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 08 Jan 2009 04:23:47 PM UTC  
Should Start On: Tue 06 Jan 2009 05:00:00 AM UTCShould be Finished on: Wed 30 Oct 2013 12:00:00 AM UTC
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 27 Mar 2013 02:59:47 PM UTC, 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 27 Mar 2013 11:25:55 AM UTC, 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 08 Jan 2009 04:23:47 PM UTC, 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 21 Oct 2013 01:03:40 PM UTCbugmanStatusIn Progress=>Completed
      Percent Complete90%=>100%
    Fri 13 Sep 2013 08:26:10 AM UTCbugmanShould be Finished onSun 01 Sep 2013 12:00:00 AM UTC=>Wed 30 Oct 2013 12:00:00 AM UTC
      Percent Complete20%=>90%
    Wed 27 Mar 2013 02:59:47 PM UTCbugmanAttached File-=>Added merge.sh, #17564
      Percent Complete10%=>20%
    Wed 27 Mar 2013 02:57:37 PM UTCbugmanCarbon-Copy-=>Added -unavailable-
    Wed 27 Mar 2013 11:25:55 AM UTCbugmanShould be Finished onSun 01 Mar 2009 05:00:00 AM UTC=>Sun 01 Sep 2013 12:00:00 AM UTC
      StatusPostponed=>In Progress
      Assigned tosemor=>bugman
    Thu 10 Jan 2013 03:24:09 PM UTCbugmanStatusIn Progress=>Postponed
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