def __init__(self, *args, **kwds):
super(restrained_crystal_structure_builder,
self).__init__(*args, **kwds)
geom = geometry_restraints
adp = adp_restraints
self._proxies = {}
self._proxies = {
'bond':
geometry_restraints.shared_bond_simple_proxy(),
'angle':
geometry_restraints.shared_angle_proxy(),
'dihedral':
geometry_restraints.shared_dihedral_proxy(),
'planarity':
geometry_restraints.shared_planarity_proxy(),
'chirality':
geometry_restraints.shared_chirality_proxy(),
'bond_similarity':
geometry_restraints.shared_bond_similarity_proxy(),
'adp_similarity':
adp_restraints.shared_adp_similarity_proxy(),
'rigid_bond':
adp_restraints.shared_rigid_bond_proxy(),
'isotropic_adp':
adp_restraints.shared_isotropic_adp_proxy(),
'fixed_u_eq_adp':
adp_restraints.shared_fixed_u_eq_adp_proxy(),
'adp_u_eq_similarity':
adp_restraints.shared_adp_u_eq_similarity_proxy(),
'adp_volume_similarity':
adp_restraints.shared_adp_volume_similarity_proxy(),
}
def __init__(self, *args, **kwds):
super(restrained_crystal_structure_builder, self).__init__(*args, **kwds)
geom = geometry_restraints
adp = adp_restraints
self._proxies = {}
self._proxies = {
'bond': geometry_restraints.shared_bond_simple_proxy(),
'angle': geometry_restraints.shared_angle_proxy(),
'dihedral': geometry_restraints.shared_dihedral_proxy(),
'planarity': geometry_restraints.shared_planarity_proxy(),
'chirality': geometry_restraints.shared_chirality_proxy(),
'bond_similarity': geometry_restraints.shared_bond_similarity_proxy(),
'adp_similarity': adp_restraints.shared_adp_similarity_proxy(),
'rigid_bond': adp_restraints.shared_rigid_bond_proxy(),
'isotropic_adp': adp_restraints.shared_isotropic_adp_proxy(),
'fixed_u_eq_adp': adp_restraints.shared_fixed_u_eq_adp_proxy(),
'adp_u_eq_similarity': adp_restraints.shared_adp_u_eq_similarity_proxy(),
'adp_volume_similarity': adp_restraints.shared_adp_volume_similarity_proxy(),
}
def run(structure_file_path):
xs = xray.structure.from_shelx(filename=structure_file_path,
strictly_shelxl=False)
asu_mappings = xs.asu_mappings(buffer_thickness=2)
bond_table = crystal.pair_asu_table(asu_mappings)
bond_table.add_covalent_pairs(xs.scattering_types())
pair_sym_table = bond_table.extract_pair_sym_table()
rigid_bonds = adp_restraints.shared_rigid_bond_proxy()
scatterer = xs.scatterers()
for sym_pair in pair_sym_table.iterator():
i, j, op = sym_pair.i_seq, sym_pair.j_seq, sym_pair.rt_mx_ji
if 'H' in [scatterer[idx].scattering_type for idx in (i, j)]: continue
rigid_bonds.append(adp_restraints.rigid_bond_proxy((i, j), 1.))
deltas = rigid_bonds.deltas(sites_cart=xs.sites_cart(),
u_cart=xs.scatterers().extract_u_cart(
xs.unit_cell()))
for bond, delta in zip(rigid_bonds, deltas):
i, j = bond.i_seqs
sc_1, sc_2 = scatterer[i], scatterer[j]
print("%s <-> %s: %.3g" % (sc_1.label, sc_2.label, delta))
def run(structure_file_path):
xs = xray.structure.from_shelx(filename=structure_file_path,
strictly_shelxl=False)
asu_mappings = xs.asu_mappings(buffer_thickness=2)
bond_table = crystal.pair_asu_table(asu_mappings)
bond_table.add_covalent_pairs(xs.scattering_types())
pair_sym_table = bond_table.extract_pair_sym_table()
rigid_bonds = adp_restraints.shared_rigid_bond_proxy()
scatterer = xs.scatterers()
for sym_pair in pair_sym_table.iterator():
i, j, op = sym_pair.i_seq, sym_pair.j_seq, sym_pair.rt_mx_ji
if 'H' in [ scatterer[idx].scattering_type for idx in (i,j) ]: continue
rigid_bonds.append(adp_restraints.rigid_bond_proxy((i,j), 1.))
