Cctbx.prime: Difference between revisions
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== | == Step 1: Generating input file == | ||
Like most programs developed under ''cctbx'' framework, prime reads in input .phil file, which stores all the parameters needed to run post-refinement and merging steps. To generate the template .phil file, do the dry run by calling | Like most programs developed under ''cctbx'' framework, prime reads in input .phil file, which stores all the parameters needed to run post-refinement and merging steps. To generate the template .phil file, do the dry run by calling | ||
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$ prime.postrefine | $ prime.postrefine | ||
</pre> | </pre> | ||
An example of the template .phil file: | |||
<pre> | |||
data = None | |||
run_no = None | |||
title = None | |||
averaging_engine = both *python cpp | |||
icering { | |||
flag_on = False | |||
d_upper = 3.9 | |||
d_lower = 3.85 | |||
} | |||
scale { | |||
d_min = 0.1 | |||
d_max = 99 | |||
sigma_min = 1.5 | |||
} | |||
... | |||
</pre> | |||
You can se the content of the output here and save it to any file name - in this tutorial, let's save it to thermolysin.phil. | |||
== Step 2: Update input parameters == |
Revision as of 21:03, 1 May 2015
Prime: post-refinement and merging
Step-by-step guidelines to post-refine and merge XFEL diffraction images. For more detail and citation, see Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals "DOI: http://dx.doi.org/10.7554/eLife.05421"
Step 1: Generating input file
Like most programs developed under cctbx framework, prime reads in input .phil file, which stores all the parameters needed to run post-refinement and merging steps. To generate the template .phil file, do the dry run by calling
$ prime.postrefine
An example of the template .phil file:
data = None run_no = None title = None averaging_engine = both *python cpp icering { flag_on = False d_upper = 3.9 d_lower = 3.85 } scale { d_min = 0.1 d_max = 99 sigma_min = 1.5 } ...
You can se the content of the output here and save it to any file name - in this tutorial, let's save it to thermolysin.phil.