def tc():
test = _Test()
# Predict the reflections in place and put in a reflection manager
ref_predictor = StillsExperimentsPredictor(test.stills_experiments)
ref_predictor(test.reflections)
test.refman = ReflectionManagerFactory.from_parameters_reflections_experiments(
refman_phil_scope.extract(),
test.reflections,
test.stills_experiments,
do_stills=True,
)
test.refman.finalise()
# Build a prediction parameterisation for the stills experiment
test.pred_param = StillsPredictionParameterisation(
test.stills_experiments,
detector_parameterisations=[test.det_param],
beam_parameterisations=[test.s0_param],
xl_orientation_parameterisations=[test.xlo_param],
xl_unit_cell_parameterisations=[test.xluc_param],
)
return test
def test_stills_pred_param(tc):
print("Testing derivatives for StillsPredictionParameterisation")
print("========================================================")
# Build a prediction parameterisation for the stills experiment
pred_param = StillsPredictionParameterisation(
tc.stills_experiments,
detector_parameterisations=[tc.det_param],
beam_parameterisations=[tc.s0_param],
xl_orientation_parameterisations=[tc.xlo_param],
xl_unit_cell_parameterisations=[tc.xluc_param],
)
# Predict the reflections in place. Must do this ahead of calculating
# the analytical gradients so quantities like s1 are correct
ref_predictor = StillsExperimentsPredictor(tc.stills_experiments)
ref_predictor(tc.reflections)
# get analytical gradients
an_grads = pred_param.get_gradients(tc.reflections)
fd_grads = tc.get_fd_gradients(pred_param, ref_predictor)
for i, (an_grad, fd_grad) in enumerate(zip(an_grads, fd_grads)):
# compare FD with analytical calculations
print(f"\nParameter {i}: {fd_grad['name']}")
for name in ["dX_dp", "dY_dp", "dDeltaPsi_dp"]:
print(name)
a = fd_grad[name]
b = an_grad[name]
abs_error = a - b
fns = five_number_summary(abs_error)
print((" summary of absolute errors: %9.6f %9.6f %9.6f " +
"%9.6f %9.6f") % fns)
assert flex.max(flex.abs(abs_error)) < 0.0003
# largest absolute error found to be about 0.00025 for dY/dp of
# Crystal0g_param_3. Reject outlying absolute errors and test again.
iqr = fns[3] - fns[1]
# skip further stats on errors with an iqr of near zero, e.g. dDeltaPsi_dp
# for detector parameters, which are all equal to zero
if iqr < 1.0e-10:
continue
sel1 = abs_error < fns[3] + 1.5 * iqr
sel2 = abs_error > fns[1] - 1.5 * iqr
sel = sel1 & sel2
tst = flex.max_index(flex.abs(abs_error.select(sel)))
tst_val = abs_error.select(sel)[tst]
n_outliers = sel.count(False)
print((" {0} outliers rejected, leaving greatest " +
"absolute error: {1:9.6f}").format(n_outliers, tst_val))
# largest absolute error now 0.000086 for dX/dp of Beam0Mu2
assert abs(tst_val) < 0.00009
# Completely skip parameters with FD gradients all zero (e.g. gradients of
# DeltaPsi for detector parameters)
sel1 = flex.abs(a) < 1.0e-10
if sel1.all_eq(True):
continue
# otherwise calculate normalised errors, by dividing absolute errors by
# the IQR (more stable than relative error calculation)
norm_error = abs_error / iqr
fns = five_number_summary(norm_error)
print((" summary of normalised errors: %9.6f %9.6f %9.6f " +
"%9.6f %9.6f") % fns)
# largest normalised error found to be about 25.7 for dY/dp of
# Crystal0g_param_3.
try:
assert flex.max(flex.abs(norm_error)) < 30
except AssertionError as e:
e.args += (
f"extreme normalised error value: {flex.max(flex.abs(norm_error))}",
)
raise e
# Reject outlying normalised errors and test again
iqr = fns[3] - fns[1]
if iqr > 0.0:
sel1 = norm_error < fns[3] + 1.5 * iqr
sel2 = norm_error > fns[1] - 1.5 * iqr
sel = sel1 & sel2
tst = flex.max_index(flex.abs(norm_error.select(sel)))
tst_val = norm_error.select(sel)[tst]
n_outliers = sel.count(False)
