def generate_reflections(self):
# Build a mock scan for a 3 degree sweep
from dxtbx.model.scan import scan_factory
sf = scan_factory()
self.scan = sf.make_scan(image_range = (1,1),
exposure_times = 0.1,
oscillation = (0, 3.0),
epochs = range(1),
deg = True)
sweep_range = self.scan.get_oscillation_range(deg=False)
# Create a scans ExperimentList, only for generating reflections
experiments = ExperimentList()
experiments.append(Experiment(
beam=self.beam, detector=self.detector, goniometer=self.gonio, scan=self.scan,
crystal=self.crystal, imageset=None))
# Create a ScansRayPredictor
ray_predictor = ScansRayPredictor(experiments, sweep_range)
# Generate rays - only to work out which hkls are predicted
resolution = 2.0
index_generator = IndexGenerator(self.crystal.get_unit_cell(),
space_group(space_group_symbols(1).hall()).type(),
resolution)
indices = index_generator.to_array()
rays = ray_predictor.predict(indices)
# Make a standard reflection_table and copy in the ray data
self.reflections = flex.reflection_table.empty_standard(len(rays))
self.reflections.update(rays)
return
def setup_models(args):
"""setup the experimental models"""
# Setup experimental models
master_phil = parse("""
include scope dials.test.algorithms.refinement.geometry_phil
""", process_includes=True)
models = setup_geometry.Extract(master_phil, cmdline_args = args)
detector = models.detector
goniometer = models.goniometer
crystal = models.crystal
beam = models.beam
# Build a mock scan for a 180 degree sweep
sf = scan_factory()
scan = sf.make_scan(image_range = (1,180),
exposure_times = 0.1,
oscillation = (0, 1.0),
epochs = range(180),
deg = True)
sweep_range = scan.get_oscillation_range(deg=False)
im_width = scan.get_oscillation(deg=False)[1]
assert sweep_range == (0., pi)
assert approx_equal(im_width, 1.0 * pi / 180.)
experiments = ExperimentList()
experiments.append(Experiment(
beam=beam, detector=detector, goniometer=goniometer,
scan=scan, crystal=crystal, imageset=None))
return experiments
def create_models(self, cmdline_overrides=None):
if cmdline_overrides is None:
cmdline_overrides = []
overrides = """geometry.parameters.crystal.a.length.range = 10 50
geometry.parameters.crystal.b.length.range = 10 50
geometry.parameters.crystal.c.length.range = 10 50"""
master_phil = parse("""
include scope dials.test.algorithms.refinement.geometry_phil
""", process_includes=True)
# Extract models
models = Extract(master_phil, overrides, cmdline_args = cmdline_overrides)
self.detector = models.detector
self.goniometer = models.goniometer
self.crystal = models.crystal
self.beam = models.beam
# Make a scan of 1-360 * 0.5 deg images
sf = scan_factory()
self.scan = sf.make_scan((1,360), 0.5, (0, 0.5), range(360))
# Generate an ExperimentList
self.experiments = ExperimentList()
self.experiments.append(Experiment(
beam=self.beam, detector=self.detector, goniometer=self.goniometer,
scan=self.scan, crystal=self.crystal, imageset=None))
# Create a reflection predictor for the experiments
self.ref_predictor = ExperimentsPredictor(self.experiments)
# Create scan-varying parameterisations of these models, with 5 samples
self.det_param = ScanVaryingDetectorParameterisationSinglePanel(
self.detector, self.scan.get_array_range(), 5)
self.s0_param = ScanVaryingBeamParameterisation(
self.beam, self.scan.get_array_range(), 5, self.goniometer)
self.xlo_param = ScanVaryingCrystalOrientationParameterisation(
self.crystal, self.scan.get_array_range(), 5)
self.xluc_param = ScanVaryingCrystalUnitCellParameterisation(
self.crystal, self.scan.get_array_range(), 5)
return
def generate_reflections(self):
# Build a mock scan for a 3 degree sweep
from dxtbx.model.scan import scan_factory
sf = scan_factory()
self.scan = sf.make_scan(image_range=(1, 1),
exposure_times=0.1,
oscillation=(0, 3.0),
epochs=range(1),
deg=True)
sweep_range = self.scan.get_oscillation_range(deg=False)
# Create a scans ExperimentList, only for generating reflections
experiments = ExperimentList()
experiments.append(
Experiment(beam=self.beam,
detector=self.detector,
goniometer=self.gonio,
scan=self.scan,
crystal=self.crystal,
imageset=None))
# Create a ScansRayPredictor
ray_predictor = ScansRayPredictor(experiments, sweep_range)
# Generate rays - only to work out which hkls are predicted
resolution = 2.0
index_generator = IndexGenerator(
self.crystal.get_unit_cell(),
space_group(space_group_symbols(1).hall()).type(), resolution)
indices = index_generator.to_array()
rays = ray_predictor(indices)
# Make a standard reflection_table and copy in the ray data
self.reflections = flex.reflection_table.empty_standard(len(rays))
self.reflections.update(rays)
return
def test1():
'''Simple test with a single triclinic crystal restrained to a target unit cell'''
from math import pi
from random import gauss
from dials.test.algorithms.refinement.setup_geometry import Extract
from dxtbx.model.experiment.experiment_list import ExperimentList, Experiment
#### Import model parameterisations
from dials.algorithms.refinement.parameterisation.prediction_parameters import \
XYPhiPredictionParameterisation
from dials.algorithms.refinement.parameterisation.detector_parameters import \
DetectorParameterisationSinglePanel
from dials.algorithms.refinement.parameterisation.beam_parameters import \
BeamParameterisation
from dials.algorithms.refinement.parameterisation.crystal_parameters import \
CrystalOrientationParameterisation, \
CrystalUnitCellParameterisation
overrides = """geometry.parameters.crystal.a.length.range = 10 50
geometry.parameters.crystal.b.length.range = 10 50
geometry.parameters.crystal.c.length.range = 10 50"""
master_phil = parse("""
include scope dials.test.algorithms.refinement.geometry_phil
""", process_includes=True)
models = Extract(master_phil, overrides)
mydetector = models.detector
mygonio = models.goniometer
mycrystal = models.crystal
mybeam = models.beam
# Build a mock scan for a 72 degree sweep
sweep_range = (0., pi/5.)
