[bug #11860] Feature request for diffusion tensor representation -- June 22, 2008 - 18:41

URL:
  <http://gna.org/bugs/?11860>

                 Summary: Feature request for diffusion tensor representation
                 Project: relax
            Submitted by: semor
            Submitted on: Sunday 06/22/2008 at 12:41
                Category: relax's source code
                Severity: 3 - Normal
                Priority: 5 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: bugman
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
         Discussion Lock: Any
                 Release: Repository: 1.3 line
        Operating System: All systems

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Details:

[ As asked by Edward d'Auvergne after a personal communication, here is a bug
report for a feature request... ]
------

Hi,

I would like to create a pdb representation of the optimized diffusion tensor
for my system.

Using the sample script 'diff_tensor_pdb.py', I get the following error :

================================================
relax> state.save(state='relax_state_20082206_123756', dir_name=None,
force=False, compress_type=1)
Opening the file 'relax_state_20082206_123701.bz2' for writing.
Traceback (most recent call last):
  File "./diff_tensor_pdb.py", line 20, in ?
    structure.create_diff_tensor_pdb(file=tensor_file, force=1)
  File
"/home/semor/pse-4/collaborations/relax/relax-1.3/prompt/structure.py", line
164, in create_diff_tensor_pdb
    raise RelaxBoolError, ('force flag', force)
RelaxBoolError: RelaxError: The force flag boolean argument 1 must either be
True or False.
================================================


Removing the 'force' argument from the 'structure.create_diff_tensor_pdb()'
function, I get the following error :

================================================
relax> state.save(state='relax_state_20082206_123329', dir_name=None,
force=False, compress_type=1)
Opening the file 'relax_state_20082206_123329.bz2' for writing.
Traceback (most recent call last):
  File "./diff_tensor_pdb.py", line 20, in ?
    structure.create_diff_tensor_pdb(file=tensor_file)
  File
"/home/semor/pse-4/collaborations/relax/relax-1.3/prompt/structure.py", line
167, in create_diff_tensor_pdb
    generic_fns.structure.geometric.create_diff_tensor_pdb(scale=scale,
file=file, dir=dir, force=force)
  File
"/home/semor/pse-4/collaborations/relax/relax-1.3/generic_fns/structure/geometric.py",
line 193, in create_diff_tensor_pdb
    raise RelaxNoTensorError, 'diffusion'
RelaxNoTensorError: RelaxError: No diffusion tensor data exists.
================================================

I know relax-1.3 isn't ready for complete use, however, I would like to ask
for the fixing of this part of the code which isn't available in the 1.2
line...

================================================
line : 1.3
revision : 6425
================================================


Thanks a lot !


Séb




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