"(%s and n;ca)" % frag_name,
"(%s and n;n)" % frag_name,
"(%s and n;h)" % frag_name,
180.0 + angle,
)
cmd.delete(tmp_sele1)
# add c-cap (if appropriate)
if self.c_cap in ["amin", "nmet"]:
if not cmd.count_atoms("elem n & !(%s) & (bto. (n;c & (%s))) & !r. nme+nhh" % (src_sele, src_sele)):
if cmd.count_atoms("n;c & (%s)" % (frag_name)) == 1:
if self.c_cap == "amin":
editor.attach_amino_acid("n;c & (%s)" % (frag_name), "nhh")
elif self.c_cap == "nmet":
editor.attach_amino_acid("n;c & (%s)" % (frag_name), "nme")
if cmd.count_atoms("hydro & bound_to (n;n & bound_to (n;c & (%s)))" % frag_name):
cmd.h_fix("n;n & bound_to (n;c & (%s))" % frag_name)
# trim hydrogens
if self.hyd == "none":
cmd.remove("(" + frag_name + " and hydro)")
elif self.hyd == "auto":
if cmd.count_atoms("(" + src_sele + ") and hydro") == 0:
cmd.remove("(" + frag_name + " and hydro)")
# add n-cap (if appropriate)
if self.n_cap in ["acet"]:
if not cmd.count_atoms("elem c & !(%s) & (bto. (n;n & (%s))) & !r. ace " % (src_sele, src_sele)):
if cmd.count_atoms("n;n & (%s)" % (frag_name)) == 1:
if self.n_cap == "acet":
editor.attach_amino_acid("n;n & (%s)" % (frag_name), "ace")
if cmd.count_atoms("hydro & bound_to (n;n & bound_to (n;c & (%s)))" % frag_name):
cmd.h_fix("n;n & (%s)" % frag_name)
# trim hydrogens
if self.hyd == "none":
cmd.remove("(" + frag_name + " and hydro)")
elif self.hyd == "auto":
if cmd.count_atoms("(" + src_sele + ") and hydro") == 0:
cmd.remove("(" + frag_name + " and hydro)")
cartoon = cmd.count_atoms("(%s and n;ca and rep cartoon)" % src_sele) > 0
sticks = cmd.count_atoms("(%s and n;ca and rep sticks)" % src_sele) > 0
cmd.delete(obj_name)
key = rot_type
lib = None
if self.dep == "dep":
try:
result = cmd.phi_psi("%s" % src_sele)
if len(result) == 1:
(phi, psi) = result[result.keys()[0]]
(phi, psi) = (int(10 * round(phi / 10)), int(10 * (round(psi / 10))))
key = (rot_type, phi, psi)
if not self.dep_library.has_key(key):
(phi, psi) = (int(20 * round(phi / 20)), int(20 * (round(psi / 20))))
key = (rot_type, phi, psi)
if not self.dep_library.has_key(key):
(phi, psi) = (int(60 * round(phi / 60)), int(60 * (round(psi / 60))))
key = (rot_type, phi, psi)
lib = self.dep_library.get(key, None)
except:
pass
if lib == None:
key = rot_type
lib = self.ind_library.get(key, None)
if (lib != None) and self.dep == "dep":
print " Mutagenesis: no phi/psi, using backbone-independent rotamers."
if lib != None:
state = 1
for a in lib:
cmd.create(obj_name, frag_name, 1, state)
if state == 1:
cmd.select(mut_sele, "(byres (%s like %s))" % (obj_name, src_sele))
if rot_type == "PRO":
cmd.unbond("(%s & name N)" % mut_sele, "(%s & name CD)" % mut_sele)
for b in a.keys():
if b != "FREQ":
cmd.set_dihedral(
"(%s & n;%s)" % (mut_sele, b[0]),
"(%s & n;%s)" % (mut_sele, b[1]),
"(%s & n;%s)" % (mut_sele, b[2]),
"(%s & n;%s)" % (mut_sele, b[3]),
a[b],
state=state,
)
else:
cmd.set_title(obj_name, state, "%1.1f%%" % (a[b] * 100))
if rot_type == "PRO":
cmd.bond("(%s & name N)" % mut_sele, "(%s & name CD)" % mut_sele)
state = state + 1
cmd.delete(frag_name)
print " Mutagenesis: %d rotamers loaded." % len(lib)
if self.bump_check:
cmd.delete(bump_name)
cmd.create(
bump_name,
"(((byobj %s) within 6 of (%s and not name n+c+ca+o+h+ha)) and (not (%s)))|(%s)"
% (src_sele, mut_sele, src_sele, mut_sele),
singletons=1,
)
cmd.color("gray50", bump_name + " and elem c")
cmd.set("seq_view", 0, bump_name, quiet=1)
cmd.hide("everything", bump_name)
if (cmd.select(tmp_sele1, "(n;N and (%s in (neighbor %s)))" % (bump_name, src_sele)) == 1) and (
cmd.select(tmp_sele2, "(n;C and (%s in %s))" % (bump_name, mut_sele)) == 1
):
cmd.bond(tmp_sele1, tmp_sele2)
if (cmd.select(tmp_sele1, "(n;C and (%s in (neighbor %s)))" % (bump_name, src_sele)) == 1) and (
cmd.select(tmp_sele2, "(n;N and (%s in %s))" % (bump_name, mut_sele)) == 1
):
cmd.bond(tmp_sele1, tmp_sele2)
cmd.delete(tmp_sele1)
cmd.delete(tmp_sele2)
cmd.protect("%s and not (%s in (%s and not name n+c+ca+o+h+ha))" % (bump_name, bump_name, mut_sele))
cmd.sculpt_activate(bump_name)
cmd.show("cgo", bump_name)
# draw the bumps
cmd.set("sculpt_vdw_vis_mode", 1, bump_name)
state = 1
for a in lib:
cmd.sculpt_iterate(bump_name, state=state)
state = state + 1
cmd.delete(mut_sele)
else:
cmd.create(obj_name, frag_name, 1, 1)
print " Mutagenesis: no rotamers found in library."