from dxtbx.model.scan import scan_factory
sf = scan_factory()
myscan = sf.make_scan(image_range = (1,720),
exposure_times = 0.1,
oscillation = (0, 0.1),
epochs = range(720),
deg = True)
# Create parameterisations of these models
det_param = DetectorParameterisationSinglePanel(mydetector)
s0_param = BeamParameterisation(mybeam, mygonio)
xlo_param = CrystalOrientationParameterisation(mycrystal)
xluc_param = CrystalUnitCellParameterisation(mycrystal)
# Create an ExperimentList
experiments = ExperimentList()
experiments.append(Experiment(
beam=mybeam, detector=mydetector, goniometer=mygonio, scan=myscan,
crystal=mycrystal, imageset=None))
# Build a prediction parameterisation
pred_param = XYPhiPredictionParameterisation(experiments,
detector_parameterisations = [det_param],
beam_parameterisations = [s0_param],
xl_orientation_parameterisations = [xlo_param],
xl_unit_cell_parameterisations = [xluc_param])
# Build a restraints parameterisation
rp = RestraintsParameterisation(detector_parameterisations = [det_param],
beam_parameterisations = [s0_param],
xl_orientation_parameterisations = [xlo_param],
xl_unit_cell_parameterisations = [xluc_param])
# make a unit cell target
sigma = 1.
uc = mycrystal.get_unit_cell().parameters()
target_uc = [gauss(e, sigma) for e in uc]
rp.add_restraints_to_target_xl_unit_cell(experiment_id=0, values=target_uc,
sigma=[sigma]*6)
# get analytical values and gradients
vals, grads, weights = rp.get_residuals_gradients_and_weights()
# get finite difference gradients
p_vals = pred_param.get_param_vals()
deltas = [1.e-7] * len(p_vals)
fd_grad=[]
for i in range(len(deltas)):
val = p_vals[i]
p_vals[i] -= deltas[i] / 2.
pred_param.set_param_vals(p_vals)
rev_state, foo, bar = rp.get_residuals_gradients_and_weights()
rev_state = flex.double(rev_state)
p_vals[i] += deltas[i]
pred_param.set_param_vals(p_vals)
fwd_state, foo, bar = rp.get_residuals_gradients_and_weights()
fwd_state = flex.double(fwd_state)
p_vals[i] = val
fd = (fwd_state - rev_state) / deltas[i]
fd_grad.append(fd)
# for comparison, fd_grad is a list of flex.doubles, each of which corresponds
# to a column of the sparse matrix grads.
for i, fd in enumerate(fd_grad):
# extract dense column from the sparse matrix
an = grads.col(i).as_dense_vector()
assert approx_equal(an, fd, eps=1e-5)
print "OK"
args = sys.argv[1:]
master_phil = parse("""
include scope dials.test.algorithms.refinement.geometry_phil
include scope dials.test.algorithms.refinement.minimiser_phil
""", process_includes=True)
models = setup_geometry.Extract(master_phil, cmdline_args = args)
mydetector = models.detector
mygonio = models.goniometer
mycrystal = models.crystal
mybeam = models.beam
# Build a mock scan for a 180 degree sweep
sf = scan_factory()
myscan = sf.make_scan(image_range = (1,1800),
exposure_times = 0.1,
oscillation = (0, 0.1),
epochs = range(1800),
deg = True)
sweep_range = myscan.get_oscillation_range(deg=False)
temp = myscan.get_oscillation(deg=False)
im_width = temp[1] - temp[0]
assert sweep_range == (0., pi)
assert approx_equal(im_width, 0.1 * pi / 180.)
