def run(self):
# self.states.add(sites_cart=self.moving_h.atoms().extract_xyz())
phi_psi_atoms = utils.get_phi_psi_atoms(self.moving_h)
# here we can start a ccd cycle
self.n_iter = 0
rmsd_good = 1000
previous_rmsd = 1000
self.early_exit = False
while (rmsd_good > self.needed_rmsd
and self.n_iter <= self.max_number_of_iterations
and not self.early_exit):
# print_rama_stats(phi_psi_atoms, r)
# for phi_psi_pair in phi_psi_atoms[:-1]:
# check rama again separately before the cycle
# list_rama_outliers(phi_psi_atoms, r)
for phi_psi_pair, rama_key in phi_psi_atoms:
before_rama_score = utils.get_rama_score(phi_psi_pair,
self.r,
rama_key,
round_coords=True)
rama_score = before_rama_score
# print "rama score:", rama_score, "->",
for i, atoms in enumerate(phi_psi_pair):
# current phi-psi angles:
# find the optimal angle
ccd_angle = self._find_angle(atoms[1].xyz, atoms[2].xyz)
# print "phi_psi_angles", phi_psi_angles
# rama_score = r.evaluate("general", phi_psi_angles)
# print "rama_score", rama_score
angle_modified = self.modify_angle_procedure(ccd_angle)
phi_psi_angles = utils.get_pair_angles(phi_psi_pair)
before_rotation_rama_score = utils.get_rama_score(
phi_psi_pair, self.r, rama_key, round_coords=True)
if (ramalyze.evalScore(
rama_key,
before_rotation_rama_score) == RAMALYZE_OUTLIER):
# or ramalyze.evalScore(rama_key, before_rotation_rama_score) == RAMALYZE_ALLOWED):
# assert i == 0
if i != 0:
# this is a error, we should spot rama outliers on the first angle
print("i", i)
print(pair_info(phi_psi_pair))
print("rama_key", rama_key)
print("before_rotation_rama_score",
before_rotation_rama_score,
end=' ')
print(
ramalyze.evalScore(rama_key,
before_rotation_rama_score))
break
# correct it to the nearest non-outlier region
target_phi_psi = utils.find_nearest_non_outlier_region(
phi_psi_pair, self.r, rama_key)
# print "For outlier:", phi_psi_angles, target_phi_psi
# here we want to correct outlier regardless the target function
# outcome and proceed to the next phi-psi pair
now_psi_angle0 = utils.get_dihedral_angle(
phi_psi_pair[1])
utils.rotate_atoms_around_bond(
self.moving_h,
atoms[1],
atoms[2],
angle=-phi_psi_angles[0] + target_phi_psi[0])
# now psi angle
now_psi_angle = utils.get_dihedral_angle(
phi_psi_pair[1])
# print "psi angles:", now_psi_angle0, now_psi_angle
angles_ok = (approx_equal(
now_psi_angle0 - now_psi_angle, 0) or approx_equal(
now_psi_angle0 - now_psi_angle, 360)
or approx_equal(
now_psi_angle0 - now_psi_angle, -360))
assert angles_ok
# approx_equal(now_psi_angle0, now_psi_angle)
# assert now_psi_angle0 == now_psi_angle
utils.rotate_atoms_around_bond(self.moving_h,
atoms[2],
atoms[3],
angle=-now_psi_angle +
target_phi_psi[1])
approx_equal(utils.get_dihedral_angle(phi_psi_pair[0]),
target_phi_psi[0])
approx_equal(utils.get_dihedral_angle(phi_psi_pair[1]),
target_phi_psi[1])
resulting_rama_ev = utils.rama_evaluate(
phi_psi_pair, self.r, rama_key)
assert resulting_rama_ev == RAMALYZE_FAVORED, resulting_rama_ev
break # we are done with this phi_psi_pair
# rotate the whole thing around
utils.rotate_atoms_around_bond(self.moving_h,
atoms[1],
atoms[2],
angle=angle_modified)
after_rotation_rama_score = utils.get_rama_score(
phi_psi_pair, self.r, rama_key, round_coords=True)
# print "before/after rotation rama:", before_rotation_rama_score, after_rotation_rama_score
# if before_rotation_rama_score > after_rotation_rama_score:
if ramalyze.evalScore(
rama_key,
after_rotation_rama_score) == RAMALYZE_OUTLIER:
# rotate back!!! / not always
# print " rotate back"
if True: # always
utils.rotate_atoms_around_bond(
self.moving_h,
atoms[1],
atoms[2],
angle=-angle_modified)
s = utils.get_rama_score(phi_psi_pair,
self.r,
rama_key,
round_coords=True)
