[bug #21097] structure.create_diff_tensor_pdb fails -- September 03, 2013 - 17:37

URL:
  <http://gna.org/bugs/?21097>

                 Summary: structure.create_diff_tensor_pdb fails
                 Project: relax
            Submitted by: mab
            Submitted on: Tue 03 Sep 2013 03:37:14 PM GMT
                Category: relax's source code
                Severity: 3 - Normal
                Priority: 5 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: None
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 3.0.0
        Operating System: GNU/Linux

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Details:

I noticed some kind of strange error when trying to generate a tensor PDB. I
can reproduce this by opening an arbitrary results file and then this
happens:

relax> structure.create_diff_tensor_pdb(scale=1.7999999999999999e-06,
file='tensor.pdb', dir=None, force=False)
Calculating the centre of mass.
Traceback (most recent call last):
 File "/opt/relax-3.0.0/gui/interpreter.py", line 303, in run
   apply(fn, args, kwds)
 File "/opt/relax-3.0.0/pipe_control/structure/main.py", line 199, in
create_diff_tensor_pdb
   com = pipe_centre_of_mass()
 File "/opt/relax-3.0.0/pipe_control/structure/mass.py", line 94, in
pipe_centre_of_mass
   com, mass = centre_of_mass(pos=coord, elements=element_list)
 File "/opt/relax-3.0.0/lib/structure/mass.py", line 62, in centre_of_mass
   warn(RelaxWarning("Skipping the atom '%s' as the element '%s' is unknown."
% (id, element)))
NameError: global name 'element' is not defined




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