# Build an experiment list
experiments = ExperimentList()
experiments.append(Experiment(
beam=mybeam, detector=mydetector, goniometer=mygonio,
det_param = DetectorParameterisationSinglePanel(mydetector)
s0_param = BeamParameterisation(mybeam, mygonio)
xlo_param = CrystalOrientationParameterisation(mycrystal)
xluc_param = CrystalUnitCellParameterisation(mycrystal)
# Fix beam to the X-Z plane (imgCIF geometry), fix wavelength
s0_param.set_fixed([True, False, True])
########################################################################
# Link model parameterisations together into a parameterisation of the #
# prediction equation #
########################################################################
# Build a mock scan for a 180 degree sweep
sf = scan_factory()
myscan = sf.make_scan(image_range=(1, 1800),
exposure_times=0.1,
oscillation=(0, 0.1),
epochs=range(1800),
deg=True)
# Build an ExperimentList
experiments = ExperimentList()
experiments.append(
Experiment(beam=mybeam,
detector=mydetector,
goniometer=mygonio,
scan=myscan,
crystal=mycrystal,
imageset=None))
def test_fd_derivatives():
'''Test derivatives of the prediction equation'''
from libtbx.phil import parse
# Import model builder
from setup_geometry import Extract
# Imports for reflection prediction
from dials.algorithms.spot_prediction import IndexGenerator, ray_intersection
from dxtbx.model.experiment.experiment_list import ExperimentList, Experiment
from dials.algorithms.refinement.prediction import ScansRayPredictor, \
ExperimentsPredictor
# Create models
overrides = """geometry.parameters.crystal.a.length.range = 10 50
geometry.parameters.crystal.b.length.range = 10 50
geometry.parameters.crystal.c.length.range = 10 50"""
master_phil = parse("""
include scope dials.test.algorithms.refinement.geometry_phil
""", process_includes=True)
models = Extract(master_phil, overrides)
mydetector = models.detector
mygonio = models.goniometer
mycrystal = models.crystal
mybeam = models.beam
# Build a mock scan for a 72 degree sweep
sweep_range = (0., pi/5.)
from dxtbx.model.scan import scan_factory
sf = scan_factory()
myscan = sf.make_scan(image_range = (1,720),
exposure_times = 0.1,
oscillation = (0, 0.1),
epochs = range(720),
deg = True)
# Create a parameterisation of the crystal unit cell
from dials.algorithms.refinement.parameterisation.crystal_parameters import \
CrystalUnitCellParameterisation
xluc_param = CrystalUnitCellParameterisation(mycrystal)
# Create an ExperimentList
experiments = ExperimentList()
experiments.append(Experiment(
beam=mybeam, detector=mydetector, goniometer=mygonio, scan=myscan,
crystal=mycrystal, imageset=None))
# Build a prediction parameterisation for two theta prediction
pred_param = TwoThetaPredictionParameterisation(experiments,
detector_parameterisations = None,
beam_parameterisations = None,
xl_orientation_parameterisations = None,
xl_unit_cell_parameterisations = [xluc_param])
# Generate some reflections
obs_refs, ref_predictor = generate_reflections(experiments)
# Build a ReflectionManager with overloads for handling 2theta residuals
refman = TwoThetaReflectionManager(obs_refs, experiments, outlier_detector=None)
# Build a TwoThetaExperimentsPredictor
ref_predictor = TwoThetaExperimentsPredictor(experiments)
# Make a target for the least squares 2theta residual
target = TwoThetaTarget(experiments, ref_predictor, refman, pred_param)
# Keep only reflections that pass inclusion criteria and have predictions
reflections = refman.get_matches()
# Get analytical gradients
an_grads = pred_param.get_gradients(reflections)
# Get finite difference gradients
p_vals = pred_param.get_param_vals()
deltas = [1.e-7] * len(p_vals)
for i in range(len(deltas)):
val = p_vals[i]
p_vals[i] -= deltas[i] / 2.
pred_param.set_param_vals(p_vals)
target.predict()
reflections = refman.get_matches()
rev_state = reflections['2theta_resid'].deep_copy()
p_vals[i] += deltas[i]
pred_param.set_param_vals(p_vals)
target.predict()
reflections = refman.get_matches()
fwd_state = reflections['2theta_resid'].deep_copy()
p_vals[i] = val
fd = (fwd_state - rev_state)
fd /= deltas[i]
# compare with analytical calculation
assert approx_equal(fd, an_grads[i]["d2theta_dp"], eps=1.e-6)
# return to the initial state
pred_param.set_param_vals(p_vals)
return
def test_refinement():
'''Test a refinement run'''
dials_regression = libtbx.env.find_in_repositories(
relative_path="dials_regression",
test=os.path.isdir)
# Get a beam and detector from a datablock. This one has a CS-PAD, but that
# is irrelevant
data_dir = os.path.join(dials_regression, "refinement_test_data",
"hierarchy_test")
datablock_path = os.path.join(data_dir, "datablock.json")
assert os.path.exists(datablock_path)
# load models
from dxtbx.datablock import DataBlockFactory
datablock = DataBlockFactory.from_serialized_format(datablock_path, check_format=False)
im_set = datablock[0].extract_imagesets()[0]
from copy import deepcopy
detector = deepcopy(im_set.get_detector())
beam = im_set.get_beam()
# Invent a crystal, goniometer and scan for this test
from dxtbx.model.crystal import crystal_model
crystal = crystal_model((40.,0.,0.) ,(0.,40.,0.), (0.,0.,40.),
space_group_symbol = "P1")
orig_xl = deepcopy(crystal)
from dxtbx.model.experiment import goniometer_factory
goniometer = goniometer_factory.known_axis((1., 0., 0.))
