full_analysys problem: 'All parameters are fixed' -- February 10, 2009 - 17:00

Hi,

I am starting a new relax analysis with the full_analysis.py script,
together with relax 1.3 revision 8769. I performed the first step,
'local_tm', with success.

However, for what concerns diffusion models 'sphere', 'prolate', 'oblate
and 'ellipsoid', I encountered the following errors:

    1. I had to add: "spin_id='@N'" in the function structure.vector()
in order to read the pdb and extract vectors properly:


       # Load the PDB file and calculate the unit vectors parallel to
the XH bond.
            if not local_tm and PDB_FILE:
                structure.read_pdb(PDB_FILE)
                structure.vectors(attached='H', spin_id='@N')

       ...

       # Load the PDB file and calculate the unit vectors parallel to
the XH bond.
                    if PDB_FILE:
                        structure.read_pdb(PDB_FILE)
                        structure.vectors(attached='H', spin_id='@N')


    2. Then, I encountered the following error message (using the debug
option -d) when trying to optimise models 'prolate', 'oblate' and
'ellipsoid':

          Traceback (most recent call last):
  File "full_analysis_prolate.py", line 640, in <module>
    Main(self.relax)
  File "full_analysis_prolate.py", line 267, in __init__
    self.multi_model()
  File "full_analysis_prolate.py", line 631, in multi_model
    grid_search(inc=GRID_INC)
  File "/usr/local/packages/relax-1.3/prompt/minimisation.py", line 156,
in grid_search
    minimise.grid_search(lower=lower, upper=upper, inc=inc,
constraints=constraints, verbosity=verbosity)
  File "/usr/local/packages/relax-1.3/generic_fns/minimise.py", line
185, in grid_search
    grid_search(lower=lower, upper=upper, inc=inc,
constraints=constraints, verbosity=verbosity)
  File
"/usr/local/packages/relax-1.3/specific_fns/model_free/mf_minimise.py",
line 479, in grid_search
    self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc,
constraints=constraints, verbosity=verbosity, sim_index=sim_index)
  File
"/usr/local/packages/relax-1.3/specific_fns/model_free/mf_minimise.py",
line 788, in minimise
    model_type = self.determine_model_type()
  File "/usr/local/packages/relax-1.3/specific_fns/model_free/main.py",
line 1026, in determine_model_type
    raise RelaxError, "All parameters are fixed."
RelaxError: RelaxError: All parameters are fixed.


There seems to be a problem with the fix() function, although I was not
able to fix (!) it...

Thank you very much for your help,


Pierre-Yves