def get_6dof_cst(D3, D2, D1, U1, U2, U3):
cur_cst = {
"distanceAB": [0.0, 0.2, 80.0, 0, 0],
"angle_A": [0.0, 5.0, 10.0, 360, 0],
"angle_B": [0.0, 5.0, 10.0, 360, 0],
"torsion_A": [0.0, 10.0, 10.0, 360, 0],
"torsion_AB": [0.0, 10.0, 10.0, 360, 0],
"torsion_B": [0.0, 10.0, 10.0, 360, 0]
}
if U1.split("/")[-1] == "NZ" and U2.split("/")[-1] == "CE" and U3.split(
"/")[-1] == "2HZ": #means processing constraint for LYS
cur_cst = {
"distanceAB": [
0.0, 0.1, 80.0, 1, 0
], #the only difference is periodicity will be set at 1 indicating covalent interaction in the cst file
"angle_A": [0.0, 5.0, 10.0, 360, 0],
"angle_B": [0.0, 5.0, 10.0, 360, 0],
"torsion_A": [0.0, 10.0, 10.0, 360, 0],
"torsion_AB": [0.0, 10.0, 10.0, 360, 0],
"torsion_B": [0.0, 10.0, 10.0, 360, 0]
}
cur_cst["distanceAB"][0] = round(cmd.get_distance(D1, U1), 1)
cur_cst["angle_A"][0] = round(cmd.get_angle(D2, D1, U1), 1)
cur_cst["angle_B"][0] = round(cmd.get_angle(D1, U1, U2), 1)
cur_cst["torsion_A"][0] = round(cmd.get_dihedral(D3, D2, D1, U1), 1)
cur_cst["torsion_AB"][0] = round(cmd.get_dihedral(D2, D1, U1, U2), 1)
cur_cst["torsion_B"][0] = round(cmd.get_dihedral(D1, U1, U2, U3), 1)
return cur_cst
def check_disulphide_criteria(pdb, resnum_i, resnum_j, f):
selection_i = "resi " + str(resnum_i)
selection_j = "resi " + str(resnum_j)
for frame_i in [1, 2]:
rotamer_i_pymol_prefix = "/" + "rotamer_" + str(resnum_i) + "_" + str(frame_i) + "///" + resnum_i + "/"
chi1_i = cmd.get_dihedral(rotamer_i_pymol_prefix + "N", rotamer_i_pymol_prefix + "CA", rotamer_i_pymol_prefix + "CB", rotamer_i_pymol_prefix + "SG")
theta_i = cmd.get_angle(rotamer_i_pymol_prefix + "CA", rotamer_i_pymol_prefix + "CB", rotamer_i_pymol_prefix + "SG")
for frame_j in [1, 2]:
rotamer_j_pymol_prefix = "/" + "rotamer_" + str(resnum_j) + "_" + str(frame_j) + "///" + resnum_j + "/"
chi1_j = cmd.get_dihedral(rotamer_j_pymol_prefix + "N", rotamer_j_pymol_prefix + "CA", rotamer_j_pymol_prefix + "CB", rotamer_j_pymol_prefix + "SG")
theta_j = cmd.get_angle(rotamer_j_pymol_prefix + "CA", rotamer_j_pymol_prefix + "CB", rotamer_j_pymol_prefix + "SG")
chi3 = cmd.get_dihedral(rotamer_i_pymol_prefix + "CB", rotamer_i_pymol_prefix + "SG", rotamer_j_pymol_prefix + "SG", rotamer_j_pymol_prefix + "CB")
#Energy = compute_energy(chi1_i, chi1_j, theta_i, theta_j, chi3)
s_gamma_distance = cmd.get_distance(rotamer_i_pymol_prefix + "SG", rotamer_j_pymol_prefix + "SG")
if (s_gamma_distance < 3 and ((chi3 > -110 and chi3 < -60) or (chi3 > 70 and chi3 < 130))):
print rotamer_i_pymol_prefix, rotamer_j_pymol_prefix, s_gamma_distance, chi3
f.write("%s\t%s\t%f\t%f\n" % (rotamer_i_pymol_prefix, rotamer_j_pymol_prefix, s_gamma_distance, chi3))
rotamer_i = "rotamer_" + str(resnum_i) + "_" + str(frame_i)
rotamer_j = "rotamer_" + str(resnum_j) + "_" + str(frame_j)
cmd.enable(rotamer_i)
cmd.enable(rotamer_j)
cmd.distance(rotamer_i_pymol_prefix + "SG", rotamer_j_pymol_prefix + "SG")
cmd.create(rotamer_i + rotamer_j, rotamer_i_pymol_prefix + "or" + rotamer_j_pymol_prefix)
def doFinish(self):
r_aA = cmd.get_distance(atom1="pw2", atom2="pw3", state=0)
cmd.distance(self.params_str[0], "pw2", "pw3")
th_a = cmd.get_angle(atom1="pw1", atom2="pw2", atom3="pw3", state=0)
cmd.angle(self.params_str[1], "pw1", "pw2", "pw3")
th_A = cmd.get_angle(atom1="pw2", atom2="pw3", atom3="pw4", state=0)
cmd.angle(self.params_str[2], "pw2", "pw3", "pw4")
if not (r_aA and th_a and th_A):
showerror(self.parent, "Error!",
"Maybe you made a mistake when choosing atoms!")