assert utils.rama_score_evaluate(rama_key,
s) != RAMALYZE_OUTLIER, s
# new rama score:
after_rama_score = utils.get_rama_score(
phi_psi_pair, self.r, rama_key)
if after_rama_score + 1e-7 < before_rama_score:
pass
# print "before, after", before_rama_score, after_rama_score
# STOP()
rmsd_good = utils.get_rmsd(self.fixed_ref_atoms, [
self.moving_h.atoms()[x].xyz
for x in self.moving_ref_atoms_iseqs
])
self.resulting_rmsd = rmsd_good
# print "n_iter, rmsd:", n_iter, rmsd_good,
# print get_main_chain_rmsd(moving_h, original_h)
# self.states.add(sites_cart=self.moving_h.atoms().extract_xyz())
# if n_iter % 100 == 0:
# moving_h.write_pdb_file(file_name="int_%d.pdb" % n_iter)
self.n_iter += 1
self.early_exit = previous_rmsd - rmsd_good < self.convergence_diff
previous_rmsd = rmsd_good
def run(self):
# self.states.add(sites_cart=self.moving_h.atoms().extract_xyz())
phi_psi_atoms = utils.get_phi_psi_atoms(self.moving_h)
# here we can start a ccd cycle
self.n_iter = 0
rmsd_good = 1000
previous_rmsd = 1000
self.early_exit = False
while (rmsd_good > self.needed_rmsd and
self.n_iter <= self.max_number_of_iterations and not self.early_exit):
# print_rama_stats(phi_psi_atoms, r)
# for phi_psi_pair in phi_psi_atoms[:-1]:
# check rama again separately before the cycle
# list_rama_outliers(phi_psi_atoms, r)
for phi_psi_pair, rama_key in phi_psi_atoms:
before_rama_score = utils.get_rama_score(phi_psi_pair, self.r, rama_key, round_coords=True)
rama_score = before_rama_score
# print "rama score:", rama_score, "->",
for i, atoms in enumerate(phi_psi_pair):
# current phi-psi angles:
# find the optimal angle
ccd_angle = self._find_angle(atoms[1].xyz, atoms[2].xyz)
# print "phi_psi_angles", phi_psi_angles
# rama_score = r.evaluate("general", phi_psi_angles)
# print "rama_score", rama_score
angle_modified = self.modify_angle_procedure(ccd_angle)
phi_psi_angles = utils.get_pair_angles(phi_psi_pair)
before_rotation_rama_score = utils.get_rama_score(phi_psi_pair, self.r, rama_key, round_coords=True)
if (ramalyze.evalScore(rama_key, before_rotation_rama_score) == RAMALYZE_OUTLIER):
# or ramalyze.evalScore(rama_key, before_rotation_rama_score) == RAMALYZE_ALLOWED):
# assert i == 0
if i != 0:
# this is a error, we should spot rama outliers on the first angle
print "i", i
print pair_info(phi_psi_pair)
print "rama_key", rama_key
print "before_rotation_rama_score", before_rotation_rama_score,
print ramalyze.evalScore(rama_key, before_rotation_rama_score)
break
# correct it to the nearest non-outlier region
target_phi_psi = utils.find_nearest_non_outlier_region(phi_psi_pair, self.r, rama_key)
# print "For outlier:", phi_psi_angles, target_phi_psi
# here we want to correct outlier regardless the target function
# outcome and proceed to the next phi-psi pair
now_psi_angle0 = utils.get_dihedral_angle(phi_psi_pair[1])
utils.rotate_atoms_around_bond(self.moving_h, atoms[1], atoms[2],
angle=-phi_psi_angles[0]+target_phi_psi[0])
# now psi angle
now_psi_angle = utils.get_dihedral_angle(phi_psi_pair[1])
# print "psi angles:", now_psi_angle0, now_psi_angle
angles_ok = (approx_equal(now_psi_angle0-now_psi_angle, 0) or
approx_equal(now_psi_angle0-now_psi_angle, 360) or
approx_equal(now_psi_angle0-now_psi_angle, -360))
assert angles_ok
# approx_equal(now_psi_angle0, now_psi_angle)
# assert now_psi_angle0 == now_psi_angle
utils.rotate_atoms_around_bond(self.moving_h, atoms[2], atoms[3],
angle=-now_psi_angle+target_phi_psi[1])
approx_equal(utils.get_dihedral_angle(phi_psi_pair[0]), target_phi_psi[0])
approx_equal(utils.get_dihedral_angle(phi_psi_pair[1]), target_phi_psi[1])
resulting_rama_ev = utils.rama_evaluate(phi_psi_pair, self.r, rama_key)
assert resulting_rama_ev == RAMALYZE_FAVORED, resulting_rama_ev