deltas = rigid_bonds.deltas(
sites_cart=xs.sites_cart(),
u_cart=xs.scatterers().extract_u_cart(xs.unit_cell()))
for bond, delta in zip(rigid_bonds, deltas):
i, j = bond.i_seqs
sc_1, sc_2 = scatterer[i], scatterer[j]
print "%s <-> %s: %.3g" % (sc_1.label, sc_2.label, delta)
def __init__(self,
xray_structure=None,
pair_sym_table=None,
proxies=None,
i_seqs=None,
sigma_12=0.01,
sigma_13=None,
buffer_thickness=3.5):
""" sigma_12 and sigma_13 are the effective standard deviations used for
1,2- and 1,3-distances respectively
"""
assert [xray_structure, pair_sym_table].count(None) == 1
if i_seqs is not None and len(i_seqs) == 0: i_seqs = None
if sigma_13 is None: sigma_13 = sigma_12
if proxies is None:
proxies = adp_restraints.shared_rigid_bond_proxy()
if pair_sym_table is None:
asu_mappings = xray_structure.asu_mappings(
buffer_thickness=buffer_thickness)
pair_asu_table = crystal.pair_asu_table(asu_mappings=asu_mappings)
scattering_types = xray_structure.scatterers(
).extract_scattering_types()
pair_asu_table.add_covalent_pairs(
scattering_types,
exclude_scattering_types=flex.std_string(("H", "D")))
pair_sym_table = pair_asu_table.extract_pair_sym_table()
connectivity = pair_sym_table.full_simple_connectivity()
ij_seqs = set()
for i_seq, j_seq_dict in enumerate(pair_sym_table):
if i_seqs is not None and i_seq not in i_seqs: continue
for j_seq in connectivity[i_seq]:
if i_seqs is not None and j_seq not in i_seqs: continue
if i_seq < j_seq:
j_sym_ops = pair_sym_table[i_seq][j_seq]
else:
k_sym_ops = pair_sym_table[j_seq][i_seq]
for sym_op in j_sym_ops:
if (sym_op.is_unit_mx() and i_seq < j_seq
and (i_seq, j_seq) not in ij_seqs):
ij_seqs.add((i_seq, j_seq))
weight = 1 / (sigma_12 * sigma_12)
proxies.append(
adp_restraints.rigid_bond_proxy(i_seqs=(i_seq,
j_seq),
weight=weight))
break
if connectivity[j_seq].size() > 1:
for k_seq in connectivity[j_seq]:
if i_seqs is not None and k_seq not in i_seqs: continue
if k_seq != i_seq:
for sym_op in j_sym_ops:
if sym_op.is_unit_mx():
if j_seq < k_seq:
k_sym_ops = pair_sym_table[j_seq][
k_seq]
else:
k_sym_ops = pair_sym_table[k_seq][
j_seq]
for sym_op in k_sym_ops:
if (sym_op.is_unit_mx()
and i_seq < k_seq and
(i_seq, k_seq) not in ij_seqs):
ij_seqs.add((i_seq, k_seq))
weight = 1 / (sigma_13 * sigma_13)
proxies.append(
adp_restraints.
rigid_bond_proxy(
i_seqs=(i_seq, k_seq),
weight=weight))
break
break
self.proxies = proxies
def exercise_proxy_show():
sites_cart = flex.vec3_double((
(-3.1739,10.8317,7.5653),(-2.5419,9.7567,6.6306),
(-3.3369,8.8794,4.5191),(-3.4640,9.9882,5.3896)))
site_labels = ("C1", "C2", "O16", "N8")
u_cart = flex.sym_mat3_double((
(0.0153,0.0206,0.0234,0.0035,-0.0052,-0.0051),
(0.0185,0.0109,0.0206,0.0005,-0.0010,0.0002),
(0.0295,0.0203,0.0218,-0.0010,-0.0003,-0.0044),
(0.0159,0.0154,0.0206,-0.0003,0.0004,0.0036)))
u_iso = flex.double((-1,-1,-1,-1))
use_u_aniso = flex.bool((True,True,True,True))
#
proxies = adp_restraints.shared_adp_similarity_proxy()
sio = StringIO()
proxies.show_sorted(
by_value="residual",
u_cart=flex.sym_mat3_double(),
u_iso=flex.double(),
use_u_aniso=flex.bool(),
f=sio)
assert not show_diff(sio.getvalue(), """\
ADP similarity restraints: 0
""")
proxies = adp_restraints.shared_adp_similarity_proxy([
adp_restraints.adp_similarity_proxy(i_seqs=[0,1],weight=25),