self.reset()
phi_ba = cmd.get_dihedral(atom1="pw0",
atom2="pw1",
atom3="pw2",
atom4="pw3",
state=0)
cmd.dihedral(self.params_str[3], "pw0", "pw1", "pw2", "pw3")
phi_aA = cmd.get_dihedral(atom1="pw1",
atom2="pw2",
atom3="pw3",
atom4="pw4",
state=0)
cmd.dihedral(self.params_str[4], "pw1", "pw2", "pw3", "pw4")
phi_AB = cmd.get_dihedral(atom1="pw2",
atom2="pw3",
atom3="pw4",
atom4="pw5",
state=0)
cmd.dihedral(self.params_str[5], "pw2", "pw3", "pw4", "pw5")
index_c = cmd.id_atom("pw0")
index_c_name = getAtomString('pw0')
index_b = cmd.id_atom("pw1")
index_b_name = getAtomString('pw1')
index_a = cmd.id_atom("pw2")
index_a_name = getAtomString('pw2')
index_A = cmd.id_atom("pw3")
index_A_name = getAtomString('pw3')
index_B = cmd.id_atom("pw4")
index_B_name = getAtomString('pw4')
index_C = cmd.id_atom("pw5")
index_C_name = getAtomString('pw5')
self.setBondForceParam(r_aA, th_a, th_A, phi_ba, phi_aA, phi_AB,
index_c, index_b, index_a, index_A, index_B,
index_C)
self.setAtomsDef(index_c_name, index_b_name, index_a_name,
index_A_name, index_B_name, index_C_name)
top = Toplevel(
self.parent) # <- freeze when open gro file in pymol 1.X
Output(top, self.bondForceParams, self.atoms_def)
cmd.set_wizard()
def AnglesFromPKSelection(selections = []):
""" Function doc """
angles = {}
if 'pk3' in selections:
angles['pk1pk2pk3'] = str(cmd.get_angle('pk1','pk2','pk3'))
else:
angles['pk1pk2pk3'] = None
if 'pk4' in selections:
angles['pk2pk3pk4'] = str(cmd.get_angle('pk2','pk3', 'pk4') )
else:
angles['pk2pk3pk4'] = None
return angles
def find_beta_hbonds(selection,
mindist,
maxdist,
anglemin,
verbose: bool = False,
nitrogen_atomnames='N+NT',
oxygen_atomnames='O+OT1+OT2',
hydrogen_atomnames='H+HN+HT1+HT2+HT+H1+H2+H3'):
"""
Detect hydrogen bonds in beta peptides (and probably other peptides, too)
Inputs:
selection: a selection containing everything,
"""
donors = cmd.get_model('({}) and name {}'.format(selection,
nitrogen_atomnames))
acceptors = cmd.get_model('({}) and name {}'.format(
selection, oxygen_atomnames))
if verbose:
print('Finding hydrogen bonds in selection {}'.format(selection))
print('Donors: {}'.format(len(donors.atom)))
print('Acceptors: {}'.format(len(acceptors.atom)))
for d in donors.atom:
assert isinstance(d, chempy.Atom)
hydrogens = cmd.get_model(
'(neighbor (({}) and index {})) and name {}'.format(
selection, d.index, hydrogen_atomnames))
if verbose:
print('Looking at donor {}, having {} hydrogens'.format(
d.index, len(hydrogens.atom)))
for h in hydrogens.atom:
assert isinstance(h, chempy.Atom)
for a in acceptors.atom:
assert isinstance(a, chempy.Atom)
# check hydrogen-acceptor distance
dist = cmd.get_distance(
'({}) and name {} and index {}'.format(
selection, oxygen_atomnames, a.index),
'({}) and name {} and index {}'.format(
selection, hydrogen_atomnames, h.index))
cmd.unpick()
angle = cmd.get_angle(
'({}) and name {} and index {}'.format(
selection, oxygen_atomnames,
a.index), '({}) and name {} and index {}'.format(
selection, hydrogen_atomnames, h.index),
'({}) and name {} and index {}'.format(
selection, nitrogen_atomnames, d.index))
if verbose:
print('Distance between hydrogen {} and acceptor {}: {}'.