break # we are done with this phi_psi_pair
# rotate the whole thing around
utils.rotate_atoms_around_bond(self.moving_h, atoms[1], atoms[2],
angle=angle_modified)
after_rotation_rama_score = utils.get_rama_score(phi_psi_pair, self.r, rama_key, round_coords=True)
# print "before/after rotation rama:", before_rotation_rama_score, after_rotation_rama_score
# if before_rotation_rama_score > after_rotation_rama_score:
if ramalyze.evalScore(rama_key, after_rotation_rama_score) == RAMALYZE_OUTLIER:
# rotate back!!! / not always
# print " rotate back"
if True: # always
utils.rotate_atoms_around_bond(self.moving_h, atoms[1], atoms[2],
angle=-angle_modified)
s = utils.get_rama_score(phi_psi_pair, self.r, rama_key,round_coords=True)
assert utils.rama_score_evaluate(rama_key, s) != RAMALYZE_OUTLIER, s
# new rama score:
after_rama_score = utils.get_rama_score(phi_psi_pair, self.r, rama_key)
if after_rama_score + 1e-7 < before_rama_score:
pass
# print "before, after", before_rama_score, after_rama_score
# STOP()
rmsd_good = utils.get_rmsd(
self.fixed_ref_atoms,
[self.moving_h.atoms()[x].xyz for x in self.moving_ref_atoms_iseqs])
self.resulting_rmsd = rmsd_good
# print "n_iter, rmsd:", n_iter, rmsd_good,
# print get_main_chain_rmsd(moving_h, original_h)
# self.states.add(sites_cart=self.moving_h.atoms().extract_xyz())
# if n_iter % 100 == 0:
# moving_h.write_pdb_file(file_name="int_%d.pdb" % n_iter)
self.n_iter += 1
self.early_exit = previous_rmsd - rmsd_good < self.convergence_diff
previous_rmsd = rmsd_good
def run(self,
direction_forward=True,
save_states=False,
avoid_allowed_region=False):
if save_states:
self.states = mmtbx.utils.states(pdb_hierarchy=self.moving_h)
self.states.add(sites_cart=self.moving_h.atoms().extract_xyz())
phi_psi_atoms = utils.get_phi_psi_atoms(self.moving_h)
if not direction_forward:
phi_psi_atoms.reverse()
# here we can start a ccd cycle
self.n_iter = 0
rmsd_good = 1000
previous_rmsd = 1000
self.early_exit = False
# self.moving_h.write_pdb_file(file_name="start_ccd.pdb")
while (rmsd_good > self.needed_rmsd
and self.n_iter <= self.max_number_of_iterations
and not self.early_exit):
# print_rama_stats(phi_psi_atoms, r)
# for phi_psi_pair in phi_psi_atoms[:-1]:
# check rama again separately before the cycle
# list_rama_outliers(phi_psi_atoms, r)
for phi_psi_pair, rama_key in phi_psi_atoms:
before_rama_score = utils.get_rama_score(phi_psi_pair,
self.r,
rama_key,
round_coords=True)
rama_score = before_rama_score
# print "rama score:", rama_score, "->",
for i, atoms in enumerate(phi_psi_pair):
# current phi-psi angles:
# find the optimal angle
if atoms is None:
continue
if direction_forward:
ccd_angle = self._find_angle(atoms[1].xyz,
atoms[2].xyz)
else:
ccd_angle = self._find_angle(atoms[2].xyz,
atoms[1].xyz)
# print "phi_psi_angles", phi_psi_angles
# rama_score = r.evaluate("general", phi_psi_angles)
# print "rama_score", rama_score
angle_modified = self._modify_angle(ccd_angle)
# angle_modified = ccd_angle
# print (" ccd_angle", ccd_angle, angle_modified)
# angle_modified = - angle_modified
phi_psi_angles = utils.get_pair_angles(phi_psi_pair)
# print "phi_psi_angles", phi_psi_angles
before_rotation_rama_score = utils.get_rama_score(
phi_psi_pair, self.r, rama_key, round_coords=True)
if (ramalyze.evalScore(rama_key,
before_rotation_rama_score)
== RAMALYZE_OUTLIER
or (avoid_allowed_region and ramalyze.evalScore(
rama_key, before_rotation_rama_score)
== RAMALYZE_ALLOWED)):
# assert i == 0
if i != 0:
# this is a error, we should spot rama outliers on the first angle
print("i", i)
print(pair_info(phi_psi_pair))
print("rama_key", rama_key)
print("before_rotation_rama_score",
before_rotation_rama_score,
end=' ')
print(