adp_restraints.adp_similarity_proxy(i_seqs=[2,3],weight=0.3)])
sio = StringIO()
proxies.show_sorted(
by_value="residual",
u_cart=u_cart,
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio,
prefix=":")
assert not show_diff(sio.getvalue(), """\
:ADP similarity restraints: 2
:Sorted by residual:
:scatterers 0
: 1
: delta sigma weight rms_deltas residual
: U11 -3.20e-03 2.00e-01 2.50e+01 4.96e-03 5.54e-03
: U22 9.70e-03 2.00e-01 2.50e+01
: U33 2.80e-03 2.00e-01 2.50e+01
: U12 3.00e-03 2.00e-01 2.50e+01
: U13 -4.20e-03 2.00e-01 2.50e+01
: U23 -5.30e-03 2.00e-01 2.50e+01
:scatterers 2
: 3
: delta sigma weight rms_deltas residual
: U11 1.36e-02 1.83e+00 3.00e-01 6.15e-03 1.02e-04
: U22 4.90e-03 1.83e+00 3.00e-01
: U33 1.20e-03 1.83e+00 3.00e-01
: U12 -7.00e-04 1.83e+00 3.00e-01
: U13 -7.00e-04 1.83e+00 3.00e-01
: U23 -8.00e-03 1.83e+00 3.00e-01
""")
sio = StringIO()
proxies.show_sorted(
by_value="rms_deltas",
site_labels=site_labels,
u_cart=u_cart,
u_iso=flex.double((0.024,0.031,0.021,0.028)),
use_u_aniso=flex.bool((False,False,False,False)),
f=sio,
prefix="=")
assert not show_diff(sio.getvalue(), """\
=ADP similarity restraints: 2
=Sorted by rms_deltas:
=scatterers C1
= C2
= delta sigma weight residual
= Uiso -7.00e-03 2.00e-01 2.50e+01 1.22e-03
=scatterers O16
= N8
= delta sigma weight residual
= Uiso -7.00e-03 1.83e+00 3.00e-01 1.47e-05
""")
#
proxies = adp_restraints.shared_isotropic_adp_proxy()
sio = StringIO()
proxies.show_sorted(
by_value="residual",
u_cart=flex.sym_mat3_double(),
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio)
assert not show_diff(sio.getvalue(), """\
Isotropic ADP restraints: 0
""")
proxies = adp_restraints.shared_isotropic_adp_proxy([
adp_restraints.isotropic_adp_proxy(i_seqs=(0,),weight=25),
adp_restraints.isotropic_adp_proxy(i_seqs=(2,),weight=0.3)])
sio = StringIO()
proxies.show_sorted(
by_value="residual",
site_labels=site_labels,
u_cart=u_cart,
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio,
prefix=" ")
assert not show_diff(sio.getvalue(), """\
Isotropic ADP restraints: 2
Sorted by residual:
scatterer C1
delta sigma weight rms_deltas residual
U11 -4.47e-03 2.00e-01 2.50e+01 4.27e-03 4.11e-03
U22 8.33e-04 2.00e-01 2.50e+01
U33 3.63e-03 2.00e-01 2.50e+01
U12 3.50e-03 2.00e-01 2.50e+01
U13 -5.20e-03 2.00e-01 2.50e+01
U23 -5.10e-03 2.00e-01 2.50e+01
scatterer O16
delta sigma weight rms_deltas residual
U11 5.63e-03 1.83e+00 3.00e-01 3.16e-03 2.69e-05
U22 -3.57e-03 1.83e+00 3.00e-01
U33 -2.07e-03 1.83e+00 3.00e-01
U12 -1.00e-03 1.83e+00 3.00e-01
U13 -3.00e-04 1.83e+00 3.00e-01
U23 -4.40e-03 1.83e+00 3.00e-01
""")
sio = StringIO()
proxies.show_sorted(
by_value="rms_deltas",
u_cart=u_cart,
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio,
prefix="$")
assert not show_diff(sio.getvalue(), """\
$Isotropic ADP restraints: 2
$Sorted by rms_deltas:
$scatterer 0
$ delta sigma weight rms_deltas residual
$ U11 -4.47e-03 2.00e-01 2.50e+01 4.27e-03 4.11e-03
$ U22 8.33e-04 2.00e-01 2.50e+01
$ U33 3.63e-03 2.00e-01 2.50e+01
$ U12 3.50e-03 2.00e-01 2.50e+01
$ U13 -5.20e-03 2.00e-01 2.50e+01
$ U23 -5.10e-03 2.00e-01 2.50e+01
$scatterer 2
$ delta sigma weight rms_deltas residual
$ U11 5.63e-03 1.83e+00 3.00e-01 3.16e-03 2.69e-05
$ U22 -3.57e-03 1.83e+00 3.00e-01
$ U33 -2.07e-03 1.83e+00 3.00e-01
