Dear Dr. Edward d Auvergne,
Thank you for your answers, the scrips loaded a pdb file with H
(1UBQ_H.pdb), therefore, as your suggestioins, and I delete
sequence.attach_protons(), and run the the scripts again, the error is
as shown in following, which is same to that when I run the script
without deleting sequence.attach_protons():
RelaxError: The spin ID ':2' corresponds to more than a single spin in
the current data pipe.
Thank you very much.
With best regards,
Mengjun Xue
Quoting Edward d Auvergne <NO-REPLY.INVALID-ADDRESS@xxxxxxx>:
Update of bug #20201 (project relax):
Status: Confirmed => Fixed
Open/Closed: Open => Closed
Release: 2.1.0 => 2.1.1
Operating System: Microsoft Windows => All systems
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Follow-up Comment #4:
This problem is two-fold. Firstly relax was expecting only a single spin per
residue to be loaded prior to the bruker.read user function call. This
behaviour has now changed. Secondly the attached script is problematic.
There are two incompatible user function calls in the script:
structure.load_spins('@H', ave_pos=True)
and:
sequence.attach_protons()
Attaching protons where protons already exist does not make sense, and relax
naturally quits with the message:
RelaxError: The unnumbered spin name 'H' already exists.
Removing one of the two calls allows the script to run.
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Re: [bug #20201] run mf_multimodel.py in relax (cmd)