Re: Hybrid model and writing of results -- April 09, 2008 - 10:38

Hi,

This problem has quite a simple answer.  There is no results writing
code in relax for the hybrid models.  The two runs (or data pipes if
using 1.3 - I'll keep using this terminology here anyway) can be saved
individually, but the hybrid itself cannot.  Hence the message:

RelaxError: The columnar format is not currently supported for hybrid models.

or:

RelaxError: The XML format is not currently supported for hybrid models.

Also by saving the relax program state using the state.save() user
function, then the hybrid information can be preserved.  This save
state should remain compatible with the 1.2 relax releases.  Note that
the hybrid data pipe is essentially an empty pipe which bundles a
number of other data pipes together.  It's own data content is very
minimal, simply bing the information about which other pipes it
encompases.

The current format of the model-free results file is not flexible
enough to handle these hybrid data pipes, but for the BMRB deposition
code (a STAR formatted output) that I'll be adding to the 1.3
development line, I will need to design a new format which can handle
this.  For example it will need to specify that subsets of spins are
associated with one diffusion tensor (and that there can be many
diffusion tensors for different spins, or no diffusion tenor for some
spins)).  This code will not make it to the 1.2 relax versions though.

Regards,

Edward


On Fri, Apr 4, 2008 at 10:14 PM, Sébastien Morin
<sebastien.morin.1@xxxxxxxxx> wrote:
> Hi,
>
>  I encountered an error with the results.write() function concerning the
>  format when trying to work with an hybrid model.
>
>  In the default format (columnar) :
>
>  =========================
>
>  Traceback (most recent call last):
>   File "./hybrid.py", line 41, in ?
>     results.write(run=CORE_hybrid, file='results', dir=CORE_hybrid,
>  format='columnar', force=1)
>   File "/usr/local/packages/relax/prompt/results.py", line 201, in write
>     self.__relax__.generic.results.write(run=run, file=file,
>  directory=dir, force=force, format=format, compress_type=compress_type)
>   File "/usr/local/packages/relax/generic_fns/results.py", line 160, in
>  write
>     raise RelaxError, "The " + format + " format is not currently
>  supported for " + self.relax.specific_setup.get_string(function_type) + "."
>  RelaxError: RelaxError: The columnar format is not currently supported
>  for hybrid models.
>
>  =========================
>
>
>  Or in the XML format :
>
>  =========================
>
>  Traceback (most recent call last):
>   File "./hybrid.py", line 41, in ?
>     results.write(run=CORE_hybrid, file='results', dir=CORE_hybrid,
>  format='xml', force=1)
>   File "/usr/local/packages/relax/prompt/results.py", line 201, in write
>     self.__relax__.generic.results.write(run=run, file=file,
>  directory=dir, force=force, format=format, compress_type=compress_type)
>   File "/usr/local/packages/relax/generic_fns/results.py", line 160, in
>  write
>     raise RelaxError, "The " + format + " format is not currently
>  supported for " + self.relax.specific_setup.get_string(function_type) + "."
>  RelaxError: RelaxError: The XML format is not currently supported for
>  hybrid models.
>
>  =========================
>
>  Am I doing something wrong ?
>
>  Is it possible to write results from an hybrid model ?
>
>  Thanks !
>
>
>  Séb  :)
>
>
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