$ U12 -1.00e-03 1.83e+00 3.00e-01
$ U13 -3.00e-04 1.83e+00 3.00e-01
$ U23 -4.40e-03 1.83e+00 3.00e-01
""")
#
proxies = adp_restraints.shared_rigid_bond_proxy()
sio = StringIO()
proxies.show_sorted(
by_value="residual",
sites_cart=flex.vec3_double(),
u_cart=flex.sym_mat3_double(),
f=sio)
assert not show_diff(sio.getvalue(), """\
Rigid bond restraints: 0
""")
proxies = adp_restraints.shared_rigid_bond_proxy([
adp_restraints.rigid_bond_proxy(i_seqs=(0,1),weight=25),
adp_restraints.rigid_bond_proxy(i_seqs=(0,2),weight=15),
adp_restraints.rigid_bond_proxy(i_seqs=(2,3),weight=25),
adp_restraints.rigid_bond_proxy(i_seqs=(3,1),weight=30)])
sio = StringIO()
proxies.show_sorted(
by_value="residual",
sites_cart=sites_cart,
site_labels=site_labels,
u_cart=u_cart,
f=sio,
prefix="*")
assert not show_diff(sio.getvalue(), """\
*Rigid bond restraints: 4
*Sorted by residual:
*scatterers O16
* N8
* delta_z sigma weight residual
* -3.96e-03 2.00e-01 2.50e+01 3.92e-04
*scatterers C1
* C2
* delta_z sigma weight residual
* 1.08e-03 2.00e-01 2.50e+01 2.89e-05
*scatterers C1
* O16
* delta_z sigma weight residual
* 4.03e-04 2.58e-01 1.50e+01 2.44e-06
*scatterers N8
* C2
* delta_z sigma weight residual
* -1.54e-04 1.83e-01 3.00e+01 7.16e-07
""")
sio = StringIO()
proxies.show_sorted(
by_value="delta",
sites_cart=sites_cart,
u_cart=u_cart,
f=sio,
prefix="||",
max_items=2)
assert not show_diff(sio.getvalue(), """\
||Rigid bond restraints: 4
||Sorted by delta:
||scatterers 2
|| 3
|| delta_z sigma weight residual
|| -3.96e-03 2.00e-01 2.50e+01 3.92e-04
||scatterers 0
|| 1
|| delta_z sigma weight residual
|| 1.08e-03 2.00e-01 2.50e+01 2.89e-05
||... (remaining 2 not shown)
""")
def exercise_rigid_bond():
i_seqs = (1,2)
weight = 1
p = adp_restraints.rigid_bond_proxy(i_seqs=i_seqs,weight=weight)
assert p.i_seqs == i_seqs
assert p.weight == weight
sites = ((1,2,3),(2,3,4))
u_cart = ((1,2,3,4,5,6), (3,4,5,6,7,8))
expected_gradients = ((-4, -4, -4, -8, -8, -8), (4, 4, 4, 8, 8, 8))
r = adp_restraints.rigid_bond(sites=sites, u_cart=u_cart, weight=weight)
assert r.weight == weight
assert approx_equal(r.delta_z(), -6)
assert approx_equal(r.residual(), 36)
assert approx_equal(r.gradients(), expected_gradients)
sites_cart = flex.vec3_double(((1,2,3),(2,5,4),(3,4,5)))
u_cart = flex.sym_mat3_double(((1,2,3,4,5,6),
(2,3,3,5,7,7),
(3,4,5,3,7,8)))
r = adp_restraints.rigid_bond(
adp_restraint_params(sites_cart=sites_cart, u_cart=u_cart),
proxy=p)
assert approx_equal(r.weight, weight)
unit_cell = uctbx.unit_cell([15,25,30,90,90,90])
sites_frac = unit_cell.fractionalize(sites_cart=sites_cart)
u_star = flex.sym_mat3_double([
adptbx.u_cart_as_u_star(unit_cell, u_cart_i)
for u_cart_i in u_cart])
pair = adp_restraints.rigid_bond_pair(sites_frac[1],
sites_frac[2],
u_star[1],
u_star[2],
unit_cell)
assert approx_equal(pair.delta_z(), abs(r.delta_z()))
assert approx_equal(pair.z_12(), r.z_12())
assert approx_equal(pair.z_21(), r.z_21())
#
gradients_aniso_cart = flex.sym_mat3_double(sites_cart.size(), (0,0,0,0,0,0))
gradients_iso = flex.double(sites_cart.size(), 0)
proxies = adp_restraints.shared_rigid_bond_proxy([p,p])
params = adp_restraint_params(sites_cart=sites_cart, u_cart=u_cart)
residuals = adp_restraints.rigid_bond_residuals(params, proxies=proxies)