# Build a mock scan for a 180 degree sweep
from dxtbx.model.scan import scan_factory
sf = scan_factory()
scan = sf.make_scan(image_range = (1,1800),
exposure_times = 0.1,
oscillation = (0, 0.1),
epochs = range(1800),
deg = True)
sweep_range = scan.get_oscillation_range(deg=False)
im_width = scan.get_oscillation(deg=False)[1]
assert sweep_range == (0., pi)
assert approx_equal(im_width, 0.1 * pi / 180.)
from dxtbx.model.experiment.experiment_list import ExperimentList, Experiment
# Build an experiment list
experiments = ExperimentList()
experiments.append(Experiment(
beam=beam, detector=detector, goniometer=goniometer,
scan=scan, crystal=crystal, imageset=None))
# simulate some reflections
refs, _ = generate_reflections(experiments)
# change unit cell a bit (=0.1 Angstrom length upsets, 0.1 degree of
# alpha and beta angles)
from dials.algorithms.refinement.parameterisation.crystal_parameters import \
CrystalUnitCellParameterisation
xluc_param = CrystalUnitCellParameterisation(crystal)
xluc_p_vals = xluc_param.get_param_vals()
cell_params = crystal.get_unit_cell().parameters()
cell_params = [a + b for a, b in zip(cell_params, [0.1, -0.1, 0.1, 0.1,
-0.1, 0.0])]
from cctbx.uctbx import unit_cell
from rstbx.symmetry.constraints.parameter_reduction import \
symmetrize_reduce_enlarge
from scitbx import matrix
new_uc = unit_cell(cell_params)
newB = matrix.sqr(new_uc.fractionalization_matrix()).transpose()
S = symmetrize_reduce_enlarge(crystal.get_space_group())
S.set_orientation(orientation=newB)
X = tuple([e * 1.e5 for e in S.forward_independent_parameters()])
xluc_param.set_param_vals(X)
# reparameterise the crystal at the perturbed geometry
xluc_param = CrystalUnitCellParameterisation(crystal)
# Dummy parameterisations for other models
beam_param = None
xlo_param = None
det_param = None
# parameterisation of the prediction equation
from dials.algorithms.refinement.parameterisation.parameter_report import \
ParameterReporter
pred_param = TwoThetaPredictionParameterisation(experiments,
det_param, beam_param, xlo_param, [xluc_param])
param_reporter = ParameterReporter(det_param, beam_param,
xlo_param, [xluc_param])
# reflection manager
refman = TwoThetaReflectionManager(refs, experiments, nref_per_degree=20,
verbosity=2)
# reflection predictor
ref_predictor = TwoThetaExperimentsPredictor(experiments)
# target function
target = TwoThetaTarget(experiments, ref_predictor, refman, pred_param)
# minimisation engine
from dials.algorithms.refinement.engine \
import LevenbergMarquardtIterations as Refinery
refinery = Refinery(target = target,
prediction_parameterisation = pred_param,
log = None,
verbosity = 0,
track_step = False,
track_gradient = False,
track_parameter_correlation = False,
max_iterations = 20)
# Refiner
from dials.algorithms.refinement.refiner import Refiner
refiner = Refiner(reflections=refs,
experiments=experiments,
pred_param=pred_param,
param_reporter=param_reporter,
refman=refman,
target=target,
refinery=refinery,
verbosity=1)
history = refiner.run()
# compare crystal with original crystal
refined_xl = refiner.get_experiments()[0].crystal
#print refined_xl
assert refined_xl.is_similar_to(orig_xl, uc_rel_length_tolerance=0.001,
uc_abs_angle_tolerance=0.01)
#print "Unit cell esds:"
#print refined_xl.get_cell_parameter_sd()
return
def run(verbose = False):
# Build models, with a larger crystal than default in order to get plenty of
# reflections on the 'still' image
overrides = """
geometry.parameters.crystal.a.length.range=40 50;
geometry.parameters.crystal.b.length.range=40 50;
geometry.parameters.crystal.c.length.range=40 50;
geometry.parameters.random_seed = 42"""
master_phil = parse("""
include scope dials.test.algorithms.refinement.geometry_phil
""", process_includes=True)
models = Extract(master_phil, overrides)
mydetector = models.detector
mygonio = models.goniometer
mycrystal = models.crystal
mybeam = models.beam
# Build a mock scan for a 3 degree sweep
from dxtbx.model.scan import scan_factory
sf = scan_factory()
myscan = sf.make_scan(image_range = (1,1),
exposure_times = 0.1,
oscillation = (0, 3.0),
epochs = range(1),
deg = True)
sweep_range = myscan.get_oscillation_range(deg=False)
# Create parameterisations of these models
det_param = DetectorParameterisationSinglePanel(mydetector)
s0_param = BeamParameterisation(mybeam, mygonio)
xlo_param = CrystalOrientationParameterisation(mycrystal)
xluc_param = CrystalUnitCellParameterisation(mycrystal)
# Create a scans ExperimentList, only for generating reflections
experiments = ExperimentList()