cmd.set("seq_view", 0, obj_name, quiet=1)
pymol.util.cbaw(obj_name)
cmd.hide("(" + obj_name + ")")
cmd.show(self.rep, obj_name)
cmd.show("lines", obj_name) # neighbor always show lines
if cartoon:
cmd.show("cartoon", obj_name)
if sticks:
cmd.show("sticks", obj_name)
cmd.set("auto_zoom", auto_zoom, quiet=1)
cmd.delete(frag_name)
cmd.frame(0)
cmd.unpick()
cmd.feedback("pop")
def apply(self):
cmd = self.cmd
pymol = cmd._pymol
if self.status == 1:
# find the name of the object which contains the selection
new_name = None
obj_list = cmd.get_names("objects")
for a in obj_list:
if cmd.get_type(a) == "object:molecule":
if cmd.count_atoms("(%s and %s)" % (a, src_sele)):
new_name = a
break
src_frame = cmd.get_state()
if new_name == None:
print " Mutagenesis: object not found."
else:
auto_zoom = cmd.get_setting_text("auto_zoom")
cmd.set("auto_zoom", "0", quiet=1)
if self.lib_mode != "current":
# create copy w/o residue
cmd.create(tmp_obj1, "(%s and not %s)" % (new_name, src_sele))
# remove existing c-cap in copy (if any)
cmd.remove("byres (name N and (%s in (neighbor %s)) and resn nme,nhh)" % (tmp_obj1, src_sele))
# remove existing n-cap in copy (if any)
cmd.remove("byres (name C and (%s in (neighbor %s)) and resn ace)" % (tmp_obj1, src_sele))
# save copy for bonded atom reference
cmd.create(tmp_obj3, new_name)
# transfer the selection to copy
cmd.select(src_sele, "(%s in %s)" % (tmp_obj3, src_sele))
# create copy with mutant in correct frame
cmd.create(tmp_obj2, obj_name, src_frame, 1)
cmd.set_title(tmp_obj2, 1, "")
cmd.delete(new_name)
# create the merged molecule
cmd.create(new_name, "(%s or %s)" % (tmp_obj1, tmp_obj2), 1) # only one state in merged object...
# now connect them
cmd.select(mut_sele, "(byres (%s like %s))" % (new_name, src_sele))
# bond N+0 to C-1
if (cmd.select(tmp_sele1, "(name C and (%s in (neighbor %s)))" % (new_name, src_sele)) == 1) and (
cmd.select(tmp_sele2, "((%s in %s) and n;N)" % (mut_sele, tmp_obj2)) == 1
):
cmd.bond(tmp_sele1, tmp_sele2)
cmd.set_geometry(tmp_sele1, 3, 3) # make amide planer
cmd.set_geometry(tmp_sele2, 3, 3) # make amide planer
# bond C+0 to N+1
if (cmd.select(tmp_sele1, "(name N and (%s in (neighbor %s)))" % (new_name, src_sele)) == 1) and (
cmd.select(tmp_sele2, "((%s in %s) and n;C)" % (mut_sele, tmp_obj2)) == 1
):
cmd.bond(tmp_sele1, tmp_sele2)
cmd.set_geometry(tmp_sele1, 3, 3) # make amide planer
cmd.set_geometry(tmp_sele2, 3, 3) # make amide planer
cmd.delete(tmp_sele1)
cmd.delete(tmp_sele2)
# fix N-H hydrogen position (if any exists)
cmd.h_fix("(name N and bound_to (%s in %s and n;H))" % (new_name, tmp_obj2))
# now transfer selection back to the modified object
cmd.delete(tmp_obj1)
cmd.delete(tmp_obj2)
cmd.delete(tmp_obj3)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
else:
# create copy with conformation in correct state
cmd.create(tmp_obj2, obj_name, src_frame, 1)
# remove existing c-cap in copy (if any)
cmd.remove("byres (name N and (%s in (neighbor %s)) and resn nme,nhh)" % (new_name, src_sele))
cmd.remove("(%s) and name OXT" % src_sele)
# remove existing n-cap in copy (if any)
cmd.remove("byres (name C and (%s in (neighbor %s)) and resn ace)" % (new_name, src_sele))
# save existing conformation on undo stack
# cmd.edit("((%s in %s) and name ca)"%(new_name,src_sele))
cmd.push_undo("(" + src_sele + ")")
# modify the conformation
cmd.update(new_name, tmp_obj2)
# cmd.unpick()
cmd.delete(tmp_obj2)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
cmd.set("auto_zoom", auto_zoom, quiet=1)
def symexpcell(prefix='mate', object=None, a=0, b=0, c=0):
'''
DESCRIPTION
Creates all symmetry-related objects for the specified object that
occur with their bounding box center within the unit cell.
