mailRe: [task #7793] Speed-up of dispersion models


Others Months | Index by Date | Thread Index
>>   [Date Prev] [Date Next] [Thread Prev] [Thread Next]

Header


Content

Posted by Edward d'Auvergne on May 27, 2014 - 10:41:
Hi Troels,

When you believe the branch is ready to merge back to trunk, please
make a merge request on the mailing list.  I would prefer to merge the
branches myself - due to inevitable conflicts and the difficulties of
resolving these.  But I would merge only after carefully reviewing the
changes.  This would include:

- Checking that the target_function.relax_disp to lib.dispersion API
is 100% consistent.  I.e. R2eff is always returned, or back_calc is
always sent into the function.  We can discuss this later.
- Checking all lib.dispersion and
test_suite.unit_test._lib._dispersion modules with the
'./devel_scripts/code_validator' script.
- Checking that all unit tests have different r20a and r20b values,
when the dispersion function accepts both, to check if the correct one
is returned.
- Checking that the R1rho unit tests are correct.
- Maybe making a temporary TODO list on the wiki for this task of what
remains to be done.

I would then release a new version of relax with all the changes.

Cheers!

Edward


On 27 May 2014 01:42, Troels E. Linnet <NO-REPLY.INVALID-ADDRESS@xxxxxxx> 
wrote:
Update of task #7793 (project relax):

        Percent Complete:                      0% => 70%

    _______________________________________________________

Follow-up Comment #74:

This is now complete for all analytical models.

There is still room for improvement for numerical models.

The problem with these, is the propagator that will evolve the magnetization
with the matrix R for a delay tcp.

This is matrix exponential calculation.

We need to calculate the exact matrix exponential using the eigenvalue
decomposition approach.

matrix_exponential(R*tcp[i])

The matrix R contains all the contributions to the evolution, i.e. 
relaxation,
exchange and chemical shift evolution.



    _______________________________________________________

Reply to this item at:

  <http://gna.org/task/?7793>

_______________________________________________
  Message sent via/by Gna!
  http://gna.org/


_______________________________________________
relax (http://www.nmr-relax.com)

This is the relax-devel mailing list
relax-devel@xxxxxxx

To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-devel



Related Messages


Powered by MHonArc, Updated Tue May 27 17:20:21 2014