[bug #20197] The PyMOL and Molmol macro creation user functions fail when multiple spins per residue are present. -- September 25, 2012 - 10:24

URL:
  <http://gna.org/bugs/?20197>

                 Summary: The PyMOL and Molmol macro creation user functions
fail when multiple spins per residue are present.
                 Project: relax
            Submitted by: bugman
            Submitted on: Tue 25 Sep 2012 08:24:49 AM GMT
                Category: None
                Severity: 3 - Normal
                Priority: 5 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: None
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 2.1.1
        Operating System: All systems

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Details:

For proteins when analysing both the backbone NH data together with the
tryptophane sidechain indole NH data, executing the macro creation user
functions:

pymol.macro_apply
pymol.macro_write
molmol.macro_apply
molmol.macro_write

results in the following error:

RelaxError:  Only a single spin per residue is allowed for the classic macro
style.

This should not occur!  Instead the spin types should be automatically
detected and handled.




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