USAGE
symexpcell prefix, object, [a, b, c]
ARGUMENTS
prefix = string: prefix of new objects
object = string: object for which to create symmetry mates
a, b, c = integer: create neighboring cell {default: 0,0,0}
SEE ALSO
symexp
'''
import numpy
from pymol import xray
if object is None:
object = cmd.get_object_list()[0]
sym = cmd.get_symmetry(object)
cell_edges = sym[0:3]
cell_angles = sym[3:6]
spacegroup = sym[6]
basis = cellbasis(cell_angles, cell_edges)
basis = numpy.matrix(basis)
extent = cmd.get_extent(object)
center = sum(numpy.array(extent)) * 0.5
center = numpy.matrix(center.tolist() + [1.0]).T
center_cell = basis.I * center
spacegroup = xray.space_group_map.get(spacegroup, spacegroup)
i = 0
matrices = xray.sg_sym_to_mat_list(spacegroup)
for mat in matrices:
i += 1
mat = numpy.matrix(mat)
shift = -numpy.floor(numpy.array(mat * center_cell)[0:3, 0])
shift = shift.flatten().astype(int)
shift += [a, b, c]
mat[0:3, 3] += shift.reshape((3, 1))
mat = basis * mat * basis.I
mat_list = list(mat.flat)
name = '%s%d' % (prefix, i)
cmd.create(name, object)
cmd.transform_object(name, mat_list, 0)
cmd.set_title(name, 1, "{}_{}{}{}".format(i, *(shift + 5).tolist()))
if len(matrices) > 1:
cmd.color(i + 1, name)
def do_library(self):
cmd=self.cmd
pymol=cmd._pymol
if not ((cmd.count_atoms("(%s) and name N"%src_sele)==1) and
(cmd.count_atoms("(%s) and name C"%src_sele)==1) and
(cmd.count_atoms("(%s) and name O"%src_sele)==1)):
self.clear()
return 1
cmd.feedback("push")
cmd.feedback("disable","selector","everythin")
cmd.feedback("disable","editor","actions")
self.prompt = [ 'Loading rotamers...']
self.bump_scores = []
state_best = 0
pymol.stored.name = 'residue'
cmd.iterate("first (%s)"%src_sele,'stored.name=model+"/"+segi+"/"+chain+"/"+resn+"`"+resi')
self.res_text = pymol.stored.name
cmd.select("_seeker_hilight",src_sele)
auto_zoom = cmd.get_setting_text('auto_zoom')
cmd.set('auto_zoom',"0",quiet=1)
cmd.frame(0)
cmd.delete(frag_name)
if self.auto_center:
cmd.center(src_sele,animate=-1)
self.lib_mode = self.mode
if self.lib_mode=="current":
pymol.stored.resn=""
cmd.iterate("(%s & name CA)"%src_sele,"stored.resn=resn")
rot_type = _rot_type_xref.get(pymol.stored.resn,pymol.stored.resn)
if (self.c_cap!='none') or (self.n_cap!='none') or (self.hyd != 'auto'):
self.lib_mode = rot_type # force fragment-based load
else:
cmd.create(frag_name,src_sele,1,1)
if self.c_cap=='open':
cmd.remove("%s and name OXT"%frag_name)
if self.lib_mode!='current':
rot_type = self.lib_mode
frag_type = self.lib_mode
if (self.n_cap == 'posi') and (frag_type[0:3]!='NT_'):
if not ( cmd.count_atoms(
"elem C & !(%s) & (bto. (name N & (%s))) &! resn ACE"%
(src_sele,src_sele))):
# use N-terminal fragment
frag_type ="NT_"+frag_type
if (self.c_cap == 'nega') and (frag_type[0:3]!='CT_'):
if not ( cmd.count_atoms("elem N & !(%s) & (bto. (name C & (%s))) & !resn NME+NHH"%
(src_sele,src_sele))):
# use C-terminal fragment
frag_type ="CT_"+frag_type
if rot_type[0:3] in [ 'NT_', 'CT_' ]:
rot_type = rot_type[3:]
rot_type = _rot_type_xref.get(rot_type, rot_type)
cmd.fragment(frag_type.lower(), frag_name, origin=0)
# trim off hydrogens
if (self.hyd == 'none'):
cmd.remove("("+frag_name+" and hydro)")
elif (self.hyd == 'auto'):
if cmd.count_atoms("("+src_sele+") and hydro")==0:
cmd.remove("("+frag_name+" and hydro)")
# copy identifying information
cmd.alter("?%s & name CA" % src_sele, "stored.identifiers = (segi, chain, resi, ss, color)", space=self.space)
cmd.alter("?%s" % frag_name, "(segi, chain, resi, ss) = stored.identifiers[:4]", space=self.space)
# move the fragment
if ((cmd.count_atoms("(%s & name CB)"%frag_name)==1) and
(cmd.count_atoms("(%s & name CB)"%src_sele)==1)):
cmd.pair_fit("(%s & name CA)"%frag_name,
"(%s & name CA)"%src_sele,
"(%s & name CB)"%frag_name,
"(%s & name CB)"%src_sele,
"(%s & name C)"%frag_name,
"(%s & name C)"%src_sele,
"(%s & name N)"%frag_name,
"(%s & name N)"%src_sele)
else:
cmd.pair_fit("(%s & name CA)"%frag_name,
"(%s & name CA)"%src_sele,
"(%s & name C)"%frag_name,
"(%s & name C)"%src_sele,
"(%s & name N)"%frag_name,
"(%s & name N)"%src_sele)
