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)