Hi Vincent,
I don't think Reflection File Editor can do that but I just wrote a cctbx based script to do that. Save lines below (between ****) into a file convert.py:
****
from iotbx import mtz
from iotbx import reflection_file_reader
def run(file_name = "1yjp_refine_001.mtz"):
miller_arrays =
reflection_file_reader.any_reflection_file(file_name =
file_name).as_miller_arrays()
mtz_dataset = None
for ma in miller_arrays[1:]:
label = ma.info().label_string()
if "," in label: label = label[:label.index(",")]
if mtz_dataset is None:
mtz_dataset = ma.as_mtz_dataset(column_root_label = label)
else:
mtz_dataset.add_miller_array(ma, column_root_label = label)
mtz_dataset.mtz_object().write("output.mtz")
if __name__ == '__main__':
run()
****
then put the correct file name instead of 1yjp_refine_001.mtz and run
phenix.python convert.py
The output output.mtz file will have all the arrays in one data block.
Good luck!
Pavel
Hi,
I have a reflection file generated by phenix.refine, which contains HKL, I, Rfree, SIGI, Fs..., Fmodel... and map coeffs. All these arrays are placed in several dataset#.
I would like to place them all in a single Dataset#. Is it possible to do that using the reflection file editor? I've tried to modify the output with "edit arrays" but I can't figure out how to do that?
Thank you.
Best
Vincent
--
Vincent Chaptal, PhD
Director of GdR APPICOM
Drug Resistance and Membrane Proteins Lab
MMSB -UMR5086
7 passage du Vercors
69007 LYON
FRANCE
+33 4 37 65 29 01
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