# fix the carbonyl position...
cmd.iterate_state(1,"(%s & name O)"%src_sele,"stored.list=[x,y,z]")
cmd.alter_state(1,"(%s & name O)"%frag_name,"(x,y,z)=stored.list")
if cmd.count_atoms("(%s & name OXT)"%src_sele):
cmd.iterate_state(1,"(%s & name OXT)"%src_sele,"stored.list=[x,y,z]")
cmd.alter_state(1,"(%s & name OXT)"%frag_name,"(x,y,z)=stored.list")
elif cmd.count_atoms("(%s & name OXT)"%frag_name): # place OXT if no template exists
angle = cmd.get_dihedral("(%s & name N)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name C)"%frag_name,
"(%s & name O)"%frag_name)
cmd.protect("(%s & name O)"%frag_name)
cmd.set_dihedral("(%s & name N)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name C)"%frag_name,
"(%s & name OXT)"%frag_name,180.0+angle)
cmd.deprotect(frag_name)
# fix the hydrogen position (if any)
if cmd.count_atoms("(hydro and bound_to (name N & (%s)))"%frag_name)==1:
if cmd.count_atoms("(hydro and bound_to (name N & (%s)))"%src_sele)==1:
cmd.iterate_state(1,"(hydro and bound_to (name N & (%s)))"%src_sele,
"stored.list=[x,y,z]")
cmd.alter_state(1,"(hydro and bound_to (name N & (%s)))"%frag_name,
"(x,y,z)=stored.list")
elif cmd.select(tmp_sele1,"(name C & bound_to (%s and elem N))"%src_sele)==1:
# position hydro based on location of the carbonyl
angle = cmd.get_dihedral("(%s & name C)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name N)"%frag_name,
tmp_sele1)
cmd.set_dihedral("(%s & name C)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name N)"%frag_name,
"(%s & name H)"%frag_name,180.0+angle)
cmd.delete(tmp_sele1)
# add c-cap (if appropriate)
if self.c_cap in [ 'amin', 'nmet' ]:
if not cmd.count_atoms("elem N & !(%s) & (bto. (name C & (%s))) & !resn NME+NHH"%
(src_sele,src_sele)):
if cmd.count_atoms("name C & (%s)"%(frag_name))==1:
if self.c_cap == 'amin':
editor.attach_amino_acid("name C & (%s)"%(frag_name), 'nhh')
elif self.c_cap == 'nmet':
editor.attach_amino_acid("name C & (%s)"%(frag_name), 'nme')
if cmd.count_atoms("hydro & bound_to (name N & bound_to (name C & (%s)))"%frag_name):
cmd.h_fix("name N & bound_to (name C & (%s))"%frag_name)
# trim hydrogens
if (self.hyd == 'none'):
cmd.remove("("+frag_name+" and hydro)")
elif (self.hyd == 'auto'):
if cmd.count_atoms("("+src_sele+") and hydro")==0:
cmd.remove("("+frag_name+" and hydro)")
# add n-cap (if appropriate)
if self.n_cap in [ 'acet' ]:
if not cmd.count_atoms("elem C & !(%s) & (bto. (name N & (%s))) & !resn ACE "%
(src_sele,src_sele)):
if cmd.count_atoms("name N & (%s)"%(frag_name))==1:
if self.n_cap == 'acet':
editor.attach_amino_acid("name N & (%s)"%(frag_name), 'ace')
if cmd.count_atoms("hydro & bound_to (name N & bound_to (name C & (%s)))"%frag_name):
cmd.h_fix("name N & (%s)"%frag_name)
# trim hydrogens
if (self.hyd == 'none'):
cmd.remove("("+frag_name+" and hydro)")
elif (self.hyd == 'auto'):
if cmd.count_atoms("("+src_sele+") and hydro")==0:
cmd.remove("("+frag_name+" and hydro)")
cartoon = (cmd.count_atoms("(%s & name CA & rep cartoon)"%src_sele)>0)
sticks = (cmd.count_atoms("(%s & name CA & rep sticks)"%src_sele)>0)
cmd.delete(obj_name)
key = rot_type
lib = None
if self.dep == 'dep':
try:
result = cmd.phi_psi("%s"%src_sele)
if len(result)==1:
(phi,psi) = list(result.values())[0]
(phi,psi) = (int(10*round(phi/10)),int(10*(round(psi/10))))
key = (rot_type,phi,psi)
if key not in self.dep_library:
(phi,psi) = (int(20*round(phi/20)),int(20*(round(psi/20))))
key = (rot_type,phi,psi)
if key not in self.dep_library:
(phi,psi) = (int(60*round(phi/60)),int(60*(round(psi/60))))
key = (rot_type,phi,psi)
lib = self.dep_library.get(key,None)
except:
pass
if lib is None:
key = rot_type
lib = self.ind_library.get(key,None)
if (lib is not None) and self.dep == 'dep':
print(' Mutagenesis: no phi/psi, using backbone-independent rotamers.')
if lib is not None:
state = 1
for a in lib:
cmd.create(obj_name,frag_name,1,state)
if state == 1:
cmd.select(mut_sele,"(byres (%s like %s))"%(obj_name,src_sele))
if rot_type=='PRO':
cmd.unbond("(%s & name N)"%mut_sele,"(%s & name CD)"%mut_sele)
for b in a.keys():
if b!='FREQ':
cmd.set_dihedral("(%s & n;%s)"%(mut_sele,b[0]),
"(%s & n;%s)"%(mut_sele,b[1]),
"(%s & n;%s)"%(mut_sele,b[2]),
"(%s & n;%s)"%(mut_sele,b[3]),
a[b],state=state)
else:
cmd.set_title(obj_name,state,"%1.1f%%"%(a[b]*100))
if rot_type=='PRO':
cmd.bond("(%s & name N)"%mut_sele,"(%s & name CD)"%mut_sele)
state = state + 1
cmd.delete(frag_name)
print(" Mutagenesis: %d rotamers loaded."%len(lib))
if self.bump_check:
cmd.delete(bump_name)
cmd.create(bump_name,
"(((byobj %s) within 6 of (%s and not name N+C+CA+O+H+HA)) and (not (%s)))|(%s)"%
(src_sele,mut_sele,src_sele,mut_sele),singletons=1)
cmd.color("gray50",bump_name+" and elem C")
cmd.set("seq_view",0,bump_name,quiet=1)
cmd.hide("everything",bump_name)
if ((cmd.select(tmp_sele1, "(name N & (%s in (neighbor %s)))"%
(bump_name,src_sele)) == 1) and
(cmd.select(tmp_sele2, "(name C & (%s in %s))"%
(bump_name,mut_sele)) == 1)):
cmd.bond(tmp_sele1,tmp_sele2)
if ((cmd.select(tmp_sele1,"(name C & (%s in (neighbor %s)))"%
(bump_name,src_sele)) == 1) and
(cmd.select(tmp_sele2,"(name N & (%s in %s))"%
(bump_name,mut_sele)) == 1)):
cmd.bond(tmp_sele1,tmp_sele2)
cmd.delete(tmp_sele1)
cmd.delete(tmp_sele2)
cmd.protect("%s and not (%s in (%s and not name N+C+CA+O+H+HA))"%
(bump_name,bump_name,mut_sele))
cmd.sculpt_activate(bump_name)
cmd.show("cgo",bump_name)
# draw the bumps
cmd.set("sculpt_vdw_vis_mode",1,bump_name)
state = 1
score_best = 1e6
for a in lib:
score = cmd.sculpt_iterate(bump_name, state, 1)
self.bump_scores.append(score)
if score < score_best:
state_best = state
score_best = score
state = state + 1
cmd.delete(mut_sele)
else:
cmd.create(obj_name,frag_name,1,1)
print(" Mutagenesis: no rotamers found in library.")
