Map strong spots to reciprocal space and print x, y, z positions

reciprocal_xyz.py

# Print reciprocal space positions from DIALS strong reflections
# after spot finding
#
# Usage:
#
# dials.import (data)
# dials.find_spots imported.expt
# dials.python reciprocal_xyz.py strong.refl imported.expt
#
# Prints long list of x, y, z positions


import sys

from dials.array_family import flex
from dxtbx.model.experiment_list import ExperimentList


def map_reflections(reflection_file, experiment_file):
    reflections = flex.reflection_table.from_file(reflection_file)
    experiments = ExperimentList.from_file(experiment_file)

    reflections.centroid_px_to_mm(experiments)
    reflections.map_centroids_to_reciprocal_space(experiments)

    rlp = reflections["rlp"]

    for x, y, z in rlp:
        print(f"{x} {y} {z}")


if __name__ == "__main__":
    map_reflections(sys.argv[1], sys.argv[2])