experiments.append(Experiment(
beam=mybeam, detector=mydetector, goniometer=mygonio, scan=myscan,
crystal=mycrystal, imageset=None))
# Create a stills ExperimentList
stills_experiments = ExperimentList()
stills_experiments.append(Experiment(
beam=mybeam, detector=mydetector, crystal=mycrystal, imageset=None))
# Generate rays - only to work out which hkls are predicted
ray_predictor = ScansRayPredictor(experiments, sweep_range)
resolution = 2.0
index_generator = IndexGenerator(mycrystal.get_unit_cell(),
space_group(space_group_symbols(1).hall()).type(),
resolution)
indices = index_generator.to_array()
rays = ray_predictor.predict(indices)
# Make a standard reflection_table and copy in the ray data
reflections = flex.reflection_table.empty_standard(len(rays))
reflections.update(rays)
# Build a standard prediction parameterisation for the stills experiment to do
# FD calculation (not used for its analytical gradients)
pred_param = StillsPredictionParameterisation(stills_experiments,
detector_parameterisations = [det_param],
beam_parameterisations = [s0_param],
xl_orientation_parameterisations = [xlo_param],
xl_unit_cell_parameterisations = [xluc_param])
# Make a managed SphericalRelpStillsReflectionPredictor reflection predictor
# for the first (only) experiment
ref_predictor = Predictor(stills_experiments)
# Predict these reflections in place. Must do this ahead of calculating
# the analytical gradients so quantities like s1 are correct
ref_predictor.update()
ref_predictor.predict(reflections)
# calculate analytical gradients
ag = AnalyticalGradients(stills_experiments,
detector_parameterisation=det_param,
beam_parameterisation=s0_param,
xl_orientation_parameterisation=xlo_param,
xl_unit_cell_parameterisation=xluc_param)
an_grads = ag.get_beam_gradients(reflections)
an_grads.update(ag.get_crystal_orientation_gradients(reflections))
an_grads.update(ag.get_crystal_unit_cell_gradients(reflections))
# get finite difference gradients
p_vals = pred_param.get_param_vals()
deltas = [1.e-7] * len(p_vals)
fd_grads = []
p_names = pred_param.get_param_names()
for i in range(len(deltas)):
# save parameter value
val = p_vals[i]
# calc reverse state
p_vals[i] -= deltas[i] / 2.
pred_param.set_param_vals(p_vals)
ref_predictor.update()
ref_predictor.predict(reflections)
x, y, _ = reflections['xyzcal.mm'].deep_copy().parts()
delpsi = reflections['delpsical.rad'].deep_copy()
s1 = reflections['s1'].deep_copy()
rev_state = s1
# calc forward state
p_vals[i] += deltas[i]
pred_param.set_param_vals(p_vals)
ref_predictor.update()
ref_predictor.predict(reflections)
x, y, _ = reflections['xyzcal.mm'].deep_copy().parts()
delpsi = reflections['delpsical.rad'].deep_copy()
s1 = reflections['s1'].deep_copy()
fwd_state = s1
# reset parameter to saved value
p_vals[i] = val
# finite difference - currently for s1 only
fd = (fwd_state - rev_state)
inv_delta = 1. / deltas[i]
s1_grads = fd * inv_delta
# store gradients
fd_grads.append({'name':p_names[i], 'ds1':s1_grads})
# return to the initial state
pred_param.set_param_vals(p_vals)
for i, fd_grad in enumerate(fd_grads):
## compare FD with analytical calculations
if verbose: print "\n\nParameter {0}: {1}". format(i, fd_grad['name'])
print "d[s1]/dp for the first reflection"
print 'finite diff', fd_grad['ds1'][0]
try:
an_grad = an_grads[fd_grad['name']]
except KeyError:
continue
print 'checking analytical vs finite difference gradients for s1'
for a, b in zip(fd_grad['ds1'], an_grad['ds1']):
assert approx_equal(a, b)
print 'OK'
def test1():
dials_regression = libtbx.env.find_in_repositories(
relative_path="dials_regression",
test=os.path.isdir)
# use a datablock that contains a CS-PAD detector description
data_dir = os.path.join(dials_regression, "refinement_test_data",
"hierarchy_test")
datablock_path = os.path.join(data_dir, "datablock.json")
assert os.path.exists(datablock_path)
# load models
from dxtbx.datablock import DataBlockFactory
datablock = DataBlockFactory.from_serialized_format(datablock_path, check_format=False)
im_set = datablock[0].extract_imagesets()[0]
from copy import deepcopy
detector = deepcopy(im_set.get_detector())
beam = im_set.get_beam()
# we'll invent a crystal, goniometer and scan for this test
from dxtbx.model.crystal import crystal_model
crystal = crystal_model((40.,0.,0.) ,(0.,40.,0.), (0.,0.,40.),
space_group_symbol = "P1")
from dxtbx.model.experiment import goniometer_factory
goniometer = goniometer_factory.known_axis((1., 0., 0.))