# most outliers found for for dY/dp of Crystal0g_param_3 (which had
# largest errors, so no surprise there).
try:
assert n_outliers < 250
except AssertionError as e:
e.args += (f"too many outliers rejected: {n_outliers}", )
raise e
print(
(" {0} outliers rejected, leaving greatest " +
"normalised error: {1:9.6f}").format(n_outliers, tst_val))
# largest normalied error now about -4. for dX/dp of Detector0Tau1
assert abs(tst_val) < 6, f"should be < 6, not {tst_val}"
def test():
# 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 import ScanFactory
sf = ScanFactory()
myscan = sf.make_scan(
image_range=(1, 1),
exposure_times=0.1,
oscillation=(0, 3.0),
epochs=list(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(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 = [1.0e-7] * len(p_vals)
fd_grads = []
p_names = pred_param.get_param_names()
for i, delta in enumerate(deltas):
# save parameter value
val = p_vals[i]
# calc reverse state
p_vals[i] -= delta / 2.0
pred_param.set_param_vals(p_vals)
ref_predictor.update()
ref_predictor.predict(reflections)
x, y, _ = reflections["xyzcal.mm"].deep_copy().parts()
s1 = reflections["s1"].deep_copy()
rev_state = s1
# calc forward state
p_vals[i] += delta
pred_param.set_param_vals(p_vals)
ref_predictor.update()
ref_predictor.predict(reflections)
x, y, _ = reflections["xyzcal.mm"].deep_copy().parts()
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 = 1.0 / delta
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
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 a == pytest.approx(b, abs=1e-7)
def test_check_and_remove():
test = _Test()
# Override the single panel model and parameterisation. This test function
# exercises the code for non-hierarchical multi-panel detectors. The
# hierarchical detector version is tested via test_cspad_refinement.py
multi_panel_detector = Detector()
for x in range(3):
for y in range(3):
new_panel = make_panel_in_array((x, y), test.detector[0])
multi_panel_detector.add_panel(new_panel)
test.detector = multi_panel_detector
test.stills_experiments[0].detector = multi_panel_detector
test.det_param = DetectorParameterisationMultiPanel(multi_panel_detector, test.beam)
# update the generated reflections
test.generate_reflections()
# Predict the reflections in place and put in a reflection manager
ref_predictor = StillsExperimentsPredictor(test.stills_experiments)
ref_predictor(test.reflections)
test.refman = ReflectionManagerFactory.from_parameters_reflections_experiments(
refman_phil_scope.extract(),
test.reflections,
test.stills_experiments,
do_stills=True,
)
test.refman.finalise()
# Build a prediction parameterisation for the stills experiment
test.pred_param = StillsPredictionParameterisation(
test.stills_experiments,
detector_parameterisations=[test.det_param],
beam_parameterisations=[test.s0_param],
xl_orientation_parameterisations=[test.xlo_param],
xl_unit_cell_parameterisations=[test.xluc_param],
)
# A non-hierarchical detector does not have panel groups, thus panels are
# not treated independently wrt which reflections affect their parameters.
# As before, setting 792 reflections as the minimum should leave all
# parameters free, and should not remove any reflections
options = ar_phil_scope.extract()
options.min_nref_per_parameter = 792
ar = AutoReduce(options, pred_param=test.pred_param, reflection_manager=test.refman)
ar.check_and_remove()
det_params = test.pred_param.get_detector_parameterisations()
beam_params = test.pred_param.get_beam_parameterisations()
xl_ori_params = test.pred_param.get_crystal_orientation_parameterisations()
xl_uc_params = test.pred_param.get_crystal_unit_cell_parameterisations()