ramalyze.evalScore(rama_key,
before_rotation_rama_score))
break
# correct it to the nearest non-outlier region
target_phi_psi = utils.find_nearest_non_outlier_region(
phi_psi_pair, self.r, rama_key)
# print "For outlier:", phi_psi_angles, target_phi_psi
# here we want to correct outlier regardless the target function
# outcome and proceed to the next phi-psi pair
now_psi_angle0 = utils.get_dihedral_angle(
phi_psi_pair[1])
utils.rotate_atoms_around_bond(
self.moving_h,
atoms[1],
atoms[2],
angle=-phi_psi_angles[0] + target_phi_psi[0],
direction_forward=direction_forward)
# now psi angle
now_psi_angle = utils.get_dihedral_angle(
phi_psi_pair[1])
# print "psi angles:", now_psi_angle0, now_psi_angle
angles_ok = (
approx_equal(now_psi_angle0 - now_psi_angle,
0,
eps=1e-4,
out=null_out())
or approx_equal(now_psi_angle0 - now_psi_angle,
360,
eps=1e-4,
out=null_out())
or approx_equal(now_psi_angle0 - now_psi_angle,
-360,
eps=1e-4,
out=null_out()))
if not angles_ok:
approx_equal(now_psi_angle0 - now_psi_angle,
0,
eps=1e-4)
approx_equal(now_psi_angle0 - now_psi_angle,
360,
eps=1e-4)
approx_equal(now_psi_angle0 - now_psi_angle,
-360,
eps=1e-4)
assert angles_ok
# approx_equal(now_psi_angle0, now_psi_angle)
# assert now_psi_angle0 == now_psi_angle
utils.rotate_atoms_around_bond(
self.moving_h,
atoms[2],
atoms[3],
angle=-now_psi_angle + target_phi_psi[1],
direction_forward=direction_forward)
# approx_equal(utils.get_dihedral_angle(phi_psi_pair[0]), target_phi_psi[0])
# approx_equal(utils.get_dihedral_angle(phi_psi_pair[1]), target_phi_psi[1])
resulting_rama_ev = utils.rama_evaluate(
phi_psi_pair, self.r, rama_key)
# print "evaluation:", resulting_rama_ev, RAMALYZE_FAVORED
assert resulting_rama_ev == RAMALYZE_FAVORED, resulting_rama_ev
break # we are done with this phi_psi_pair
# rotate the whole thing around
utils.rotate_atoms_around_bond(
self.moving_h,
atoms[1],
atoms[2],
angle=angle_modified,
direction_forward=direction_forward)
after_rotation_rama_score = utils.get_rama_score(
phi_psi_pair, self.r, rama_key, round_coords=True)
# print "before/after rotation rama:", before_rotation_rama_score, after_rotation_rama_score
# if before_rotation_rama_score > after_rotation_rama_score:
eval_score_after_rotation = ramalyze.evalScore(
rama_key, after_rotation_rama_score)
if eval_score_after_rotation == RAMALYZE_OUTLIER or \
eval_score_after_rotation == RAMALYZE_ALLOWED:
# rotate back!!! / not always
# print " rotate back"
if True: # always
utils.rotate_atoms_around_bond(
self.moving_h,
atoms[1],
atoms[2],
angle=-angle_modified,
direction_forward=direction_forward)
s = utils.get_rama_score(phi_psi_pair,
self.r,
rama_key,
round_coords=True)
assert utils.rama_score_evaluate(rama_key,
s) != RAMALYZE_OUTLIER, s
if avoid_allowed_region:
assert utils.rama_score_evaluate(
rama_key, s) != RAMALYZE_ALLOWED, "%s, %s" % (
s, after_rotation_rama_score)
# new rama score:
after_rama_score = utils.get_rama_score(
phi_psi_pair, self.r, rama_key)
if after_rama_score + 1e-7 < before_rama_score:
pass
# print "before, after", before_rama_score, after_rama_score
# STOP()
rmsd_good = utils.get_rmsd_xyz_fixed(self.fixed_ref_atoms, [
self.moving_h.atoms()[x] for x in self.moving_ref_atoms_iseqs
])
self.resulting_rmsd = rmsd_good
# print "n_iter, rmsd:", self.n_iter, rmsd_good
# print get_main_chain_rmsd(moving_h, original_h)
if save_states:
self.states.add(sites_cart=self.moving_h.atoms().extract_xyz())
# if n_iter % 100 == 0:
# moving_h.write_pdb_file(file_name="int_%d.pdb" % n_iter)
self.n_iter += 1
self.early_exit = abs(previous_rmsd -
rmsd_good) < self.convergence_diff
# if self.early_exit:
# print " Early exit:", self.early_exit, previous_rmsd - rmsd_good
previous_rmsd = rmsd_good