# Build a mock scan for a 180 degree sweep
from dxtbx.model.scan import scan_factory
sf = scan_factory()
scan = sf.make_scan(image_range = (1,1800),
exposure_times = 0.1,
oscillation = (0, 0.1),
epochs = range(1800),
deg = True)
sweep_range = scan.get_oscillation_range(deg=False)
im_width = scan.get_oscillation(deg=False)[1]
assert sweep_range == (0., pi)
assert approx_equal(im_width, 0.1 * pi / 180.)
from dxtbx.model.experiment.experiment_list import ExperimentList, Experiment
# Build an experiment list
experiments = ExperimentList()
experiments.append(Experiment(
beam=beam, detector=detector, goniometer=goniometer,
scan=scan, crystal=crystal, imageset=None))
# simulate some reflections
refs, ref_predictor = generate_reflections(experiments)
# move the detector quadrants apart by 2mm both horizontally and vertically
from dials.algorithms.refinement.parameterisation \
import DetectorParameterisationHierarchical
det_param = DetectorParameterisationHierarchical(detector, level=1)
det_p_vals = det_param.get_param_vals()
p_vals = list(det_p_vals)
p_vals[1] += 2
p_vals[2] -= 2
p_vals[7] += 2
p_vals[8] += 2
p_vals[13] -= 2
p_vals[14] += 2
p_vals[19] -= 2
p_vals[20] -= 2
det_param.set_param_vals(p_vals)
# reparameterise the detector at the new perturbed geometry
det_param = DetectorParameterisationHierarchical(detector, level=1)
# parameterise other models
from dials.algorithms.refinement.parameterisation.beam_parameters import \
BeamParameterisation
from dials.algorithms.refinement.parameterisation.crystal_parameters import \
CrystalOrientationParameterisation, CrystalUnitCellParameterisation
beam_param = BeamParameterisation(beam, goniometer)
xlo_param = CrystalOrientationParameterisation(crystal)
xluc_param = CrystalUnitCellParameterisation(crystal)
# fix beam
beam_param.set_fixed([True]*3)
# fix crystal
xluc_param.set_fixed([True]*6)
xlo_param.set_fixed([True]*3)
# parameterisation of the prediction equation
from dials.algorithms.refinement.parameterisation.prediction_parameters import \
XYPhiPredictionParameterisation
from dials.algorithms.refinement.parameterisation.parameter_report import \
ParameterReporter
pred_param = XYPhiPredictionParameterisation(experiments,
[det_param], [beam_param], [xlo_param], [xluc_param])
param_reporter = ParameterReporter([det_param], [beam_param],
[xlo_param], [xluc_param])
# reflection manager and target function
from dials.algorithms.refinement.target import \
LeastSquaresPositionalResidualWithRmsdCutoff
from dials.algorithms.refinement.reflection_manager import ReflectionManager
refman = ReflectionManager(refs, experiments, nref_per_degree=20)
# set a very tight rmsd target of 1/10000 of a pixel
target = LeastSquaresPositionalResidualWithRmsdCutoff(experiments,
ref_predictor, refman, pred_param, restraints_parameterisation=None,
frac_binsize_cutoff=0.0001)
# minimisation engine
from dials.algorithms.refinement.engine \
import LevenbergMarquardtIterations as Refinery
refinery = Refinery(target = target,
prediction_parameterisation = pred_param,
log = None,
verbosity = 0,
track_step = False,
track_gradient = False,
track_parameter_correlation = False,
max_iterations = 20)
# Refiner
from dials.algorithms.refinement.refiner import Refiner
refiner = Refiner(reflections=refs,
experiments=experiments,
pred_param=pred_param,
param_reporter=param_reporter,
refman=refman,
target=target,
refinery=refinery,
verbosity=0)
history = refiner.run()
assert history.reason_for_termination == "RMSD target achieved"
#compare detector with original detector
orig_det = im_set.get_detector()
refined_det = refiner.get_experiments()[0].detector
from scitbx import matrix
import math
for op, rp in zip(orig_det, refined_det):
