taskrelax - Tasks: task #6401, Implement support for relaxation...

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task #6401: Implement support for relaxation dispersion analysis

Submitted by:  S├ębastien Morin <semor>
Submitted on:  Thu Jan 8 16:23:47 2009  
Should Start On: Tue Jan 6 05:00:00 2009Should be Finished on: Wed Oct 30 00:00:00 2013
Category: relax's source codePriority: 5 - Normal
Status: CompletedPercent Complete: 100%
Assigned to: Edward d Auvergne <bugman>Open/Closed: Closed
Effort: 0.00

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Wed Mar 27 14:59:47 2013, comment #2:

The relax_disp branch has now been resurrected. The attached file shows the command used to created this new relax_disp branch. The C code has not been ported to the new branch and will be quickly re-written as Python code.

(file #17564)

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Wed Mar 27 11:25:55 2013, comment #1:

This task is being restarted as I have R1rho dispersion data which is not supported in NESSY (https://gna.org/projects/nessy), and which would require a large amount of effort to add support.

For this, Sebastien's almost complete, but now quite old relax_disp branch will be resurrected. The old branch will be deleted and a new one created based on the latest version of the relax trunk. Seb's individual commits will be ported one-by-one using commands such as:

svn merge -r8360:8361 svn+ssh://bugman@svn.gna.org/svn/relax/branches/relax_disp@r18123 .

(The r18123 revision is when the 1.3 main line was converted into the relax 'trunk'). For commits which are no longer relevant, for example to the user function modules in the prompt package as these are now completely differently set up in the user_functions package, the equivalent code will be written and committed. It should not take too long to recover the branch.

The C code for the fitting in the branch will be abandoned and equivalent Python+numpy code written. Python+numpy is faster than C without BLAS and LAPACK, and only a little slower when BLAS and LAPACK are used, so there is no need for C code for this analysis.

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Thu Jan 8 16:23:47 2009, original submission:

This will eventually allow the analysis of relaxation dispersion data recorded from CPMG and R1rho experiments and will included fitting data to the slow-, intermediate- and fast-exchange regimes, on a per residue basis, as well as using group fitting.

S├ębastien Morin <semor>
Project Member


(Note: upload size limit is set to 1024 kB, after insertion of the required escape characters.)

Attach File(s):

Attached Files
file #17564:  merge.sh added by bugman (14kB - application/x-sh - The commands used to resurrect the relax_disp branch (this does not include the manual editing by hand).)


Depends on the following items: None found

Items that depend on this one: None found


Carbon-Copy List
  • -unavailable- added by bugman
  • -unavailable- added by bugman (Updated the item)
  • -unavailable- added by semor (Submitted the item)

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    Follow 12 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Mon Oct 21 13:03:40 2013bugmanStatusIn Progress=>Completed
      Percent Complete90%=>100%
    Fri Sep 13 08:26:10 2013bugmanShould be Finished onSun Sep 1 00:00:00 2013=>Wed Oct 30 00:00:00 2013
      Percent Complete20%=>90%
    Wed Mar 27 14:59:47 2013bugmanAttached File-=>Added merge.sh, #17564
      Percent Complete10%=>20%
    Wed Mar 27 14:57:37 2013bugmanCarbon-Copy-=>Added -unavailable-
    Wed Mar 27 11:25:55 2013bugmanShould be Finished onSun Mar 1 05:00:00 2009=>Sun Sep 1 00:00:00 2013
      StatusPostponed=>In Progress
      Assigned tosemor=>bugman
    Thu Jan 10 15:24:09 2013bugmanStatusIn Progress=>Postponed
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