def _add_chiral(i_seqs, geometry_proxy_registries, value, esd, both_signs=False):
proxy = geometry_restraints.chirality_proxy(
i_seqs=i_seqs,
volume_ideal=value,
both_signs=both_signs,
weight=1/esd**2,
)
geometry_proxy_registries.chirality.add_if_not_duplicated(proxy=proxy)
def _add_chiral(i_seqs, geometry_proxy_registries, value, esd, both_signs=False):
proxy = geometry_restraints.chirality_proxy(
i_seqs=i_seqs,
volume_ideal=value,
both_signs=both_signs,
weight=1/esd**2,
)
geometry_proxy_registries.chirality.add_if_not_duplicated(proxy=proxy)
def _apply_link_using_proxies(
link,
atom_group1,
atom_group2,
bond_params_table,
bond_asu_table,
geometry_proxy_registries,
# distance,
rt_mx_ji,
origin_id=None,
):
assert origin_id
######################################
def _get_restraint_i_seqs(
atom_group1,
atom_group2,
restraint,
):
i_seqs = []
keys = restraint.cif_keywords()
if "value_dist" in keys:
attrs = [
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
]
elif "period" in keys:
attrs = [
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
"atom_3_comp_id",
"atom_id_3",
"atom_4_comp_id",
"atom_id_4",
]
elif "value_angle" in keys:
attrs = [
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
"atom_3_comp_id",
"atom_id_3",
]
elif "volume_sign" in keys:
attrs = [
"atom_centre_comp_id",
"atom_id_centre",
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
"atom_3_comp_id",
"atom_id_3",
]
elif "plane_id" in keys:
attrs = [
"atom_comp_id",
"atom_id",
]
else:
assert 0
for i, attr in enumerate(attrs):
if i % 2:
# name
name = getattr(restraint, attr)
for atom in atoms:
# uses names to confirm link
if atom.name.strip() == name.strip():
i_seqs.append(atom.i_seq)
break
else:
# name not found, could be hydrogen or ...
return None
else:
# atoms
if getattr(restraint, attr) == 1:
atoms = atom_group1.atoms()
else:
atoms = atom_group2.atoms()
return i_seqs
###############
def _check_i_seqs(atom_group1, atom_group2, i_seqs):
atoms = []
for i_seq in i_seqs:
for atom in list(atom_group1.atoms()) + list(atom_group2.atoms()):
if atom.i_seq == i_seq:
atoms.append(atom)
break
d2 = linking_utils.get_distance2(*atoms) # XXXX needs to be sym aware
if d2 > 9: return False
return True
#############
assert link
count = 0
#
bond_i_seqs = []
for bond in link.bond_list:
i_seqs = _get_restraint_i_seqs(
atom_group1,
atom_group2,
bond,
)
if i_seqs is None: continue
if not _check_i_seqs(atom_group1, atom_group2,
i_seqs): # check distances
tmp = atom_group2
atom_group2 = atom_group1
atom_group1 = tmp
i_seqs = _get_restraint_i_seqs(
atom_group1,
atom_group2,
bond,
)
if i_seqs is None: continue
value = "value_dist"
assert origin_id
proxy = geometry_restraints.bond_simple_proxy(
i_seqs=i_seqs,
distance_ideal=getattr(bond, value),
weight=1 / bond.value_dist_esd**2,
origin_id=origin_id,
)
bond_params_table.update(i_seq=i_seqs[0],
j_seq=i_seqs[1],
params=proxy)
#if rt_mx_ji is None: continue
bond_asu_table.add_pair(
i_seq=i_seqs[0],
j_seq=i_seqs[1],
rt_mx_ji=rt_mx_ji,
)
count += 1
bond_i_seqs.append(i_seqs)
#
for angle in link.angle_list:
i_seqs = _get_restraint_i_seqs(
atom_group1,
atom_group2,
angle,
)
if i_seqs is None: continue
proxy = geometry_restraints.angle_proxy(
i_seqs=i_seqs,
angle_ideal=angle.value_angle,
weight=1 / angle.value_angle_esd**2,
origin_id=origin_id,
)
geometry_proxy_registries.angle.add_if_not_duplicated(proxy=proxy)
#
for tor in link.tor_list:
i_seqs = _get_restraint_i_seqs(
atom_group1,
atom_group2,
tor,
)
if i_seqs is None: continue
proxy = geometry_restraints.dihedral_proxy(
i_seqs=i_seqs,
angle_ideal=tor.value_angle,
weight=1 / tor.value_angle_esd**2,
periodicity=tor.period,
origin_id=origin_id,
)
geometry_proxy_registries.dihedral.add_if_not_duplicated(proxy=proxy)
#
for chir in link.chir_list:
i_seqs = _get_restraint_i_seqs(
atom_group1,
atom_group2,
chir,
)
if i_seqs is None: continue
volume_ideal = 2.4
if chir.volume_sign[:4].lower() == "nega":
volume_ideal = -2.4
elif chir.volume_sign[:4].lower() == "zero":
volume_ideal = 0.
