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