# compare the origin vectors by...
o1 = matrix.col(op.get_origin())
o2 = matrix.col(rp.get_origin())
# ...their relative lengths
assert approx_equal(
math.fabs(o1.length() - o2.length()) / o1.length(), 0, eps=1e-5)
# ...the angle between them
assert approx_equal(o1.accute_angle(o2), 0, eps=1e-5)
print "OK"
return
def test1():
dials_regression = libtbx.env.find_in_repositories(
relative_path="dials_regression", test=os.path.isdir)
# use a datablock that contains a CS-PAD detector description
data_dir = os.path.join(dials_regression, "refinement_test_data",
"hierarchy_test")
datablock_path = os.path.join(data_dir, "datablock.json")
assert os.path.exists(datablock_path)
# load models
from dxtbx.datablock import DataBlockFactory
datablock = DataBlockFactory.from_serialized_format(datablock_path,
check_format=False)
im_set = datablock[0].extract_imagesets()[0]
from copy import deepcopy
detector = deepcopy(im_set.get_detector())
beam = im_set.get_beam()
# we'll invent a crystal, goniometer and scan for this test
from dxtbx.model.crystal import crystal_model
crystal = crystal_model((40., 0., 0.), (0., 40., 0.), (0., 0., 40.),
space_group_symbol="P1")
from dxtbx.model.experiment import goniometer_factory
goniometer = goniometer_factory.known_axis((1., 0., 0.))
# Build a mock scan for a 180 degree sweep
from dxtbx.model.scan import scan_factory
sf = scan_factory()
scan = sf.make_scan(image_range=(1, 1800),
exposure_times=0.1,
oscillation=(0, 0.1),
epochs=range(1800),
deg=True)
sweep_range = scan.get_oscillation_range(deg=False)
im_width = scan.get_oscillation(deg=False)[1]
assert sweep_range == (0., pi)
assert approx_equal(im_width, 0.1 * pi / 180.)
from dxtbx.model.experiment.experiment_list import ExperimentList, Experiment
# Build an experiment list
experiments = ExperimentList()
experiments.append(
Experiment(beam=beam,
detector=detector,
goniometer=goniometer,
scan=scan,
crystal=crystal,
imageset=None))
# simulate some reflections
refs, ref_predictor = generate_reflections(experiments)
# move the detector quadrants apart by 2mm both horizontally and vertically
from dials.algorithms.refinement.parameterisation \
import DetectorParameterisationHierarchical
det_param = DetectorParameterisationHierarchical(detector, level=1)
det_p_vals = det_param.get_param_vals()
p_vals = list(det_p_vals)
p_vals[1] += 2
p_vals[2] -= 2
p_vals[7] += 2
p_vals[8] += 2
p_vals[13] -= 2
p_vals[14] += 2
p_vals[19] -= 2
p_vals[20] -= 2
det_param.set_param_vals(p_vals)
# reparameterise the detector at the new perturbed geometry
det_param = DetectorParameterisationHierarchical(detector, level=1)
# parameterise other models
from dials.algorithms.refinement.parameterisation.beam_parameters import \
BeamParameterisation
from dials.algorithms.refinement.parameterisation.crystal_parameters import \
CrystalOrientationParameterisation, CrystalUnitCellParameterisation
beam_param = BeamParameterisation(beam, goniometer)
xlo_param = CrystalOrientationParameterisation(crystal)
xluc_param = CrystalUnitCellParameterisation(crystal)
# fix beam
beam_param.set_fixed([True] * 3)
# fix crystal
xluc_param.set_fixed([True] * 6)
xlo_param.set_fixed([True] * 3)
# parameterisation of the prediction equation
from dials.algorithms.refinement.parameterisation.prediction_parameters import \
XYPhiPredictionParameterisation
from dials.algorithms.refinement.parameterisation.parameter_report import \
ParameterReporter
pred_param = XYPhiPredictionParameterisation(experiments, [det_param],
[beam_param], [xlo_param],
[xluc_param])
param_reporter = ParameterReporter([det_param], [beam_param], [xlo_param],
[xluc_param])
# reflection manager and target function
from dials.algorithms.refinement.target import \
LeastSquaresPositionalResidualWithRmsdCutoff
from dials.algorithms.refinement.reflection_manager import ReflectionManager
refman = ReflectionManager(refs, experiments, nref_per_degree=20)
# set a very tight rmsd target of 1/10000 of a pixel
target = LeastSquaresPositionalResidualWithRmsdCutoff(
experiments,
ref_predictor,
refman,
pred_param,
restraints_parameterisation=None,
frac_binsize_cutoff=0.0001)
# minimisation engine
from dials.algorithms.refinement.engine \
import LevenbergMarquardtIterations as Refinery
refinery = Refinery(target=target,
prediction_parameterisation=pred_param,
log=None,
verbosity=0,
track_step=False,
track_gradient=False,
track_parameter_correlation=False,
max_iterations=20)
# Refiner
from dials.algorithms.refinement.refiner import Refiner
refiner = Refiner(reflections=refs,
experiments=experiments,
pred_param=pred_param,
param_reporter=param_reporter,
refman=refman,
target=target,
refinery=refinery,
verbosity=0)
history = refiner.run()
assert history.reason_for_termination == "RMSD target achieved"
#compare detector with original detector
orig_det = im_set.get_detector()
refined_det = refiner.get_experiments()[0].detector
from scitbx import matrix
import math
for op, rp in zip(orig_det, refined_det):