assert det_params[0].num_free() == 6
assert beam_params[0].num_free() == 3
assert xl_ori_params[0].num_free() == 3
assert xl_uc_params[0].num_free() == 6
assert len(test.refman.get_obs()) == 823
# Setting 793 reflections as the minimum fixes 3 unit cell parameters,
# and removes all those reflections. There are then too few reflections
# for any parameterisation and all will be fixed, leaving no free
# parameters for refinement. This fails within PredictionParameterisation,
# during update so the final 31 reflections are not removed.
options = ar_phil_scope.extract()
options.min_nref_per_parameter = 793
ar = AutoReduce(options, pred_param=test.pred_param, reflection_manager=test.refman)
with pytest.raises(
DialsRefineConfigError, match="There are no free parameters for refinement"
):
ar.check_and_remove()
det_params = test.pred_param.get_detector_parameterisations()
beam_params = test.pred_param.get_beam_parameterisations()
xl_ori_params = test.pred_param.get_crystal_orientation_parameterisations()
xl_uc_params = test.pred_param.get_crystal_unit_cell_parameterisations()
assert det_params[0].num_free() == 0
assert beam_params[0].num_free() == 0
assert xl_ori_params[0].num_free() == 0
assert xl_uc_params[0].num_free() == 0
assert len(test.refman.get_obs()) == 823 - 792
def run_stills_pred_param(self, verbose=False):
if verbose:
print 'Testing derivatives for StillsPredictionParameterisation'
print '========================================================'
# Build a prediction parameterisation for the stills experiment
pred_param = StillsPredictionParameterisation(
self.stills_experiments,
detector_parameterisations=[self.det_param],
beam_parameterisations=[self.s0_param],
xl_orientation_parameterisations=[self.xlo_param],
xl_unit_cell_parameterisations=[self.xluc_param])
# Predict the reflections in place. Must do this ahead of calculating
# the analytical gradients so quantities like s1 are correct
from dials.algorithms.refinement.prediction import ExperimentsPredictor
ref_predictor = ExperimentsPredictor(self.stills_experiments)
ref_predictor(self.reflections)
# get analytical gradients
an_grads = pred_param.get_gradients(self.reflections)
fd_grads = self.get_fd_gradients(pred_param, ref_predictor)
for i, (an_grad, fd_grad) in enumerate(zip(an_grads, fd_grads)):
# compare FD with analytical calculations
if verbose: print "\nParameter {0}: {1}".format(i, fd_grad['name'])
for idx, name in enumerate(["dX_dp", "dY_dp", "dDeltaPsi_dp"]):
if verbose: print name
a = fd_grad[name]
b = an_grad[name]
abs_error = a - b
denom = a + b
fns = five_number_summary(abs_error)
if verbose: print (" summary of absolute errors: %9.6f %9.6f %9.6f " + \
"%9.6f %9.6f") % fns
assert flex.max(flex.abs(abs_error)) < 0.0003
# largest absolute error found to be about 0.00025 for dY/dp of
# Crystal0g_param_3. Reject outlying absolute errors and test again.
iqr = fns[3] - fns[1]
# skip further stats on errors with an iqr of near zero, e.g. dDeltaPsi_dp
# for detector parameters, which are all equal to zero
if iqr < 1.e-10:
continue
sel1 = abs_error < fns[3] + 1.5 * iqr
sel2 = abs_error > fns[1] - 1.5 * iqr
sel = sel1 & sel2
tst = flex.max_index(flex.abs(abs_error.select(sel)))
tst_val = abs_error.select(sel)[tst]
n_outliers = sel.count(False)
if verbose: print (" {0} outliers rejected, leaving greatest " + \
"absolute error: {1:9.6f}").format(n_outliers, tst_val)
# largest absolute error now 0.000086 for dX/dp of Beam0Mu2
assert abs(tst_val) < 0.00009
# Completely skip parameters with FD gradients all zero (e.g. gradients of
# DeltaPsi for detector parameters)
sel1 = flex.abs(a) < 1.e-10
if sel1.all_eq(True):
continue
# otherwise calculate normalised errors, by dividing absolute errors by
# the IQR (more stable than relative error calculation)
norm_error = abs_error / iqr
fns = five_number_summary(norm_error)
if verbose: print (" summary of normalised errors: %9.6f %9.6f %9.6f " + \
"%9.6f %9.6f") % fns
# largest normalised error found to be about 25.7 for dY/dp of
# Crystal0g_param_3.
try:
assert flex.max(flex.abs(norm_error)) < 30
except AssertionError as e:
e.args += ("extreme normalised error value: {0}".format(
flex.max(flex.abs(norm_error))), )
raise e
# Reject outlying normalised errors and test again
iqr = fns[3] - fns[1]
if iqr > 0.:
sel1 = norm_error < fns[3] + 1.5 * iqr
sel2 = norm_error > fns[1] - 1.5 * iqr
sel = sel1 & sel2
tst = flex.max_index(flex.abs(norm_error.select(sel)))
tst_val = norm_error.select(sel)[tst]
n_outliers = sel.count(False)
# most outliers found for for dY/dp of Crystal0g_param_3 (which had
# largest errors, so no surprise there).
try:
assert n_outliers < 250
except AssertionError as e:
e.args += ("too many outliers rejected: {0}".format(
n_outliers), )
raise e
if verbose: print (" {0} outliers rejected, leaving greatest " + \
"normalised error: {1:9.6f}").format(n_outliers, tst_val)
# largest normalied error now about -4. for dX/dp of Detector0Tau1
assert abs(
tst_val) < 4.5, 'should be about 4 not %s' % tst_val
if verbose: print
return
