from __future__ import annotations
from cctbx.array_family import flex
import dials_algorithms_indexing_ext as ext
from dials.algorithms.indexing import DialsIndexError
[docs]
class AssignIndicesStrategy:
[docs]
def __init__(self, d_min=None):
self._d_min = d_min
def __call__(self, reciprocal_lattice_vectors):
raise NotImplementedError()
[docs]
class AssignIndicesGlobal(AssignIndicesStrategy):
[docs]
def __init__(self, tolerance=0.3):
super().__init__()
self._tolerance = tolerance
def __call__(self, reflections, experiments, d_min=None):
reciprocal_lattice_points = reflections["rlp"]
reflections["miller_index"] = flex.miller_index(len(reflections), (0, 0, 0))
if d_min is not None:
d_spacings = 1 / reciprocal_lattice_points.norms()
inside_resolution_limit = d_spacings > d_min
else:
inside_resolution_limit = flex.bool(reciprocal_lattice_points.size(), True)
sel = inside_resolution_limit & (reflections["id"] == -1)
isel = sel.iselection()
rlps = reciprocal_lattice_points.select(isel)
refs = reflections.select(isel)
phi = refs["xyzobs.mm.value"].parts()[2]
UB_matrices = flex.mat3_double([cm.get_A() for cm in experiments.crystals()])
imgset_ids = reflections["imageset_id"].select(sel)
for i_imgset, imgset in enumerate(experiments.imagesets()):
sel_imgset = imgset_ids == i_imgset
result = ext.AssignIndices(
rlps.select(sel_imgset),
phi.select(sel_imgset),
UB_matrices,
tolerance=self._tolerance,
)
miller_indices = result.miller_indices()
crystal_ids = result.crystal_ids()
expt_ids = flex.int(crystal_ids.size(), -1)
for i_cryst, cryst in enumerate(experiments.crystals()):
sel_cryst = crystal_ids == i_cryst
for i_expt in experiments.where(crystal=cryst, imageset=imgset):
expt_ids.set_selected(sel_cryst, i_expt)
if experiments[i_expt].identifier:
reflections.experiment_identifiers()[i_expt] = experiments[
i_expt
].identifier
reflections["miller_index"].set_selected(
isel.select(sel_imgset), miller_indices
)
reflections["id"].set_selected(isel.select(sel_imgset), expt_ids)
reflections.set_flags(
reflections["miller_index"] != (0, 0, 0), reflections.flags.indexed
)
reflections["id"].set_selected(reflections["miller_index"] == (0, 0, 0), -1)
[docs]
class AssignIndicesLocal(AssignIndicesStrategy):
[docs]
def __init__(
self, d_min=None, epsilon=0.05, delta=8, l_min=0.8, nearest_neighbours=20
):
super().__init__()
self._epsilon = epsilon
self._delta = delta
self._l_min = l_min
self._nearest_neighbours = nearest_neighbours
def __call__(self, reflections, experiments, d_min=None):
from libtbx.math_utils import nearest_integer as nint
from scitbx import matrix
reciprocal_lattice_points = reflections["rlp"]
if "miller_index" not in reflections:
reflections["miller_index"] = flex.miller_index(len(reflections))
if d_min is not None:
d_spacings = 1 / reciprocal_lattice_points.norms()
inside_resolution_limit = d_spacings > d_min
else:
inside_resolution_limit = flex.bool(reciprocal_lattice_points.size(), True)
sel = inside_resolution_limit & (reflections["id"] == -1)
isel = sel.iselection()
rlps = reciprocal_lattice_points.select(isel)
refs = reflections.select(isel)
phi = refs["xyzobs.mm.value"].parts()[2]
if len(rlps) <= self._nearest_neighbours:
raise DialsIndexError(
"index_assignment.local.nearest_neighbour must be smaller than the number of accepted reflections (%d)"
% len(rlps)
)
UB_matrices = flex.mat3_double([cm.get_A() for cm in experiments.crystals()])
imgset_ids = reflections["imageset_id"].select(sel)
for i_imgset, imgset in enumerate(experiments.imagesets()):
sel_imgset = imgset_ids == i_imgset
result = ext.AssignIndicesLocal(
rlps.select(sel_imgset),
phi.select(sel_imgset),
UB_matrices,
epsilon=self._epsilon,
delta=self._delta,
l_min=self._l_min,
nearest_neighbours=self._nearest_neighbours,
)
miller_indices = result.miller_indices()
crystal_ids = result.crystal_ids()
hkl = miller_indices.as_vec3_double().iround()
assert miller_indices.select(crystal_ids < 0).all_eq((0, 0, 0))
expt_ids = flex.int(crystal_ids.size(), -1)
for i_cryst, cryst in enumerate(experiments.crystals()):
sel_cryst = crystal_ids == i_cryst
for i_expt in experiments.where(crystal=cryst, imageset=imgset):
expt_ids.set_selected(sel_cryst, i_expt)
if experiments[i_expt].identifier:
reflections.experiment_identifiers()[i_expt] = experiments[
i_expt
].identifier
for i_cryst in set(crystal_ids):
if i_cryst < 0:
continue
A = matrix.sqr(experiments[i_cryst].crystal.get_A())
A_inv = A.inverse()
cryst_sel = crystal_ids == i_cryst
rlp_sel = rlps.select(cryst_sel)
hkl_sel = hkl.select(cryst_sel).as_vec3_double()
d_sel = 1 / rlp_sel.norms()
d_perm = flex.sort_permutation(d_sel, reverse=True)
hf_0 = A_inv * rlp_sel[d_perm[0]]
h_0 = matrix.col([nint(j) for j in hf_0.elems])
offset = h_0 - matrix.col(hkl_sel[d_perm[0]])
# print "offset:", offset.elems
h = hkl_sel + flex.vec3_double(hkl_sel.size(), offset.elems)
refs["miller_index"].set_selected(
cryst_sel, flex.miller_index(list(h.iround()))
)
refs["id"].set_selected(cryst_sel, i_cryst)
crystal_ids.set_selected(crystal_ids < 0, -1)
refs["id"] = crystal_ids
refs["miller_index"].set_selected(crystal_ids < 0, (0, 0, 0))
reflections["miller_index"].set_selected(isel, refs["miller_index"])
reflections["id"].set_selected(isel, refs["id"])
reflections.set_flags(
reflections["miller_index"] != (0, 0, 0), reflections.flags.indexed
)