# compare the origin vectors by...
o1 = matrix.col(op.get_origin())
o2 = matrix.col(rp.get_origin())
# ...their relative lengths
assert approx_equal(math.fabs(o1.length() - o2.length()) / o1.length(),
0,
eps=1e-5)
# ...the angle between them
assert approx_equal(o1.accute_angle(o2), 0, eps=1e-5)
print "OK"
return
def test1():
'''Simple test with a single triclinic crystal restrained to a target unit cell'''
from math import pi
from random import gauss
from dials.test.algorithms.refinement.setup_geometry import Extract
from dxtbx.model.experiment.experiment_list import ExperimentList, Experiment
#### Import model parameterisations
from dials.algorithms.refinement.parameterisation.prediction_parameters import \
XYPhiPredictionParameterisation
from dials.algorithms.refinement.parameterisation.detector_parameters import \
DetectorParameterisationSinglePanel
from dials.algorithms.refinement.parameterisation.beam_parameters import \
BeamParameterisation
from dials.algorithms.refinement.parameterisation.crystal_parameters import \
CrystalOrientationParameterisation, \
CrystalUnitCellParameterisation
overrides = """geometry.parameters.crystal.a.length.range = 10 50
geometry.parameters.crystal.b.length.range = 10 50
geometry.parameters.crystal.c.length.range = 10 50"""
master_phil = parse("""
include scope dials.test.algorithms.refinement.geometry_phil
""",
process_includes=True)
models = Extract(master_phil, overrides)
mydetector = models.detector
mygonio = models.goniometer
mycrystal = models.crystal
mybeam = models.beam
# Build a mock scan for a 72 degree sweep
sweep_range = (0., pi / 5.)
from dxtbx.model.scan import scan_factory
sf = scan_factory()
myscan = sf.make_scan(image_range=(1, 720),
exposure_times=0.1,
oscillation=(0, 0.1),
epochs=range(720),
deg=True)
# Create parameterisations of these models
det_param = DetectorParameterisationSinglePanel(mydetector)
s0_param = BeamParameterisation(mybeam, mygonio)
xlo_param = CrystalOrientationParameterisation(mycrystal)
xluc_param = CrystalUnitCellParameterisation(mycrystal)
# Create an ExperimentList
experiments = ExperimentList()
experiments.append(
Experiment(beam=mybeam,
detector=mydetector,
goniometer=mygonio,
scan=myscan,
crystal=mycrystal,
imageset=None))
# Build a prediction parameterisation
pred_param = XYPhiPredictionParameterisation(
experiments,
detector_parameterisations=[det_param],
beam_parameterisations=[s0_param],
xl_orientation_parameterisations=[xlo_param],
xl_unit_cell_parameterisations=[xluc_param])
# Build a restraints parameterisation
rp = RestraintsParameterisation(
detector_parameterisations=[det_param],
beam_parameterisations=[s0_param],
xl_orientation_parameterisations=[xlo_param],
xl_unit_cell_parameterisations=[xluc_param])
# make a unit cell target
sigma = 1.
uc = mycrystal.get_unit_cell().parameters()
target_uc = [gauss(e, sigma) for e in uc]
rp.add_restraints_to_target_xl_unit_cell(experiment_id=0,
values=target_uc,
sigma=[sigma] * 6)
# get analytical values and gradients
vals, grads, weights = rp.get_residuals_gradients_and_weights()
# get finite difference gradients
p_vals = pred_param.get_param_vals()
deltas = [1.e-7] * len(p_vals)
fd_grad = []
for i in range(len(deltas)):
val = p_vals[i]
p_vals[i] -= deltas[i] / 2.
pred_param.set_param_vals(p_vals)
rev_state, foo, bar = rp.get_residuals_gradients_and_weights()
rev_state = flex.double(rev_state)
p_vals[i] += deltas[i]
pred_param.set_param_vals(p_vals)
fwd_state, foo, bar = rp.get_residuals_gradients_and_weights()
fwd_state = flex.double(fwd_state)
p_vals[i] = val
fd = (fwd_state - rev_state) / deltas[i]
fd_grad.append(fd)
# for comparison, fd_grad is a list of flex.doubles, each of which corresponds
# to a column of the sparse matrix grads.
for i, fd in enumerate(fd_grad):
# extract dense column from the sparse matrix
an = grads.col(i).as_dense_vector()
assert approx_equal(an, fd, eps=1e-5)
print "OK"