format(h.index, a.index, dist))
print(
'Angle between donor {}, hydrogen {} and acceptor {}: {}'
.format(d.index, h.index, a.index, angle))
if (dist <= float(maxdist)) and (dist >= float(mindist)) and (
angle >= float(anglemin)):
yield d.index, h.index, a.index, dist, angle
def get_hbangles(angles, resmin, resmax, resistep, selection='all', helicize=True):
if helicize:
helicize_beta_peptide(angles, selection)
angles = []
for r, rstep in zip(range(resmin, resmax + 1), itertools.cycle(resistep)):
if rstep == 0: continue
if r<resmin or r+rstep<resmin or r>resmax or r+rstep>resmax: continue
selections = ['({}) and resi {} and name N'.format(selection, r),
'({}) and resi {} and name HN'.format(selection, r),
'({}) and resi {} and name O'.format(selection, r + rstep)]
if any([cmd.count_atoms(sel) == 0 for sel in selections]):
continue
angles.append(cmd.get_angle(*selections))
return angles
def zero_z(selection, ref_atom):
try:
cmd.remove("pseud_ang1")
cmd.remove("pseud_ang2")
except pymol.CmdException:
print("No atoms removed")
cmd.pseudoatom("pseud_ang1", pos=[0, get_pos(ref_atom)[0][1], 0])
cmd.pseudoatom("pseud_ang2",
pos=[get_pos(ref_atom)[0][0],
get_pos(ref_atom)[0][1], 0])
angle = cmd.get_angle(atom1=ref_atom,
atom2="pseud_ang1",
atom3="pseud_ang2")
ang = rotate_sel(selection, "y", angle, ref_atom)
return ang
def find_hbonds(selection_donor_and_hydrogen,
selection_acceptor=None,
dmin: float = 1.,
dmax: float = 2.5,
anglemin: float = 135):
dmin = float(dmin)
dmax = float(dmax)
anglemin = float(anglemin)
selection_hydrogen = '({}) and (e. H)'.format(selection_donor_and_hydrogen)
found_bonds = []
if selection_acceptor is None:
selection_acceptor = selection_donor_and_hydrogen
for acceptor in iterate_indices(
'({}) and (e. N+O)'.format(selection_acceptor)):
print('Trying acceptor idx {}'.format(acceptor))
for hydrogen in iterate_indices(
'({}) and (e. H) and not (neighbor (idx {} and ({})))'.format(
selection_hydrogen, acceptor, selection_acceptor)):
donors = list(
iterate_indices(
'neighbor ((idx {}) and ({})) and not ((idx {}) and ({}))'.
