Hi Mengjun,
This is fixed in the relax source code repository (see
https://gna.org/svn/?group=relax), specifically in the directory
called 'trunk'. As you are not a project member (i.e. you have not
been voted in as a relax developer), you can follow the instructions
for the "Anonymous SVN Access" in the above link to obtain the most
recent code. Alternatively you could wait until I release relax
2.1.2, though that may take a while (possibly months depending on the
relax development pace).
Regards,
Edward
On 27 September 2012 18:13, <mengjun.xue@xxxxxxxxxxxxxxxxxxxx> wrote:
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
_______________________________________________________
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.
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?20201>
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Re: [bug #20201] run mf_multimodel.py in relax (cmd)