def test_joint_refinement(dials_regression, run_in_tmpdir):
"""A basic test of joint refinement of the CS-PAD detector at hierarchy level 2
with 300 crystals."""
from dials.array_family import flex
bevington = pytest.importorskip("scitbx.examples.bevington")
if not hasattr(bevington, "non_linear_ls_eigen_wrapper"):
pytest.skip("Skipping test as SparseLevMar engine not available")
data_dir = os.path.join(dials_regression, "refinement_test_data",
"xfel_metrology")
# Do refinement and load the history
result = procrunner.run([
"dials.refine",
os.path.join(data_dir, "benchmark_level2d.json"),
os.path.join(data_dir, "benchmark_level2d.pickle"),
os.path.join(data_dir, "refine.phil"),
"history=history.json",
])
assert not result.returncode and not result.stderr
# there are plenty of things we could do with the refinement history, but
# here just check that final RMSDs are low enough
history = Journal.from_json_file("history.json")
final_rmsd = history["rmsd"][-1]
assert final_rmsd[0] < 0.0354
assert final_rmsd[1] < 0.0406
assert final_rmsd[2] < 0.0018
# also check that the used_in_refinement flag got set correctly
rt = flex.reflection_table.from_file("refined.refl")
uir = rt.get_flags(rt.flags.used_in_refinement)
assert uir.count(True) == history["num_reflections"][-1]
def test3(dials_regression, tmpdir):
"""Strict check for scan-varying refinement using automated outlier rejection
block width and interval width setting"""
# use the i04_weak_data for this test
data_dir = os.path.join(dials_regression, "refinement_test_data",
"centroid")
experiments_path = os.path.join(data_dir,
"experiments_XPARM_REGULARIZED.json")
pickle_path = os.path.join(data_dir, "spot_all_xds.pickle")
for pth in (experiments_path, pickle_path):
assert os.path.exists(pth)
result = procrunner.run(
(
"dials.refine",
experiments_path,
pickle_path,
"scan_varying=true",
"max_iterations=5",
"output.history=history.json",
"crystal.orientation.smoother.interval_width_degrees=auto",
"crystal.unit_cell.smoother.interval_width_degrees=auto",
),
working_directory=tmpdir,
)
assert not result.returncode and not result.stderr
# load and check results
history = Journal.from_json_file(tmpdir.join("history.json").strpath)
expected_rmsds = [
[0.619507829, 0.351326044, 0.006955399],
[0.174024575, 0.113486044, 0.004704006],
[0.098351363, 0.084052519, 0.002660408],
[0.069202909, 0.072796782, 0.001451734],
[0.064305277, 0.071560831, 0.001165639],
[0.062955462, 0.071315612, 0.001074453],
]
assert approx_equal(history["rmsd"], expected_rmsds)
# check the refined unit cell
ref_exp = ExperimentListFactory.from_json_file(
tmpdir.join("refined.expt").strpath, check_format=False)[0]
unit_cell = ref_exp.crystal.get_unit_cell().parameters()
assert unit_cell == pytest.approx(
[42.27482, 42.27482, 39.66893, 90.00000, 90.00000, 90.00000], abs=1e-3)
def test_scan_varying_multi_scan_one_crystal(gcb, dials_data, tmpdir):
# https://github.com/dials/dials/issues/994
location = dials_data("l_cysteine_dials_output")
refls = location.join("indexed.refl")
expts = location.join("indexed.expt")
# Set options for quick rather than careful refinement
result = procrunner.run(
(
"dials.refine",
expts,
refls,
"output.history=history.json",
"outlier.algorithm=tukey",
"max_iterations=3",
"unit_cell.smoother.interval_width_degrees=56",
"orientation.smoother.interval_width_degrees=56",
"gradient_calculation_blocksize=" + gcb,
),
working_directory=tmpdir,
)
assert not result.returncode and not result.stderr
el = ExperimentListFactory.from_json_file(
tmpdir.join("refined.expt").strpath, check_format=False)
# Crystal has been copied into each experiment for scan-varying refinement
assert len(el.crystals()) == 4
# load and check results
history = Journal.from_json_file(tmpdir.join("history.json").strpath)
expected_rmsds = [
(0.1401658782847504, 0.2225931584837884, 0.002349912655443814),
(0.12060230585178289, 0.1585977879739876, 0.002114318828411418),
(0.10970832317567975, 0.1348574975434352, 0.001955034565537597),
(0.10373159352273859, 0.12827852889951505, 0.0017901404193256304),
]
for a, b in zip(history["rmsd"], expected_rmsds):
assert a == pytest.approx(b, abs=1e-6)
def test_scan_varying_multi_scan_one_crystal(dials_data, tmpdir):
# https://github.com/dials/dials/issues/994
location = dials_data("l_cysteine_dials_output")
refls = location.join("indexed.refl")
expts = location.join("indexed.expt")
result = procrunner.run(
("dials.refine", expts, refls, "output.history=history.json"),
working_directory=tmpdir,
)
assert not result.returncode and not result.stderr
el = ExperimentListFactory.from_json_file(
tmpdir.join("refined.expt").strpath, check_format=False)