assert approx_equal(residuals, (r.residual(),r.residual()))
deltas = adp_restraints.rigid_bond_deltas(params, proxies=proxies)
assert approx_equal(deltas, (r.delta_z(),r.delta_z()))
residual_sum = adp_restraints.rigid_bond_residual_sum(
params=params,
proxies=proxies,
gradients_aniso_cart=gradients_aniso_cart)
assert approx_equal(residual_sum, 2 * r.residual())
for g,e in zip(gradients_aniso_cart[1:3], r.gradients()):
assert approx_equal(g, matrix.col(e)*2)
fd_grads_aniso, fd_grads_iso = finite_difference_gradients(
restraint_type=adp_restraints.rigid_bond,
proxy=p,
sites_cart=sites_cart,
u_cart=u_cart)
for g,e in zip(gradients_aniso_cart, fd_grads_aniso):
assert approx_equal(g, matrix.col(e)*2)
#
# check frame invariance of residual
#
u_cart_1 = matrix.sym(sym_mat3=(0.1,0.2,0.05,0.03,0.02,0.01))
u_cart_2 = matrix.sym(sym_mat3=(0.21,0.32,0.11,0.02,0.02,0.07))
u_cart = (u_cart_1.as_sym_mat3(),u_cart_2.as_sym_mat3())
site_cart_1 = matrix.col((1,2,3))
site_cart_2 = matrix.col((3,1,4.2))
sites = (tuple(site_cart_1),tuple(site_cart_2))
a = adp_restraints.rigid_bond(sites=sites, u_cart=u_cart, weight=1)
expected_residual = a.residual()
gen = flex.mersenne_twister()
for i in range(20):
R = matrix.rec(gen.random_double_r3_rotation_matrix(),(3,3))
u_cart_1_rot = R * u_cart_1 * R.transpose()
u_cart_2_rot = R * u_cart_2 * R.transpose()
u_cart = (u_cart_1_rot.as_sym_mat3(),u_cart_2_rot.as_sym_mat3())
site_cart_1_rot = R * site_cart_1
site_cart_2_rot = R * site_cart_2
sites = (tuple(site_cart_1_rot),tuple(site_cart_2_rot))
a = adp_restraints.rigid_bond(
sites=sites, u_cart=u_cart,
weight=1)
assert approx_equal(a.residual(), expected_residual)
def exercise_proxy_show():
if sys.platform.startswith("win") and sys.version_info[:2] < (2,6):
# This appears to be a windows-specific bug with string formatting
# for python versions prior to 2.6, where the exponent is printed
# with 3 digits rather than 2.
print "Skipping exercise_proxy_show()"
return
sites_cart = flex.vec3_double((
(-3.1739,10.8317,7.5653),(-2.5419,9.7567,6.6306),
(-3.3369,8.8794,4.5191),(-3.4640,9.9882,5.3896)))
site_labels = ("C1", "C2", "O16", "N8")
u_cart = flex.sym_mat3_double((
(0.0153,0.0206,0.0234,0.0035,-0.0052,-0.0051),
(0.0185,0.0109,0.0206,0.0005,-0.0010,0.0002),
(0.0295,0.0203,0.0218,-0.0010,-0.0003,-0.0044),
(0.0159,0.0154,0.0206,-0.0003,0.0004,0.0036)))
u_iso = flex.double((-1,-1,-1,-1))
use_u_aniso = flex.bool((True,True,True,True))
#
proxies = adp_restraints.shared_adp_similarity_proxy()
sio = StringIO()
proxies.show_sorted(
by_value="residual",
u_cart=flex.sym_mat3_double(),
u_iso=flex.double(),
use_u_aniso=flex.bool(),
f=sio)
assert not show_diff(sio.getvalue(), """\
ADP similarity restraints: 0
""")
proxies = adp_restraints.shared_adp_similarity_proxy([
adp_restraints.adp_similarity_proxy(i_seqs=[0,1],weight=25),
adp_restraints.adp_similarity_proxy(i_seqs=[2,3],weight=0.3)])
sio = StringIO()
proxies.show_sorted(
by_value="residual",
u_cart=u_cart,
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio,
prefix=":")
assert not show_diff(sio.getvalue(), """\
:ADP similarity restraints: 2
:Sorted by residual:
:scatterers 0
: 1
: delta sigma weight rms_deltas residual
: U11 -3.20e-03 2.00e-01 2.50e+01 4.96e-03 5.54e-03
: U22 9.70e-03 2.00e-01 2.50e+01
: U33 2.80e-03 2.00e-01 2.50e+01