cmd.set("seq_view",0,obj_name,quiet=1)
pymol.util.cbaw(obj_name)
cmd.hide("("+obj_name+")")
cmd.show(self.rep,obj_name)
cmd.show('lines',obj_name) #neighbor always show lines
if cartoon:
cmd.show("cartoon",obj_name)
if sticks:
cmd.show("sticks",obj_name)
cmd.set('auto_zoom',auto_zoom,quiet=1)
cmd.delete(frag_name)
cmd.frame(state_best)
cmd.unpick()
cmd.feedback("pop")
def apply(self):
cmd=self.cmd
if self.status==1:
# find the name of the object which contains the selection
src_frame = cmd.get_state()
try:
new_name = cmd.get_object_list(src_sele)[0]
except IndexError:
print(" Mutagenesis: object not found.")
return
if True:
auto_zoom = cmd.get_setting_text('auto_zoom')
cmd.set('auto_zoom',"0",quiet=1)
if self.lib_mode!="current":
# create copy with mutant in correct frame
state = cmd.get_object_state(new_name)
cmd.create(tmp_obj2, obj_name, src_frame, state)
cmd.set_title(tmp_obj2, state, '')
cmd.color(self.stored.identifiers[4], "?%s & elem C" % tmp_obj2)
cmd.alter(tmp_obj2, 'ID = -1')
# select backbone connection atoms
cmd.select(tmp_sele1, 'neighbor ?%s' % (src_sele), 0)
# remove residue and neighboring c-cap/n-cap (if any)
cmd.remove("?%s | byres (?%s & "
"(name N & resn NME+NHH | name C & resn ACE))" % (src_sele, tmp_sele1))
# create the merged molecule
cmd.create(new_name, "?%s | ?%s" % (new_name, tmp_obj2), state, state)
# now connect them
cmd.select(tmp_sele2, '/%s/%s/%s/%s' % ((new_name,) + self.stored.identifiers[:3]))
cmd.bond('?%s & name C' % (tmp_sele1), '?%s & name N' % (tmp_sele2), quiet=1)
cmd.bond('?%s & name N' % (tmp_sele1), '?%s & name C' % (tmp_sele2), quiet=1)
cmd.set_geometry('(?%s | ?%s) & name C+N' % (tmp_sele1, tmp_sele2), 3, 3) # make amide planer
# fix N-H hydrogen position (if any exists)
cmd.h_fix('?%s & name N' % (tmp_sele2))
# delete temporary objects/selections
cmd.delete(tmp_sele1)
cmd.delete(tmp_sele2)
cmd.delete(tmp_obj2)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
else:
# create copy with conformation in correct state
cmd.create(tmp_obj2,obj_name,src_frame,1)
# remove existing c-cap in copy (if any)
cmd.remove("byres (name N and (%s in (neighbor %s)) and resn NME+NHH)"%
(new_name,src_sele))
cmd.remove("(%s) and name OXT"%src_sele)
# remove existing n-cap in copy (if any)
cmd.remove("byres (name C and (%s in (neighbor %s)) and resn ACE)"%
(new_name,src_sele))
# save existing conformation on undo stack
# cmd.edit("((%s in %s) and name ca)"%(new_name,src_sele))
cmd.push_undo("("+src_sele+")")
# modify the conformation
cmd.update(new_name,tmp_obj2)
# cmd.unpick()
cmd.delete(tmp_obj2)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
cmd.set('auto_zoom',auto_zoom,quiet=1)
def test_set_title(self):
text = 'foo'
cmd.pseudoatom('m1')
cmd.set_title('m1', 1, text)
self.assertEqual(cmd.get_title('m1', 1), text)
def apply(self):
cmd=self.cmd
if self.status==1:
# find the name of the object which contains the selection
src_frame = cmd.get_state()
try:
new_name = cmd.get_object_list(src_sele)[0]
except IndexError:
print(" Mutagenesis: object not found.")