# Crystal has been copied into each experiment for scan-varying refinement
assert len(el.crystals()) == 4
# load and check results
history = Journal.from_json_file(tmpdir.join("history.json").strpath)
expected_rmsds = [
[0.102069933, 0.186479653, 0.000970519],
[0.078117368, 0.105479383, 0.000691489],
[0.058065104, 0.065957717, 0.000497565],
[0.042720574, 0.052950359, 0.000393993],
[0.034387246, 0.045392992, 0.000341015],
[0.031183632, 0.041773097, 0.000308778],
[0.029800047, 0.040413058, 0.000288812],
[0.029161629, 0.039836196, 0.000280338],
[0.028807767, 0.039529834, 0.000277679],
[0.028551526, 0.039361871, 0.000276772],
[0.028395222, 0.039322832, 0.000276637],
[0.028334067, 0.039332485, 0.000276678],
[0.028319859, 0.039338415, 0.000276687],
[0.028317563, 0.039339503, 0.000276691],
]
for a, b in zip(history["rmsd"], expected_rmsds):
assert a == pytest.approx(b, abs=1e-6)
def test_scan_varying_refinement_of_a_multiple_panel_detector(
dials_regression, run_in_tmpdir
):
from dials.array_family import flex
result = procrunner.run(
[
"dials.refine",
os.path.join(
dials_regression,
"refinement_test_data",
"i23_as_24_panel_barrel",
"experiments.json",
),
os.path.join(
dials_regression,
"refinement_test_data",
"i23_as_24_panel_barrel",
"indexed.pickle",
),
"scan_varying=true",
"history=history.json",
"outlier.separate_blocks=False",
]
)
assert not result.returncode and not result.stderr
# there are plenty of things we could do with the refinement history, but
# here just check that final RMSDs are low enough
history = Journal.from_json_file("history.json")
final_rmsd = history["rmsd"][-1]
assert final_rmsd[0] < 0.05
assert final_rmsd[1] < 0.04
assert final_rmsd[2] < 0.0002
# also check that the used_in_refinement flag got set correctly
rt = flex.reflection_table.from_file("refined.refl")
uir = rt.get_flags(rt.flags.used_in_refinement)
assert uir.count(True) == history["num_reflections"][-1]
def test_order_invariance(dials_regression, run_in_tmpdir):
"""Check that the order that datasets are included in refinement does not
matter"""
data_dir = os.path.join(dials_regression, "refinement_test_data",
"multi_narrow_wedges")
selection1 = (2, 3, 4, 5, 6)
selection2 = (2, 3, 4, 6, 5)
# First run
result = procrunner.run([
"dials.combine_experiments",
"reference_from_experiment.beam=0",
"reference_from_experiment.goniometer=0",
"reference_from_experiment.detector=0",
] + [
"experiments={0}/data/sweep_%03d/experiments.json".format(data_dir) % n
for n in selection1
] + [
"reflections={0}/data/sweep_%03d/reflections.pickle".format(data_dir) %
n for n in selection1
])
assert not result.returncode and not result.stderr
result = procrunner.run([
"dials.refine",
"combined.expt",
"combined.refl",
"scan_varying=false",
"outlier.algorithm=tukey",
"history=history1.json",
"output.experiments=refined1.expt",
"output.reflections=refined1.refl",
])
assert not result.returncode and not result.stderr
# Second run
result = procrunner.run([
"dials.combine_experiments",
"reference_from_experiment.beam=0",
"reference_from_experiment.goniometer=0",
"reference_from_experiment.detector=0",
] + [
"experiments={0}/data/sweep_%03d/experiments.json".format(data_dir) % n
for n in selection2
] + [
"reflections={0}/data/sweep_%03d/reflections.pickle".format(data_dir) %
n for n in selection2
])
assert not result.returncode and not result.stderr
result = procrunner.run([
"dials.refine",
"combined.expt",
"combined.refl",
"scan_varying=false",
"outlier.algorithm=tukey",
"history=history2.json",
"output.experiments=refined2.expt",
"output.reflections=refined2.refl",
])
assert not result.returncode and not result.stderr
# Load results
refined_experiments1 = ExperimentListFactory.from_json_file(
"refined1.expt", check_format=False)
refined_experiments2 = ExperimentListFactory.from_json_file(
"refined2.expt", check_format=False)
history1 = Journal.from_json_file("history1.json")
history2 = Journal.from_json_file("history1.json")
# Compare RMSDs
rmsd1 = history1["rmsd"]
rmsd2 = history2["rmsd"]
for a, b in zip(rmsd1, rmsd2):
assert a == pytest.approx(b)
# Compare crystals
crystals1 = [exp.crystal for exp in refined_experiments1]
crystals2 = [exp.crystal for exp in refined_experiments2[0:8]]
crystals2.extend([exp.crystal for exp in refined_experiments2[13:16]])
crystals2.extend([exp.crystal for exp in refined_experiments2[8:13]])
for a, b in zip(crystals1, crystals2):
assert a.is_similar_to(b)
def test_constrained_refinement(dials_regression, run_in_tmpdir):
"""Test joint refinement where two detectors are constrained to enforce a
differential distance (along the shared initial normal vector) of 1 mm.
