mail[bug #20201] run mf_multimodel.py in relax (cmd)


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Posted by Edward d Auvergne on September 27, 2012 - 16:33:
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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Reply to this item at:

  <http://gna.org/bugs/?20201>

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