Hi Blaine,

I would be surprised if there is no better way of doing this, but here is what I could type in 5 minutes:

***
from cctbx.development import random_structure
from cctbx import sgtbx
from cctbx.array_family import flex

def exercise():
# generate random structure
xrs = random_structure.xray_structure(
    space_group_info = sgtbx.space_group_info("P212121"),
    elements         = ["N","C","O"]*10)
# compute structure factors up to given resolution
f_calc = xrs.structure_factors(d_min=1.5).f_calc()
# obtain selection for miller indices you are interested in
selection = flex.bool()
for mi in f_calc.indices():
    h,k,l = mi
    if(h==1 or h==3): selection.append(True)
    else:     selection.append(False)
print "Number of reflections selected %d out of total %d"%(
    selection.count(True), selection.size())
# apply obtained selection
f_calc_selected = f_calc.select(selection)
# do binning
f_calc_selected.setup_binner(reflections_per_bin = 50)
for i_bin in f_calc_selected.binner().range_used():
    sel_i_bin = f_calc_selected.binner().selection(i_bin)
    d_range = f_calc_selected.binner().bin_legend(
      i_bin=i_bin, show_bin_number=True, show_counts=True)
    print d_range

if(__name__ == "__main__"):
exercise()
***

Hope this does the job for you!

Pavel

On 4/24/15 10:22 AM, Mooers, Blaine H.M. (HSC) wrote:

Dear cctbxbb:

I have a simple question.

I have a data set with a strong off origin Patterson peak (0,0,0.11). I want to
plot the average I/sig per zone l = n. I expect to see enhanced values at l=9n.

How do you bin data by the L Miller index in iotbx?

Best regards,

Blaine

Blaine Mooers, Ph.D.
Assistant Professor
Director of the Laboratory of Biomolecular Structure and Function
Department of Biochemistry and Molecular Biology
University of Oklahoma Health Sciences Center
S.L. Young Biomedical Research Center Rm. 466

Shipping address:
975 NE 10th Street, BRC 466
Oklahoma City, OK 73104-5419

Letter address:
P.O. Box 26901, BRC 466
Oklahoma City, OK 73190

office: (405) 271-8300   lab: (405) 271-8313 fax: (405) 271-3910
e-mail: [email protected]

Faculty webpage: http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/faculty/blaine-mooers-ph-d-

Small Angle Scattering webpage: http://www.oumedicine.com/docs/default-source/ad-biochemistry-workfiles/small-angle-scattering-links-27aug2014.html?sfvrsn=0

X-ray lab webpage: http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/department-facilities/macromolecular-crystallography-laboratory
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