def _predict_one_experiment(self, experiment, reflections):
# scan-varying
if "ub_matrix" in reflections:
predictor = sv(experiment)
UB = reflections["ub_matrix"]
s0 = reflections["s0_vector"]
dmat = reflections["d_matrix"]
Smat = reflections["S_matrix"]
predictor.for_reflection_table(reflections, UB, s0, dmat, Smat)
# scan static
else:
predictor = sc(experiment)
UB = experiment.crystal.get_A()
predictor.for_reflection_table(reflections, UB)
def __call__(self, reflections):
"""Predict for all reflections at the current model geometry"""
if self._force_stills:
predictors = [st(e, spherical_relp=self._spherical_relp) \
for e in self._experiments]
else:
predictors = [
sc(e)
if e.goniometer else st(e, spherical_relp=self._spherical_relp)
for e in self._experiments
]
self._UBs = [
e.crystal.get_U() * e.crystal.get_B() for e in self._experiments
]
for iexp, e in enumerate(self._experiments):
# select the reflections for this experiment only
sel = reflections['id'] == iexp
refs = reflections.select(sel)
# stills
if not e.goniometer or self._force_stills:
predictor = st(e, spherical_relp=self._spherical_relp)
UB = e.crystal.get_A()
predictor.for_reflection_table(refs, UB)
# scan-varying
elif 'ub_matrix' in refs:
predictor = sv(e)
UB = refs['ub_matrix']
s0 = refs['s0_vector']
dmat = refs['d_matrix']
predictor.for_reflection_table(refs, UB, s0, dmat)
# scan static
else:
predictor = sc(e)
UB = e.crystal.get_A()
predictor.for_reflection_table(refs, UB)
# write predictions back to overall reflections
reflections.set_selected(sel, refs)
return reflections
def __call__(self, reflections):
"""Predict for all reflections at the current model geometry"""
if self._force_stills:
predictors = [st(e, spherical_relp=self._spherical_relp) \
for e in self._experiments]
else:
predictors = [sc(e) if e.goniometer else st(e,
spherical_relp=self._spherical_relp) for e in self._experiments]
self._UBs = [e.crystal.get_U() * e.crystal.get_B() for e in self._experiments]
for iexp, e in enumerate(self._experiments):
# select the reflections for this experiment only
sel = reflections['id'] == iexp
refs = reflections.select(sel)
# stills
if not e.goniometer or self._force_stills:
predictor = st(e, spherical_relp=self._spherical_relp)
UB = e.crystal.get_A()
predictor.for_reflection_table(refs, UB)
# scan-varying
elif 'ub_matrix' in refs:
predictor = sv(e)
UB = refs['ub_matrix']
s0 = refs['s0_vector']
dmat = refs['d_matrix']
predictor.for_reflection_table(refs, UB, s0, dmat)
# scan static
else:
predictor = sc(e)
UB = e.crystal.get_A()
predictor.for_reflection_table(refs, UB)
# write predictions back to overall reflections
reflections.set_selected(sel, refs)
return reflections