This test can be constructed on the fly from data already in
dials_regression"""
# use the 'centroid' data for this test. The 'regularized' experiments are
# useful because the detector has fast and slow exactly aligned with X, -Y
# so the distance is exactly along the normal vector and can be altered
# directly by changing the Z component of the orgin vector
data_dir = os.path.join(dials_regression, "refinement_test_data",
"centroid")
experiments_path = os.path.join(data_dir,
"experiments_XPARM_REGULARIZED.json")
pickle_path = os.path.join(data_dir, "spot_1000_xds.pickle")
# load the experiments and spots
el = ExperimentListFactory.from_json_file(experiments_path,
check_format=False)
rt = flex.reflection_table.from_file(pickle_path)
# adjust the detector distance by -0.5 mm
detector = el[0].detector
panel = detector[0]
fast = panel.get_fast_axis()
slow = panel.get_slow_axis()
origin = panel.get_origin()
panel.set_frame(fast, slow, origin[0:2] + (origin[2] + 0.5, ))
# duplicate the experiment and adjust distance by +1 mm
e2 = deepcopy(el[0])
detector = e2.detector
panel = detector[0]
fast = panel.get_fast_axis()
slow = panel.get_slow_axis()
origin = panel.get_origin()
panel.set_frame(fast, slow, origin[0:2] + (origin[2] - 1.0, ))
# append to the experiment list and write out
el.append(e2)
el.as_json("foo.expt")
# duplicate the reflections and increment the experiment id
rt2 = deepcopy(rt)
rt2["id"] = rt2["id"] + 1
# concatenate reflections and write out
rt.extend(rt2)
rt.as_file("foo.refl")
# set up refinement, constraining the distance parameter
cmd = ("dials.refine foo.expt foo.refl "
"history=history.json refinement.parameterisation.detector."
"constraints.parameter=Dist scan_varying=False")
easy_run.fully_buffered(command=cmd).raise_if_errors()
# load refinement history
history = Journal.from_json_file("history.json")
ref_exp = ExperimentListFactory.from_json_file("refined.expt",
check_format=False)
# we expect 8 steps of constrained refinement
assert history.get_nrows() == 8
# get parameter vector from the final step
pvec = history["parameter_vector"][-1]
# the constrained parameters have indices 0 and 6 in this case. Check they
# are still exactly 1 mm apart
assert pvec[0] == pvec[6] - 1.0
# NB because the other detector parameters were not also constrained, the
# refined lab frame distances may not in fact differ by 1 mm. The constraint
# acts along the initial detector normal vector during composition of a new
# detector position. After refinement of tilt/twist type rotations,
# the final distances along the new normal vectors will change
det1, det2 = ref_exp.detectors()
p1 = det1[0]
p2 = det2[0]
assert approx_equal(p2.get_distance() - p1.get_distance(), 0.9987655)
def test2(dials_regression, tmpdir):
"""Run scan-varying refinement, comparing RMSD table with expected values.