both_signs = False
if chir.volume_sign == 'both': both_signs = True
proxy = geometry_restraints.chirality_proxy(
i_seqs=i_seqs,
volume_ideal=volume_ideal,
both_signs=both_signs,
weight=25.,
origin_id=origin_id,
)
geometry_proxy_registries.chirality.add_if_not_duplicated(proxy=proxy)
#
planes = {}
weights = {}
for plane in link.plane_list:
i_seqs = _get_restraint_i_seqs(
atom_group1,
atom_group2,
plane,
)
if i_seqs is None: continue
planes.setdefault(plane.plane_id, [])
planes[plane.plane_id] += i_seqs
weights.setdefault(plane.plane_id, [])
weights[plane.plane_id].append(1 / plane.dist_esd**2)
if planes:
for plane_id in planes:
if len(planes[plane_id]) < 4: continue
proxy = geometry_restraints.planarity_proxy(
i_seqs=planes[plane_id],
weights=weights[plane_id],
origin_id=origin_id,
)
geometry_proxy_registries.planarity.add_if_not_duplicated(
proxy=proxy)
return count, bond_i_seqs
def _apply_link_using_proxies(link,
atom_group1,
atom_group2,
bond_params_table,
bond_asu_table,
geometry_proxy_registries,
# distance,
rt_mx_ji,
):
######################################
def _get_restraint_i_seqs(atom_group1,
atom_group2,
restraint,
):
i_seqs = []
keys = restraint.cif_keywords()
if "value_dist" in keys:
attrs = [
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
]
elif "period" in keys:
attrs = [
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
"atom_3_comp_id",
"atom_id_3",
"atom_4_comp_id",
"atom_id_4",
]
elif "value_angle" in keys:
attrs = [
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
"atom_3_comp_id",
"atom_id_3",
]
elif "volume_sign" in keys:
attrs = [
"atom_centre_comp_id",
"atom_id_centre",
"atom_1_comp_id",
"atom_id_1",
"atom_2_comp_id",
"atom_id_2",
"atom_3_comp_id",
"atom_id_3",
]
elif "plane_id" in keys:
attrs = [
"atom_comp_id",
"atom_id",
]
else:
assert 0
for i, attr in enumerate(attrs):
if i%2:
# name
name = getattr(restraint, attr)
for atom in atoms:
# uses names to confirm link
if atom.name.strip()==name.strip():
i_seqs.append(atom.i_seq)
break
else:
# name not found, could be hydrogen or ...
return None
else:
# atoms
if getattr(restraint, attr)==1:
atoms = atom_group1.atoms()
else:
atoms = atom_group2.atoms()
return i_seqs
###############
def _check_i_seqs(atom_group1, atom_group2, i_seqs):
atoms = []
for i_seq in i_seqs:
for atom in list(atom_group1.atoms())+list(atom_group2.atoms()):
if atom.i_seq==i_seq:
atoms.append(atom)
break
d2 = linking_utils.get_distance2(*atoms) # XXXX needs to be sym aware
if d2>9: return False
return True
#############
assert link
count = 0
#
bond_i_seqs = []
for bond in link.bond_list:
i_seqs = _get_restraint_i_seqs(atom_group1,
atom_group2,
bond,
)
if i_seqs is None: continue
if not _check_i_seqs(atom_group1, atom_group2, i_seqs): # check distances
tmp = atom_group2
atom_group2 = atom_group1
atom_group1 = tmp
i_seqs = _get_restraint_i_seqs(atom_group1,
atom_group2,
bond,
)
if i_seqs is None: continue
value = "value_dist"
proxy = geometry_restraints.bond_simple_proxy(
i_seqs=i_seqs,
distance_ideal=getattr(bond, value),
weight=1/bond.value_dist_esd**2)
bond_params_table.update(i_seq=i_seqs[0],
j_seq=i_seqs[1],
params=proxy)
#if rt_mx_ji is None: continue
bond_asu_table.add_pair(
i_seq=i_seqs[0],
j_seq=i_seqs[1],
rt_mx_ji=rt_mx_ji,
)
count+=1
bond_i_seqs.append(i_seqs)
#
for angle in link.angle_list:
i_seqs = _get_restraint_i_seqs(atom_group1,
atom_group2,
angle,
)
if i_seqs is None: continue
proxy = geometry_restraints.angle_proxy(
i_seqs=i_seqs,
angle_ideal=angle.value_angle,
weight=1/angle.value_angle_esd**2)
geometry_proxy_registries.angle.add_if_not_duplicated(proxy=proxy)
#
for tor in link.tor_list:
i_seqs = _get_restraint_i_seqs(atom_group1,
atom_group2,
tor,
)
if i_seqs is None: continue
proxy = geometry_restraints.dihedral_proxy(
i_seqs=i_seqs,
angle_ideal=tor.value_angle,
weight=1/tor.value_angle_esd**2,
periodicity=tor.period,
)
geometry_proxy_registries.dihedral.add_if_not_duplicated(proxy=proxy)
#
for chir in link.chir_list:
i_seqs = _get_restraint_i_seqs(atom_group1,
atom_group2,
chir,
)
if i_seqs is None: continue
volume_ideal = 2.4
if chir.volume_sign[:4].lower()=="nega":
volume_ideal = -2.4
elif chir.volume_sign[:4].lower()=="zero":
volume_ideal = 0.
proxy = geometry_restraints.chirality_proxy(
i_seqs=i_seqs,
volume_ideal=volume_ideal,
both_signs=False,
weight=25.,
)
geometry_proxy_registries.chirality.add_if_not_duplicated(proxy=proxy)
#
planes = {}
weights = {}
for plane in link.plane_list:
i_seqs = _get_restraint_i_seqs(atom_group1,
atom_group2,
plane,
)
if i_seqs is None: continue
planes.setdefault(plane.plane_id, [])
planes[plane.plane_id]+=i_seqs
weights.setdefault(plane.plane_id, [])
weights[plane.plane_id].append(1/plane.dist_esd**2)
if planes:
for plane_id in planes:
if len(planes[plane_id])<4: continue
proxy = geometry_restraints.planarity_proxy(
i_seqs=planes[plane_id],
weights=weights[plane_id],
)
geometry_proxy_registries.planarity.add_if_not_duplicated(proxy=proxy)
return count, bond_i_seqs
def exercise_geometry_restraints_as_cif():
quartz = xray.structure(crystal_symmetry=crystal.symmetry(
(5.01, 5.01, 5.47, 90, 90, 120), "P6222"),
scatterers=flex.xray_scatterer([
xray.scatterer("Si", (1 / 2., 1 / 2., 1 / 3.)),
xray.scatterer("O", (0.197, -0.197, 0.83333))
]))
bond_proxies = geometry_restraints.shared_bond_simple_proxy((
geometry_restraints.bond_simple_proxy(
i_seqs=[0, 1],
rt_mx_ji=sgtbx.rt_mx("x-y,x,z-2/3"),
distance_ideal=1.6,
weight=3.2),