: U12 3.00e-03 2.00e-01 2.50e+01
: U13 -4.20e-03 2.00e-01 2.50e+01
: U23 -5.30e-03 2.00e-01 2.50e+01
:scatterers 2
: 3
: delta sigma weight rms_deltas residual
: U11 1.36e-02 1.83e+00 3.00e-01 6.15e-03 1.02e-04
: U22 4.90e-03 1.83e+00 3.00e-01
: U33 1.20e-03 1.83e+00 3.00e-01
: U12 -7.00e-04 1.83e+00 3.00e-01
: U13 -7.00e-04 1.83e+00 3.00e-01
: U23 -8.00e-03 1.83e+00 3.00e-01
""")
sio = StringIO()
proxies.show_sorted(
by_value="rms_deltas",
site_labels=site_labels,
u_cart=u_cart,
u_iso=flex.double((0.024,0.031,0.021,0.028)),
use_u_aniso=flex.bool((False,False,False,False)),
f=sio,
prefix="=")
assert not show_diff(sio.getvalue(), """\
=ADP similarity restraints: 2
=Sorted by rms_deltas:
=scatterers C1
= C2
= delta sigma weight residual
= Uiso -7.00e-03 2.00e-01 2.50e+01 1.22e-03
=scatterers O16
= N8
= delta sigma weight residual
= Uiso -7.00e-03 1.83e+00 3.00e-01 1.47e-05
""")
#
proxies = adp_restraints.shared_isotropic_adp_proxy()
sio = StringIO()
proxies.show_sorted(
by_value="residual",
u_cart=flex.sym_mat3_double(),
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio)
assert not show_diff(sio.getvalue(), """\
Isotropic ADP restraints: 0
""")
proxies = adp_restraints.shared_isotropic_adp_proxy([
adp_restraints.isotropic_adp_proxy(i_seqs=(0,),weight=25),
adp_restraints.isotropic_adp_proxy(i_seqs=(2,),weight=0.3)])
sio = StringIO()
proxies.show_sorted(
by_value="residual",
site_labels=site_labels,
u_cart=u_cart,
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio,
prefix=" ")
assert not show_diff(sio.getvalue(), """\
Isotropic ADP restraints: 2
Sorted by residual:
scatterer C1
delta sigma weight rms_deltas residual
U11 -4.47e-03 2.00e-01 2.50e+01 4.27e-03 4.11e-03
U22 8.33e-04 2.00e-01 2.50e+01
U33 3.63e-03 2.00e-01 2.50e+01
U12 3.50e-03 2.00e-01 2.50e+01
U13 -5.20e-03 2.00e-01 2.50e+01
U23 -5.10e-03 2.00e-01 2.50e+01
scatterer O16
delta sigma weight rms_deltas residual
U11 5.63e-03 1.83e+00 3.00e-01 3.16e-03 2.69e-05
U22 -3.57e-03 1.83e+00 3.00e-01
U33 -2.07e-03 1.83e+00 3.00e-01
U12 -1.00e-03 1.83e+00 3.00e-01
U13 -3.00e-04 1.83e+00 3.00e-01
U23 -4.40e-03 1.83e+00 3.00e-01
""")
sio = StringIO()
proxies.show_sorted(
by_value="rms_deltas",
u_cart=u_cart,
u_iso=u_iso,
use_u_aniso=use_u_aniso,
f=sio,
prefix="$")
assert not show_diff(sio.getvalue(), """\
$Isotropic ADP restraints: 2
$Sorted by rms_deltas:
$scatterer 0
$ delta sigma weight rms_deltas residual
$ U11 -4.47e-03 2.00e-01 2.50e+01 4.27e-03 4.11e-03
$ U22 8.33e-04 2.00e-01 2.50e+01
$ U33 3.63e-03 2.00e-01 2.50e+01
$ U12 3.50e-03 2.00e-01 2.50e+01
$ U13 -5.20e-03 2.00e-01 2.50e+01
$ U23 -5.10e-03 2.00e-01 2.50e+01
$scatterer 2
$ delta sigma weight rms_deltas residual
$ U11 5.63e-03 1.83e+00 3.00e-01 3.16e-03 2.69e-05
$ U22 -3.57e-03 1.83e+00 3.00e-01
$ U33 -2.07e-03 1.83e+00 3.00e-01
$ U12 -1.00e-03 1.83e+00 3.00e-01
$ U13 -3.00e-04 1.83e+00 3.00e-01
$ U23 -4.40e-03 1.83e+00 3.00e-01
""")
#
proxies = adp_restraints.shared_rigid_bond_proxy()
sio = StringIO()
proxies.show_sorted(
by_value="residual",
sites_cart=flex.vec3_double(),
u_cart=flex.sym_mat3_double(),
f=sio)
assert not show_diff(sio.getvalue(), """\
Rigid bond restraints: 0
""")
proxies = adp_restraints.shared_rigid_bond_proxy([
adp_restraints.rigid_bond_proxy(i_seqs=(0,1),weight=25),