return
if True:
auto_zoom = cmd.get_setting_text('auto_zoom')
cmd.set('auto_zoom',"0",quiet=1)
if self.lib_mode!="current":
# create copy with mutant in correct frame
state = cmd.get_object_state(new_name)
cmd.create(tmp_obj2, obj_name, src_frame, state)
cmd.set_title(tmp_obj2, state, '')
cmd.color(self.stored.identifiers[4], "?%s & elem C" % tmp_obj2)
cmd.alter(tmp_obj2, 'ID = -1')
# select backbone connection atoms
cmd.select(tmp_sele1, 'neighbor ?%s' % (src_sele), 0)
# remove residue and neighboring c-cap/n-cap (if any)
cmd.remove("?%s | byres (?%s & "
"(name N & resn NME+NHH | name C & resn ACE))" % (src_sele, tmp_sele1))
# create the merged molecule
cmd.create(new_name, "?%s | ?%s" % (new_name, tmp_obj2), state, state)
# now connect them
cmd.select(tmp_sele2, '/%s/%s/%s/%s' % ((new_name,) + self.stored.identifiers[:3]))
cmd.bond('?%s & name C' % (tmp_sele1), '?%s & name N' % (tmp_sele2), quiet=1)
cmd.bond('?%s & name N' % (tmp_sele1), '?%s & name C' % (tmp_sele2), quiet=1)
cmd.set_geometry('(?%s | ?%s) & name C+N' % (tmp_sele1, tmp_sele2), 3, 3) # make amide planer
# fix N-H hydrogen position (if any exists)
cmd.h_fix('?%s & name N' % (tmp_sele2))
# delete temporary objects/selections
cmd.delete(tmp_sele1)
cmd.delete(tmp_sele2)
cmd.delete(tmp_obj2)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
else:
# create copy with conformation in correct state
cmd.create(tmp_obj2,obj_name,src_frame,1)
# remove existing c-cap in copy (if any)
cmd.remove("byres (name N and (%s in (neighbor %s)) and resn NME+NHH)"%
(new_name,src_sele))
cmd.remove("(%s) and name OXT"%src_sele)
# remove existing n-cap in copy (if any)
cmd.remove("byres (name C and (%s in (neighbor %s)) and resn ACE)"%
(new_name,src_sele))
# save existing conformation on undo stack
# cmd.edit("((%s in %s) and name ca)"%(new_name,src_sele))
cmd.push_undo("("+src_sele+")")
# modify the conformation
cmd.update(new_name,tmp_obj2)
# cmd.unpick()
cmd.delete(tmp_obj2)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
cmd.set('auto_zoom',auto_zoom,quiet=1)
def do_library(self):
cmd=self.cmd
pymol=cmd._pymol
if not ((cmd.count_atoms("(%s) and name N"%src_sele)==1) and
(cmd.count_atoms("(%s) and name C"%src_sele)==1) and
(cmd.count_atoms("(%s) and name O"%src_sele)==1)):
self.clear()
return 1
cmd.feedback("push")
cmd.feedback("disable","selector","everythin")
cmd.feedback("disable","editor","actions")
self.prompt = [ 'Loading rotamers...']
self.bump_scores = []
state_best = 0
pymol.stored.name = 'residue'
cmd.iterate("first (%s)"%src_sele,'stored.name=model+"/"+segi+"/"+chain+"/"+resn+"`"+resi')
self.res_text = pymol.stored.name
cmd.select("_seeker_hilight",src_sele)
auto_zoom = cmd.get_setting_text('auto_zoom')
cmd.set('auto_zoom',"0",quiet=1)
cmd.frame(0)
cmd.delete(frag_name)
if self.auto_center:
cmd.center(src_sele,animate=-1)
self.lib_mode = self.mode
if self.lib_mode=="current":
pymol.stored.resn=""
cmd.iterate("(%s & name CA)"%src_sele,"stored.resn=resn")
rot_type = _rot_type_xref.get(pymol.stored.resn,pymol.stored.resn)
if (self.c_cap!='none') or (self.n_cap!='none') or (self.hyd != 'auto'):
self.lib_mode = rot_type # force fragment-based load
else:
cmd.create(frag_name,src_sele,1,1)
if self.c_cap=='open':
cmd.remove("%s and name OXT"%frag_name)
if self.lib_mode!='current':
rot_type = self.lib_mode
frag_type = self.lib_mode
if (self.n_cap == 'posi') and (frag_type[0:3]!='NT_'):
if not ( cmd.count_atoms(
"elem C & !(%s) & (bto. (name N & (%s))) &! resn ACE"%
(src_sele,src_sele))):
# use N-terminal fragment
frag_type ="NT_"+frag_type
if (self.c_cap == 'nega') and (frag_type[0:3]!='CT_'):
if not ( cmd.count_atoms("elem N & !(%s) & (bto. (name C & (%s))) & !resn NME+NHH"%
(src_sele,src_sele))):
# use C-terminal fragment
frag_type ="CT_"+frag_type
if rot_type[0:3] in [ 'NT_', 'CT_' ]:
rot_type = rot_type[3:]
rot_type = _rot_type_xref.get(rot_type, rot_type)
cmd.fragment(frag_type.lower(), frag_name, origin=0)
# trim off hydrogens
if (self.hyd == 'none'):
cmd.remove("("+frag_name+" and hydro)")
elif (self.hyd == 'auto'):
if cmd.count_atoms("("+src_sele+") and hydro")==0:
cmd.remove("("+frag_name+" and hydro)")
# copy identifying information
cmd.alter("?%s & name CA" % src_sele, "stored.identifiers = (segi, chain, resi, ss, color)", space=self.space)
cmd.alter("?%s" % frag_name, "(segi, chain, resi, ss) = stored.identifiers[:4]", space=self.space)
# move the fragment
if ((cmd.count_atoms("(%s & name CB)"%frag_name)==1) and
(cmd.count_atoms("(%s & name CB)"%src_sele)==1)):
cmd.pair_fit("(%s & name CA)"%frag_name,
"(%s & name CA)"%src_sele,
"(%s & name CB)"%frag_name,
"(%s & name CB)"%src_sele,
"(%s & name C)"%frag_name,
"(%s & name C)"%src_sele,
"(%s & name N)"%frag_name,
"(%s & name N)"%src_sele)
else:
cmd.pair_fit("(%s & name CA)"%frag_name,
"(%s & name CA)"%src_sele,
"(%s & name C)"%frag_name,
"(%s & name C)"%src_sele,
"(%s & name N)"%frag_name,
"(%s & name N)"%src_sele)
