[bug #11454] Constraint incorrectly supplied when using the "full_analysis.py" script -- April 07, 2008 - 22:55

URL:
  <http://gna.org/bugs/?11454>

                 Summary: Constraint incorrectly supplied when using the
"full_analysis.py" script
                 Project: relax
            Submitted by: semor
            Submitted on: Monday 04/07/2008 at 16:54
                Category: relax's source code
                Severity: 4 - Important
                Priority: 5 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: None
         Originator Name: 
        Originator Email: 
             Open/Closed: Open
         Discussion Lock: Any
                 Release: Repository: 1.2 line
        Operating System: GNU/Linux

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Details:

Hi,

I am using the full_analysis.py script and got an intriguing warning in the
"final" step.


It seems there is a problem with the setting of the constraints for the
minimise() function during monte carlo simulations...


==================
relax> minimise(*args=('newton',), run='final', func_tol=1e-25,
max_iterations=10000000, constraints=1, scaling=1, print_flag=1)
Simulation 1
The constraints have been incorrectly supplied.
Simulation 2
The constraints have been incorrectly supplied.
...
==================


After a lookup in the logs of the 5 diffusion models, I found out that this
problem arised at every round of optimization. In these cases, the error
message is like :


==================
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
The constraints have been incorrectly supplied.
==================


The script used was the sample script with some subtle modifications such as
"DIFF_MODEL", "PDB_FILE", "SEQUENCE", "RELAX_DATA", "UNRES" (here set to
None), "MC_NUM", and "CONV_LOOP" (here set to 1).


Thanks for help !


Sébastien  :)




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