def export(self):
from dials.util.export_sadabs import export_sadabs
export_sadabs(self.reflections,
self.experiments,
self.params.sadabs.hklout,
run=self.params.sadabs.run,
summation=self.params.summation,
include_partials=params.mtz.include_partials,
keep_partials=params.mtz.keep_partials,
debug=params.debug,
predict=params.sadabs.predict)
def export(self):
from dials.util.export_sadabs import export_sadabs
export_sadabs(
self.reflections,
self.experiments,
self.params.sadabs.hklout,
run=self.params.sadabs.run,
summation=self.params.summation,
include_partials=params.mtz.include_partials,
keep_partials=params.mtz.keep_partials,
debug=params.debug,
predict=params.sadabs.predict)
def export_sadabs(params, experiments, reflections):
"""
Export data in HKL format
:param params: The phil parameters
:param experiments: The experiment list
:param reflections: The reflection tables
"""
_check_input(experiments, reflections, params=params, check_intensities=True)
from dials.util.export_sadabs import export_sadabs
export_sadabs(reflections[0], experiments, params)
def export(self):
from dials.util.export_sadabs import export_sadabs
if not "profile" in params.intensity and not "sum" in params.intensity:
raise Sorry(
"""Only intensity options containing sum or profile are compatible with
export to sadabs format.""")
if not any([
i in self.reflections
for i in ["intensity.sum.value", "intensity.prf.value"]
]):
raise Sorry(
"""Unable to find 'intensity.sum.value' or 'intensity.prf.value'
columns in reflection table.""")
try:
export_sadabs(self.reflections, self.experiments, self.params)
except ValueError as e:
raise Sorry(e)