format(hydrogen, selection_hydrogen, acceptor,
selection_acceptor)))
donor = donors[0]
dist = cmd.get_distance(
'(idx {}) and ({})'.format(hydrogen, selection_hydrogen),
'(idx {}) and ({})'.format(acceptor, selection_acceptor))
angle = cmd.get_angle(
'(idx {}) and ({})'.format(donor,
selection_donor_and_hydrogen),
'(idx {}) and ({})'.format(hydrogen, selection_hydrogen),
'(idx {}) and ({})'.format(acceptor, selection_acceptor))
if dist >= dmin and dist <= dmax and angle >= anglemin:
found_bonds.append((donor, hydrogen, acceptor, dist, angle))
for donor, hydrogen, acceptor, dist, angle in found_bonds:
yield (acceptor, hydrogen, dist)
print([translation_vector[0][0],translation_vector[0][1],translation_vector[0][2]])
#translate molecule from mol file to 0,0,0
cmd.translate([translation_vector[0][0],translation_vector[0][1],translation_vector[0][2]],"circ_complex",-1,0)
#get coordinates from ligand and mol file complex
pos_halligand = []
pos_halcomplex = []
cmd.iterate_state(1, 'halligand', 'pos_halligand.append((x,y,z))')
cmd.iterate_state(1, 'halcomplex', 'pos_halcomplex.append((x,y,z))')
pos_halligand = np.array(pos_halligand)
#add pseudoatom on x axis to measure angle for rotation around y axis
cmd.pseudoatom("x-1",pos=[-1,0,0])
#measure angle for molfile rotation
angle = cmd.get_angle(atom1="cicomplex",atom2="halcomplex",atom3="x-1")
#rotate mol file
cmd.rotate("z",180,"circ_complex",0,0,origin=[0,0,0])
#cmd.pseudoatom("e",pos=[-2,0,z_temp])
print(angle)
print(pos_halligand[0][2])
cmd.pseudoatom("z1",pos=[0,0,1])
cmd.pseudoatom("pseudo_ciligand",pos=[pos_ciligand[0][0],pos_ciligand[0][1],pos_ciligand[0][2]])
cmd.pseudoatom("pseudo_c2ligand",pos=[pos_c2ligand[0][0],pos_c2ligand[0][1],pos_c2ligand[0][2]])
cmd.pseudoatom("pseudo_halligand",pos=[pos_halligand[0][0],pos_halligand[0][1],pos_halligand[0][2]])
cmd.select("pseudo_ligand","pseudo_*ligand")
def ens_measure(pk1=None,
pk2=None,
pk3=None,
pk4=None,
name=None,
log=None,
verbose=True):
'''
DESCRIPTION
Statistics from ensemble structure measurements. If:
2 selections give = distance
3 selections give = angle
4 selections give = dihedral angle
USAGE
ens_measure pk1, pk2, pk3, pk4, name, log, verbose
ARGUMENTS
log = name of log file
verbose = prints individual measurements
EXAMPLE
ens_measure atom1, atom2, name = 'measure', log 'ens.log'
'''
print('\nEnsemble measurement', file=log)
if [pk1, pk2, pk3, pk4].count(None) > 2:
print('\nERROR: Please supply at least 2 seletions')
return
number_models = cmd.count_states(pk1)
measurements = []
# distance
if [pk1, pk2, pk3, pk4].count(None) == 2:
print('Distance', file=log)
if name == None: name = 'ens_distance'
# display as object
cmd.distance(name=name, selection1=pk1, selection2=pk2)
# get individual values
for n in range(number_models):
measurements.append(cmd.get_distance(pk1, pk2, n + 1))
assert len(measurements) == number_models
# angle
if [pk1, pk2, pk3, pk4].count(None) == 1:
print('Angle', file=log)
# display as object
if name == None: name = 'ens_angle'
cmd.angle(name=name, selection1=pk1, selection2=pk2, selection3=pk3)
# get individual values
for n in range(number_models):
measurements.append(
cmd.get_angle(atom1=pk1, atom2=pk2, atom3=pk3, state=n + 1))
assert len(measurements) == number_models
# Dihedral angle
if [pk1, pk2, pk3, pk4].count(None) == 0:
print('Dihedral angle', file=log)
# display as object
if name == None: name = 'ens_dihedral'
cmd.dihedral(name=name,
selection1=pk1,
selection2=pk2,
selection3=pk3,
selection4=pk4)
# get individual values
for n in range(number_models):