adp_restraints.rigid_bond_proxy(i_seqs=(0,2),weight=15),
adp_restraints.rigid_bond_proxy(i_seqs=(2,3),weight=25),
adp_restraints.rigid_bond_proxy(i_seqs=(3,1),weight=30)])
sio = StringIO()
proxies.show_sorted(
by_value="residual",
sites_cart=sites_cart,
site_labels=site_labels,
u_cart=u_cart,
f=sio,
prefix="*")
assert not show_diff(sio.getvalue(), """\
*Rigid bond restraints: 4
*Sorted by residual:
*scatterers O16
* N8
* delta_z sigma weight residual
* -3.96e-03 2.00e-01 2.50e+01 3.92e-04
*scatterers C1
* C2
* delta_z sigma weight residual
* 1.08e-03 2.00e-01 2.50e+01 2.89e-05
*scatterers C1
* O16
* delta_z sigma weight residual
* 4.03e-04 2.58e-01 1.50e+01 2.44e-06
*scatterers N8
* C2
* delta_z sigma weight residual
* -1.54e-04 1.83e-01 3.00e+01 7.16e-07
""")
sio = StringIO()
proxies.show_sorted(
by_value="delta",
sites_cart=sites_cart,
u_cart=u_cart,
f=sio,
prefix="||",
max_items=2)
assert not show_diff(sio.getvalue(), """\
||Rigid bond restraints: 4
||Sorted by delta:
||scatterers 2
|| 3
|| delta_z sigma weight residual
|| -3.96e-03 2.00e-01 2.50e+01 3.92e-04
||scatterers 0
|| 1
|| delta_z sigma weight residual
|| 1.08e-03 2.00e-01 2.50e+01 2.89e-05
||... (remaining 2 not shown)
""")
def exercise_rigid_bond():
i_seqs = (1,2)
weight = 1
p = adp_restraints.rigid_bond_proxy(i_seqs=i_seqs,weight=weight)
assert p.i_seqs == i_seqs
assert p.weight == weight
sites = ((1,2,3),(2,3,4))
u_cart = ((1,2,3,4,5,6), (3,4,5,6,7,8))
expected_gradients = ((-4, -4, -4, -8, -8, -8), (4, 4, 4, 8, 8, 8))
r = adp_restraints.rigid_bond(sites=sites, u_cart=u_cart, weight=weight)
assert r.weight == weight
assert approx_equal(r.delta_z(), -6)
assert approx_equal(r.residual(), 36)
assert approx_equal(r.gradients(), expected_gradients)
sites_cart = flex.vec3_double(((1,2,3),(2,5,4),(3,4,5)))
u_cart = flex.sym_mat3_double(((1,2,3,4,5,6),
(2,3,3,5,7,7),
(3,4,5,3,7,8)))
r = adp_restraints.rigid_bond(
adp_restraint_params(sites_cart=sites_cart, u_cart=u_cart),
proxy=p)
assert approx_equal(r.weight, weight)
unit_cell = uctbx.unit_cell([15,25,30,90,90,90])
sites_frac = unit_cell.fractionalize(sites_cart=sites_cart)
u_star = flex.sym_mat3_double([
adptbx.u_cart_as_u_star(unit_cell, u_cart_i)
for u_cart_i in u_cart])
pair = adp_restraints.rigid_bond_pair(sites_frac[1],
sites_frac[2],
u_star[1],
u_star[2],
unit_cell)
assert approx_equal(pair.delta_z(), abs(r.delta_z()))
assert approx_equal(pair.z_12(), r.z_12())
assert approx_equal(pair.z_21(), r.z_21())
#
gradients_aniso_cart = flex.sym_mat3_double(sites_cart.size(), (0,0,0,0,0,0))
gradients_iso = flex.double(sites_cart.size(), 0)
proxies = adp_restraints.shared_rigid_bond_proxy([p,p])
params = adp_restraint_params(sites_cart=sites_cart, u_cart=u_cart)
residuals = adp_restraints.rigid_bond_residuals(params, proxies=proxies)
assert approx_equal(residuals, (r.residual(),r.residual()))
deltas = adp_restraints.rigid_bond_deltas(params, proxies=proxies)
assert approx_equal(deltas, (r.delta_z(),r.delta_z()))
residual_sum = adp_restraints.rigid_bond_residual_sum(
params=params,
proxies=proxies,
gradients_aniso_cart=gradients_aniso_cart)
assert approx_equal(residual_sum, 2 * r.residual())
for g,e in zip(gradients_aniso_cart[1:3], r.gradients()):
assert approx_equal(g, matrix.col(e)*2)
