Hi all,
I answered/thanked Pavel privately for the more involving and expansive
learning advice on getting better acquainted with cctbx.
coot without the gui - scripting: I imagined that, after all, in
general, underlying gui commands are the modules with their
parameters/input data and then
I agree with James and for the record, the function that it seem to me
that you want is
set_residue_to_rotamer_name(imol, chain_id, res_no, ins_code, alt_conf,
rotamer_name)
Paul.
To unsubscribe from the CCP4BB list, c
Hey Jorge,
Did you know coot can be scripted and run without the gui? In general,
all you need is to record a session and then edit the session file. A
shell script for doing something similar to what you want would look
like this:
#! /bin/tcsh -f
#
#
set pdbfile = wrong.pdb
set mapmtz = r
Hi Jorge, it'd take about 1 hour of my time to put together a cctbx-based
script to do that, or about 2 hours to make an end-user program in Phenix
that'll be available in tomorrow's build. But I'm not sure how of general
interest this might be to warrant investing time into this. So here is an
alt
Dear all,
As I cannot find by myself, maybe someone can indicate here.
I would like a program, command line - not gui, that I would simply
indicate residues and the desired rotamer, and so it will change the
coordinate file to complete/change side chains accordingly, say, somehow
lik