# fix the carbonyl position...
cmd.iterate_state(1,"(%s & name O)"%src_sele,"stored.list=[x,y,z]")
cmd.alter_state(1,"(%s & name O)"%frag_name,"(x,y,z)=stored.list")
if cmd.count_atoms("(%s & name OXT)"%src_sele):
cmd.iterate_state(1,"(%s & name OXT)"%src_sele,"stored.list=[x,y,z]")
cmd.alter_state(1,"(%s & name OXT)"%frag_name,"(x,y,z)=stored.list")
elif cmd.count_atoms("(%s & name OXT)"%frag_name): # place OXT if no template exists
angle = cmd.get_dihedral("(%s & name N)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name C)"%frag_name,
"(%s & name O)"%frag_name)
cmd.protect("(%s & name O)"%frag_name)
cmd.set_dihedral("(%s & name N)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name C)"%frag_name,
"(%s & name OXT)"%frag_name,180.0+angle)
cmd.deprotect(frag_name)
# fix the hydrogen position (if any)
if cmd.count_atoms("(hydro and bound_to (name N & (%s)))"%frag_name)==1:
if cmd.count_atoms("(hydro and bound_to (name N & (%s)))"%src_sele)==1:
cmd.iterate_state(1,"(hydro and bound_to (name N & (%s)))"%src_sele,
"stored.list=[x,y,z]")
cmd.alter_state(1,"(hydro and bound_to (name N & (%s)))"%frag_name,
"(x,y,z)=stored.list")
elif cmd.select(tmp_sele1,"(name C & bound_to (%s and elem N))"%src_sele)==1:
# position hydro based on location of the carbonyl
angle = cmd.get_dihedral("(%s & name C)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name N)"%frag_name,
tmp_sele1)
cmd.set_dihedral("(%s & name C)"%frag_name,
"(%s & name CA)"%frag_name,
"(%s & name N)"%frag_name,
"(%s & name H)"%frag_name,180.0+angle)
cmd.delete(tmp_sele1)
# add c-cap (if appropriate)
if self.c_cap in [ 'amin', 'nmet' ]:
if not cmd.count_atoms("elem N & !(%s) & (bto. (name C & (%s))) & !resn NME+NHH"%
(src_sele,src_sele)):
if cmd.count_atoms("name C & (%s)"%(frag_name))==1:
if self.c_cap == 'amin':
editor.attach_amino_acid("name C & (%s)"%(frag_name), 'nhh')
elif self.c_cap == 'nmet':
editor.attach_amino_acid("name C & (%s)"%(frag_name), 'nme')
if cmd.count_atoms("hydro & bound_to (name N & bound_to (name C & (%s)))"%frag_name):
cmd.h_fix("name N & bound_to (name C & (%s))"%frag_name)
# trim hydrogens
if (self.hyd == 'none'):
cmd.remove("("+frag_name+" and hydro)")
elif (self.hyd == 'auto'):
if cmd.count_atoms("("+src_sele+") and hydro")==0:
cmd.remove("("+frag_name+" and hydro)")
# add n-cap (if appropriate)
if self.n_cap in [ 'acet' ]:
if not cmd.count_atoms("elem C & !(%s) & (bto. (name N & (%s))) & !resn ACE "%
(src_sele,src_sele)):
if cmd.count_atoms("name N & (%s)"%(frag_name))==1:
if self.n_cap == 'acet':
editor.attach_amino_acid("name N & (%s)"%(frag_name), 'ace')
if cmd.count_atoms("hydro & bound_to (name N & bound_to (name C & (%s)))"%frag_name):
cmd.h_fix("name N & (%s)"%frag_name)
# trim hydrogens
if (self.hyd == 'none'):
cmd.remove("("+frag_name+" and hydro)")
elif (self.hyd == 'auto'):
if cmd.count_atoms("("+src_sele+") and hydro")==0:
cmd.remove("("+frag_name+" and hydro)")
cartoon = (cmd.count_atoms("(%s & name CA & rep cartoon)"%src_sele)>0)
sticks = (cmd.count_atoms("(%s & name CA & rep sticks)"%src_sele)>0)
cmd.delete(obj_name)
key = rot_type
lib = None
if self.dep == 'dep':
try:
result = cmd.phi_psi("%s"%src_sele)
if len(result)==1:
(phi,psi) = list(result.values())[0]
(phi,psi) = (int(10*round(phi/10)),int(10*(round(psi/10))))
key = (rot_type,phi,psi)
if key not in self.dep_library:
(phi,psi) = (int(20*round(phi/20)),int(20*(round(psi/20))))
key = (rot_type,phi,psi)
if key not in self.dep_library:
(phi,psi) = (int(60*round(phi/60)),int(60*(round(psi/60))))
key = (rot_type,phi,psi)
lib = self.dep_library.get(key,None)
except:
pass
if lib == None:
key = rot_type
lib = self.ind_library.get(key,None)
if (lib!= None) and self.dep == 'dep':
print(' Mutagenesis: no phi/psi, using backbone-independent rotamers.')
if lib != None:
state = 1
for a in lib:
cmd.create(obj_name,frag_name,1,state)
if state == 1:
cmd.select(mut_sele,"(byres (%s like %s))"%(obj_name,src_sele))
if rot_type=='PRO':
cmd.unbond("(%s & name N)"%mut_sele,"(%s & name CD)"%mut_sele)
for b in a.keys():
if b!='FREQ':
cmd.set_dihedral("(%s & n;%s)"%(mut_sele,b[0]),
"(%s & n;%s)"%(mut_sele,b[1]),
"(%s & n;%s)"%(mut_sele,b[2]),
"(%s & n;%s)"%(mut_sele,b[3]),
a[b],state=state)
else:
cmd.set_title(obj_name,state,"%1.1f%%"%(a[b]*100))
if rot_type=='PRO':
cmd.bond("(%s & name N)"%mut_sele,"(%s & name CD)"%mut_sele)
state = state + 1
cmd.delete(frag_name)
print(" Mutagenesis: %d rotamers loaded."%len(lib))
if self.bump_check:
cmd.delete(bump_name)
cmd.create(bump_name,
"(((byobj %s) within 6 of (%s and not name N+C+CA+O+H+HA)) and (not (%s)))|(%s)"%
(src_sele,mut_sele,src_sele,mut_sele),singletons=1)
cmd.color("gray50",bump_name+" and elem C")
cmd.set("seq_view",0,bump_name,quiet=1)
cmd.hide("everything",bump_name)
if ((cmd.select(tmp_sele1, "(name N & (%s in (neighbor %s)))"%
(bump_name,src_sele)) == 1) and
(cmd.select(tmp_sele2, "(name C & (%s in %s))"%
(bump_name,mut_sele)) == 1)):
cmd.bond(tmp_sele1,tmp_sele2)
if ((cmd.select(tmp_sele1,"(name C & (%s in (neighbor %s)))"%
(bump_name,src_sele)) == 1) and
(cmd.select(tmp_sele2,"(name N & (%s in %s))"%
(bump_name,mut_sele)) == 1)):
cmd.bond(tmp_sele1,tmp_sele2)
cmd.delete(tmp_sele1)
cmd.delete(tmp_sele2)
cmd.protect("%s and not (%s in (%s and not name N+C+CA+O+H+HA))"%
(bump_name,bump_name,mut_sele))
cmd.sculpt_activate(bump_name)
cmd.show("cgo",bump_name)
# draw the bumps
cmd.set("sculpt_vdw_vis_mode",1,bump_name)
state = 1
score_best = 1e6
for a in lib:
score = cmd.sculpt_iterate(bump_name, state, 1)
self.bump_scores.append(score)
if score < score_best:
state_best = state
score_best = score
state = state + 1
cmd.delete(mut_sele)
else:
cmd.create(obj_name,frag_name,1,1)
print(" Mutagenesis: no rotamers found in library.")