This test automates what was manually done periodically and recorded in
dials_regression/refinement_test_data/centroid/README.txt"""
# use the i04_weak_data for this test
data_dir = os.path.join(dials_regression, "refinement_test_data",
"centroid")
experiments_path = os.path.join(data_dir,
"experiments_XPARM_REGULARIZED.json")
pickle_path = os.path.join(data_dir, "spot_all_xds.pickle")
for pth in (experiments_path, pickle_path):
assert os.path.exists(pth)
# scan-static refinement first to get refined.expt as start point
result = procrunner.run(
(
"dials.refine",
experiments_path,
pickle_path,
"scan_varying=False",
"reflections_per_degree=50",
"outlier.algorithm=null",
"close_to_spindle_cutoff=0.05",
),
working_directory=tmpdir,
)
assert not result.returncode and not result.stderr
result = procrunner.run(
(
"dials.refine",
"refined.expt",
pickle_path,
"scan_varying=true",
"output.history=history.json",
"reflections_per_degree=50",
"outlier.algorithm=null",
"close_to_spindle_cutoff=0.05",
"crystal.orientation.smoother.interval_width_degrees=36.0",
"crystal.unit_cell.smoother.interval_width_degrees=36.0",
"set_scan_varying_errors=True",
),
working_directory=tmpdir,
)
assert not result.returncode and not result.stderr
# load and check results
history = Journal.from_json_file(tmpdir.join("history.json").strpath)
expected_rmsds = [
(0.088488398, 0.114583571, 0.001460382),
(0.080489334, 0.086406517, 0.001284069),
(0.078835086, 0.086052630, 0.001195882),
(0.077476911, 0.086194611, 0.001161143),
(0.076755840, 0.086090630, 0.001157239),
(0.076586376, 0.085939462, 0.001155641),
(0.076603722, 0.085878953, 0.001155065),
(0.076611382, 0.085862959, 0.001154863),
(0.076608732, 0.085856935, 0.001154384),
(0.076605731, 0.085852271, 0.001153858),
(0.076604576, 0.085852318, 0.001153643),
(0.076603981, 0.085854175, 0.001153594),
]
for a, b in zip(history["rmsd"], expected_rmsds):
assert a == pytest.approx(b, abs=1e-6)
# check that the used_in_refinement flag got set correctly
rt = flex.reflection_table.from_file(tmpdir.join("refined.refl").strpath)
uir = rt.get_flags(rt.flags.used_in_refinement)
assert uir.count(True) == history["num_reflections"][-1]
def test3(dials_regression, tmpdir):
"""Strict check for scan-varying refinement using automated outlier rejection
block width and interval width setting"""
# use the i04_weak_data for this test
data_dir = os.path.join(dials_regression, "refinement_test_data",
"centroid")
experiments_path = os.path.join(data_dir,
"experiments_XPARM_REGULARIZED.json")
pickle_path = os.path.join(data_dir, "spot_all_xds.pickle")
for pth in (experiments_path, pickle_path):
assert os.path.exists(pth)
result = procrunner.run(
(
"dials.refine",
experiments_path,
pickle_path,
"scan_varying=true",
"max_iterations=5",
"output.history=history.json",
"crystal.orientation.smoother.interval_width_degrees=auto",
"crystal.unit_cell.smoother.interval_width_degrees=auto",
),
working_directory=tmpdir,
)
assert not result.returncode and not result.stderr
# load and check results
history = Journal.from_json_file(tmpdir.join("history.json").strpath)
expected_rmsds = [
[0.619507829, 0.351326044, 0.006955399],
[0.174024575, 0.113486044, 0.004704006],
[0.098351363, 0.084052519, 0.002660408],
[0.069202909, 0.072796782, 0.001451734],
[0.064305277, 0.071560831, 0.001165639],
[0.062955462, 0.071315612, 0.001074453],
]
for a, b in zip(history["rmsd"], expected_rmsds):
assert a == pytest.approx(b, abs=1e-6)
# check the refined unit cell
ref_exp = ExperimentListFactory.from_json_file(
tmpdir.join("refined.expt").strpath, check_format=False)[0]
unit_cell = ref_exp.crystal.get_unit_cell().parameters()
assert unit_cell == pytest.approx(
[42.27482, 42.27482, 39.66893, 90.00000, 90.00000, 90.00000], abs=1e-3)
refined_refl = flex.reflection_table.from_file(
tmpdir.join("refined.refl").strpath)
# re-predict reflections using the refined experiments
predicted = flex.reflection_table.from_predictions_multi([ref_exp])
matched, reference, unmatched = predicted.match_with_reference(
refined_refl)
# assert most refined reflections are matched with predictions
assert reference.size() > (0.997 * refined_refl.size())
# second check with nearest neighbour matching that the predictions match up
ann = AnnAdaptor(data=predicted["xyzcal.px"].as_double(), dim=3, k=1)
ann.query(refined_refl["xyzcal.px"].as_double())
assert (ann.distances < 0.5).count(True) > (0.998 * refined_refl.size())