geometry_restraints.bond_simple_proxy(i_seqs=[0, 1],
distance_ideal=1.7,
weight=1.8),
))
dihedral_proxies = geometry_restraints.shared_dihedral_proxy((
geometry_restraints.dihedral_proxy(
i_seqs=[1, 0, 1, 0],
sym_ops=(sgtbx.rt_mx("1+y,1-x+y, z-1/3"), sgtbx.rt_mx(),
sgtbx.rt_mx("x-y,x,z-2/3"), sgtbx.rt_mx("1-x,y-x,1/3-z")),
angle_ideal=-30,
weight=2),
geometry_restraints.dihedral_proxy(
i_seqs=[1, 0, 1, 0],
sym_ops=(sgtbx.rt_mx("1+y,1-x+y, z-1/3"), sgtbx.rt_mx(),
sgtbx.rt_mx("-y,x-y,z-1/3"), sgtbx.rt_mx("x-y,x,1/3+z")),
angle_ideal=90,
weight=3),
))
chirality_proxies = geometry_restraints.shared_chirality_proxy((
geometry_restraints.chirality_proxy(
i_seqs=[1, 0, 1, 0],
sym_ops=(sgtbx.rt_mx("1+y,1-x+y, z-1/3"), sgtbx.rt_mx(),
sgtbx.rt_mx("x-y,x,z-2/3"), sgtbx.rt_mx("1-x,y-x,1/3-z")),
volume_ideal=1.2,
both_signs=False,
weight=2),
geometry_restraints.chirality_proxy(
i_seqs=[1, 0, 1, 0],
sym_ops=(sgtbx.rt_mx("1+y,1-x+y, z-1/3"), sgtbx.rt_mx(),
sgtbx.rt_mx("x-y,x,z-2/3"), sgtbx.rt_mx("1-x,y-x,1/3-z")),
volume_ideal=1.2,
both_signs=True,
weight=2),
))
angle_proxies = geometry_restraints.shared_angle_proxy((
geometry_restraints.angle_proxy(i_seqs=[1, 0, 1],
sym_ops=(sgtbx.rt_mx("x-y,x,z-2/3"),
sgtbx.rt_mx(),
sgtbx.rt_mx("-y,x-y,z-1/3")),
angle_ideal=103,
weight=2),
geometry_restraints.angle_proxy(
i_seqs=[1, 0, 1],
sym_ops=(sgtbx.rt_mx("y+1,-x+y+1,z-1/3"), sgtbx.rt_mx(),
sgtbx.rt_mx("-y,x-y,z-1/3")),
angle_ideal=110,
weight=5),
geometry_restraints.angle_proxy(i_seqs=[0, 1, 0],
sym_ops=(sgtbx.rt_mx("y,-x+y,z+2/3"),
sgtbx.rt_mx(),
sgtbx.rt_mx("-x+y,-x,z+1/3")),
angle_ideal=150,
weight=5),
))
bond_similarity_proxies = geometry_restraints.shared_bond_similarity_proxy(
(geometry_restraints.bond_similarity_proxy(
i_seqs=[(0, 1), (0, 1), (0, 1)],
sym_ops=(sgtbx.rt_mx("x-y,x,z-2/3"), sgtbx.rt_mx("-y,x-y,z-1/3"),
sgtbx.rt_mx("y+1,-x+y+1,z-1/3")),
weights=(1, 1, 1)), ))
cif_block = iotbx.cif.model.block()
iotbx.cif.restraints.add_to_cif_block(
cif_block,
quartz,
bond_proxies=bond_proxies,
angle_proxies=angle_proxies,
dihedral_proxies=dihedral_proxies,
chirality_proxies=chirality_proxies,
bond_similarity_proxies=bond_similarity_proxies)
s = StringIO()
cif_block.show(out=s)
assert not show_diff(
s.getvalue(), """\
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Si O 2_554 1.6000 0.5590 -0.0160
Si O 1 1.7000 0.7454 -2.3838
loop_
_restr_angle_atom_site_label_1
_restr_angle_atom_site_label_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_1
_restr_angle_site_symmetry_2
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
_restr_angle_diff
O Si O 2_554 1 4_554 103.0000 0.7071 1.6926
O Si O 3_664 1 4_554 110.0000 0.4472 -1.3127
Si O Si 3 1 5 150.0000 0.4472 3.0700
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_atom_site_label_2
_restr_torsion_atom_site_label_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_1
_restr_torsion_site_symmetry_2
_restr_torsion_site_symmetry_3
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
_restr_torsion_diff
O Si O Si 3_664 1 2_554 7_655 -30.0000 0.7071 6.9078
O Si O Si 3_664 1 4_554 2 90.0000 0.5774 11.7036
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
O Si O Si 3_664 1 2_554 7_655 1.2000 0.7071 2.4415
O Si O Si 3_664 1 2_554 7_655 1.2000 0.7071 -0.0415
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 1.0000 1.6160 0.0000 0.0000
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Si O 2_554 1
Si O 4_554 1
Si O 3_664 1
""")