cmd.set("seq_view",0,obj_name,quiet=1)
pymol.util.cbaw(obj_name)
cmd.hide("("+obj_name+")")
cmd.show(self.rep,obj_name)
cmd.show('lines',obj_name) #neighbor always show lines
if cartoon:
cmd.show("cartoon",obj_name)
if sticks:
cmd.show("sticks",obj_name)
cmd.set('auto_zoom',auto_zoom,quiet=1)
cmd.delete(frag_name)
cmd.frame(state_best)
cmd.unpick()
cmd.feedback("pop")
def apply(self):
cmd=self.cmd
pymol=cmd._pymol
if self.status==1:
# find the name of the object which contains the selection
new_name = None
obj_list = cmd.get_names('objects')
for a in obj_list:
if cmd.get_type(a)=="object:molecule":
if cmd.count_atoms("(%s and %s)"%(a,src_sele)):
new_name = a
break
src_frame = cmd.get_state()
if new_name==None:
print " Mutagenesis: object not found."
else:
auto_zoom = cmd.get_setting_text('auto_zoom')
cmd.set('auto_zoom',"0",quiet=1)
if self.lib_mode!="current":
# create copy w/o residue
cmd.create(tmp_obj1,"(%s and not %s)"%(new_name,src_sele))
# remove existing c-cap in copy (if any)
cmd.remove("byres (name N and (%s in (neighbor %s)) and resn nme,nhh)"%
(tmp_obj1,src_sele))
# remove existing n-cap in copy (if any)
cmd.remove("byres (name C and (%s in (neighbor %s)) and resn ace)"%
(tmp_obj1,src_sele))
# save copy for bonded atom reference
cmd.create(tmp_obj3,new_name)
# transfer the selection to copy
cmd.select(src_sele,"(%s in %s)"%(tmp_obj3,src_sele))
# create copy with mutant in correct frame
cmd.create(tmp_obj2,obj_name,src_frame,1)
cmd.set_title(tmp_obj2,1,'')
cmd.delete(new_name)
# create the merged molecule
cmd.create(new_name,"(%s or %s)"%(tmp_obj1,tmp_obj2),1) # only one state in merged object...
# now connect them
cmd.select(mut_sele,"(byres (%s like %s))"%(new_name,src_sele))
# bond N+0 to C-1
if ((cmd.select(tmp_sele1, "(name C and (%s in (neighbor %s)))"%
(new_name,src_sele)) == 1) and
(cmd.select(tmp_sele2, "((%s in %s) and n;N)"%
(mut_sele,tmp_obj2)) == 1)):
cmd.bond(tmp_sele1,tmp_sele2)
cmd.set_geometry(tmp_sele1,3,3) # make amide planer
cmd.set_geometry(tmp_sele2,3,3) # make amide planer
# bond C+0 to N+1
if ((cmd.select(tmp_sele1, "(name N and (%s in (neighbor %s)))"%
(new_name,src_sele)) == 1) and
(cmd.select(tmp_sele2,"((%s in %s) and n;C)"%
(mut_sele,tmp_obj2)) == 1)):
cmd.bond(tmp_sele1,tmp_sele2)
cmd.set_geometry(tmp_sele1,3,3) # make amide planer
cmd.set_geometry(tmp_sele2,3,3) # make amide planer
cmd.delete(tmp_sele1)
cmd.delete(tmp_sele2)
# fix N-H hydrogen position (if any exists)
cmd.h_fix("(name N and bound_to (%s in %s and n;H))"%(new_name,tmp_obj2))
# now transfer selection back to the modified object
cmd.delete(tmp_obj1)
cmd.delete(tmp_obj2)
cmd.delete(tmp_obj3)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
else:
# create copy with conformation in correct state
cmd.create(tmp_obj2,obj_name,src_frame,1)
# remove existing c-cap in copy (if any)
cmd.remove("byres (name N and (%s in (neighbor %s)) and resn nme,nhh)"%
(new_name,src_sele))
cmd.remove("(%s) and name OXT"%src_sele)
# remove existing n-cap in copy (if any)
cmd.remove("byres (name C and (%s in (neighbor %s)) and resn ace)"%
(new_name,src_sele))
# save existing conformation on undo stack
# cmd.edit("((%s in %s) and name ca)"%(new_name,src_sele))
cmd.push_undo("("+src_sele+")")
# modify the conformation
cmd.update(new_name,tmp_obj2)
# cmd.unpick()
cmd.delete(tmp_obj2)
self.clear()
# and return to frame 1
cmd.frame(1)
cmd.refresh_wizard()
cmd.set('auto_zoom',auto_zoom,quiet=1)
def test_set_title(self):
text = 'foo'
cmd.pseudoatom('m1')
cmd.set_title('m1', 1, text)
self.assertEqual(cmd.get_title('m1', 1), text)