fd_grads_aniso, fd_grads_iso = finite_difference_gradients(
restraint_type=adp_restraints.rigid_bond,
proxy=p,
sites_cart=sites_cart,
u_cart=u_cart)
for g,e in zip(gradients_aniso_cart, fd_grads_aniso):
assert approx_equal(g, matrix.col(e)*2)
#
# check frame invariance of residual
#
u_cart_1 = matrix.sym(sym_mat3=(0.1,0.2,0.05,0.03,0.02,0.01))
u_cart_2 = matrix.sym(sym_mat3=(0.21,0.32,0.11,0.02,0.02,0.07))
u_cart = (u_cart_1.as_sym_mat3(),u_cart_2.as_sym_mat3())
site_cart_1 = matrix.col((1,2,3))
site_cart_2 = matrix.col((3,1,4.2))
sites = (tuple(site_cart_1),tuple(site_cart_2))
a = adp_restraints.rigid_bond(sites=sites, u_cart=u_cart, weight=1)
expected_residual = a.residual()
gen = flex.mersenne_twister()
for i in range(20):
R = matrix.rec(gen.random_double_r3_rotation_matrix(),(3,3))
u_cart_1_rot = R * u_cart_1 * R.transpose()
u_cart_2_rot = R * u_cart_2 * R.transpose()
u_cart = (u_cart_1_rot.as_sym_mat3(),u_cart_2_rot.as_sym_mat3())
site_cart_1_rot = R * site_cart_1
site_cart_2_rot = R * site_cart_2
sites = (tuple(site_cart_1_rot),tuple(site_cart_2_rot))
a = adp_restraints.rigid_bond(
sites=sites, u_cart=u_cart,
weight=1)
assert approx_equal(a.residual(), expected_residual)
def __init__(
self,
xray_structure=None,
pair_sym_table=None,
proxies=None,
i_seqs=None,
sigma_12=0.01,
sigma_13=None,
buffer_thickness=3.5,
):
""" sigma_12 and sigma_13 are the effective standard deviations used for
1,2- and 1,3-distances respectively
"""
assert [xray_structure, pair_sym_table].count(None) == 1
if i_seqs is not None and len(i_seqs) == 0:
i_seqs = None
if sigma_13 is None:
sigma_13 = sigma_12
if proxies is None:
proxies = adp_restraints.shared_rigid_bond_proxy()
if pair_sym_table is None:
asu_mappings = xray_structure.asu_mappings(buffer_thickness=buffer_thickness)
pair_asu_table = crystal.pair_asu_table(asu_mappings=asu_mappings)
scattering_types = xray_structure.scatterers().extract_scattering_types()
pair_asu_table.add_covalent_pairs(scattering_types, exclude_scattering_types=flex.std_string(("H", "D")))
pair_sym_table = pair_asu_table.extract_pair_sym_table()
connectivity = pair_sym_table.full_simple_connectivity()
ij_seqs = set()
for i_seq, j_seq_dict in enumerate(pair_sym_table):
if i_seqs is not None and i_seq not in i_seqs:
continue
for j_seq in connectivity[i_seq]:
if i_seqs is not None and j_seq not in i_seqs:
continue
if i_seq < j_seq:
j_sym_ops = pair_sym_table[i_seq][j_seq]
else:
k_sym_ops = pair_sym_table[j_seq][i_seq]
for sym_op in j_sym_ops:
if sym_op.is_unit_mx() and i_seq < j_seq and (i_seq, j_seq) not in ij_seqs:
ij_seqs.add((i_seq, j_seq))
weight = 1 / (sigma_12 * sigma_12)
proxies.append(adp_restraints.rigid_bond_proxy(i_seqs=(i_seq, j_seq), weight=weight))
break
if connectivity[j_seq].size() > 1:
for k_seq in connectivity[j_seq]:
if i_seqs is not None and k_seq not in i_seqs:
continue
if k_seq != i_seq:
for sym_op in j_sym_ops:
if sym_op.is_unit_mx():
if j_seq < k_seq:
k_sym_ops = pair_sym_table[j_seq][k_seq]
else:
k_sym_ops = pair_sym_table[k_seq][j_seq]
for sym_op in k_sym_ops:
if sym_op.is_unit_mx() and i_seq < k_seq and (i_seq, k_seq) not in ij_seqs:
ij_seqs.add((i_seq, k_seq))
weight = 1 / (sigma_13 * sigma_13)
proxies.append(
adp_restraints.rigid_bond_proxy(i_seqs=(i_seq, k_seq), weight=weight)
)
break
break
self.proxies = proxies