measurements.append(
cmd.get_dihedral(atom1=pk1,
atom2=pk2,
atom3=pk3,
atom4=pk4,
state=n + 1))
assert len(measurements) == number_models
# print stats
if verbose:
print(' State Value', file=log)
for n, measurement in enumerate(measurements):
print(' %4d %3.3f ' % (n + 1, measurement), file=log)
print('\nMeasurement statistics', file=log)
print_array_stats(array=measurements, log=log)
def ens_measure(pk1 = None,
pk2 = None,
pk3 = None,
pk4 = None,
name = None,
log = None,
verbose = True):
'''
DESCRIPTION
Statistics from ensemble structure measurements. If:
2 selections give = distance
3 selections give = angle
4 selections give = dihedral angle
USAGE
ens_measure pk1, pk2, pk3, pk4, name, log, verbose
ARGUMENTS
log = name of log file
verbose = prints individual measurements
EXAMPLE
ens_measure atom1, atom2, name = 'measure', log 'ens.log'
'''
print >> log, '\nEnsemble measurement'
if [pk1, pk2, pk3, pk4].count(None) > 2:
print '\nERROR: Please supply at least 2 seletions'
return
number_models = cmd.count_states(pk1)
measurements = []
# distance
if [pk1, pk2, pk3, pk4].count(None) == 2:
print >> log, 'Distance'
if name == None: name = 'ens_distance'
# display as object
cmd.distance(name = name,
selection1 = pk1,
selection2 = pk2)
# get individual values
for n in xrange(number_models):
measurements.append( cmd.get_distance(pk1, pk2, n+1) )
assert len(measurements) == number_models
# angle
if [pk1, pk2, pk3, pk4].count(None) == 1:
print >> log, 'Angle'
# display as object
if name == None: name = 'ens_angle'
cmd.angle(name = name,
selection1 = pk1,
selection2 = pk2,
selection3 = pk3)
# get individual values
for n in xrange(number_models):
measurements.append( cmd.get_angle(atom1 = pk1,
atom2 = pk2,
atom3 = pk3,
state = n+1) )
assert len(measurements) == number_models
# Dihedral angle
if [pk1, pk2, pk3, pk4].count(None) == 0:
print >> log, 'Dihedral angle'
# display as object
if name == None: name = 'ens_dihedral'
cmd.dihedral(name = name,
selection1 = pk1,
selection2 = pk2,
selection3 = pk3,
selection4 = pk4)
# get individual values
for n in xrange(number_models):
measurements.append( cmd.get_dihedral(atom1 = pk1,
atom2 = pk2,
atom3 = pk3,
atom4 = pk4,
state = n+1) )
assert len(measurements) == number_models
# print stats
if verbose:
print >> log, ' State Value'
for n, measurement in enumerate(measurements):
print >> log, ' %4d %3.3f '%(n+1, measurement)
print >> log, '\nMeasurement statistics'
print_array_stats(array = measurements,
log = log)
with open(filename, 'r') as f:
lines = f.readlines()
lines = list(filter(filter_func, lines))
ang_pairs.extend(list(map(map_func, lines)))
restraints.extend(list(map(map_func2, lines)))
out_lines = []
for ang_pair, restraint in zip(ang_pairs, restraints):
group1 = "(id %d)" % ang_pair[0]
group2 = "(id %d)" % ang_pair[1]
group3 = "(id %d)" % ang_pair[2]
cmd.angle("%d-%d-%d" % ang_pair, group1, group2, group3)
resns = []
resis = []
atoms = []
cmd.iterate("id %d+%d+%d" % ang_pair, "resns.append(resn)")
cmd.iterate("id %d+%d+%d" % ang_pair, "resis.append(resi)")
cmd.iterate("id %d+%d+%d" % ang_pair, "atoms.append(name)")
angle = cmd.get_angle(group1, group2, group3)
out_lines.append(
"[ %s%s(%s)-%s%s(%s)-%s%s(%s) ~ %.2f degree (%s, %s, %s) ]\n" %
((resns[0], resis[0], atoms[0], resns[1], resis[1], atoms[1], resns[2],
resis[2], atoms[2], angle) + restraint))
out_lines.append("%d %d %d\n" % ang_pair)
# write dis_pairs to distance_pairs.ndx for analysis
with open("angle_out.ndx", 'w') as f:
for line in out_lines:
f.write(line)
print(line)