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task #7415: Implement support for inversion-recovery R1 curve fitting

Submitted by:  Sébastien Morin <semor>
Submitted on:  Wed 15 Jun 2011 01:05:36 PM UTC  
 
Should Start On: Wed 15 Jun 2011 04:00:00 AM UTCShould be Finished on: Fri 15 Jul 2011 04:00:00 AM UTC
Category: NonePriority: 5 - Normal
Status: PostponedPercent Complete: 50%
Assigned to: Sébastien Morin <semor>Open/Closed: Open
Effort: 0.00

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Wed 26 Nov 2014 05:20:07 PM UTC, comment #7:

The hardest part of this task would be to create synthetic data for the 8 different exponential curves identified and implemented by Séb, or at least a subset of these. And then to create 8 separate system tests to check that the implementation is as expected. This would be the first step required for reviving the branch.

Edward d Auvergne <bugman>
Project Administrator
Wed 26 Nov 2014 05:14:18 PM UTC, comment #6:

Note that for development in the inversion-recovery branch, that there should be a slightly different design of the target function for simplifying this.

There should be one target function in target_functions/relax_fit.c per function type, and that the correct one is selected by the wrapper code in specific_analyses/relax_fit/optimisation.py. This could be simplified by shifting all the *func_wrapper() functions into a new target function class in say target_functions/relax_fit_wrapper.py and having the target function selection performed there just like in the other analysis types.

This would avoid requiring any switching in the C code during optimisation, hence it would be much faster. And the problem which killed the original branch would then not be an issue. The new code could then just mimic the current code, as a duplication and modification, as the functions are very simple but could not use shared functions. Then no new C concepts would be needed.

Edward d Auvergne <bugman>
Project Administrator
Wed 26 Nov 2014 05:09:16 PM UTC, comment #5:

Note that any developments here will also affect the relaxation dispersion analysis in relax.

Edward d Auvergne <bugman>
Project Administrator
Wed 26 Nov 2014 04:59:11 PM UTC, comment #4:

Note that the inversion-recovery branch is now too old - it was branched from r13061 of relax 1.3. As the relax source code has changed and been rearranged hugely since then, to resurrect the branch will require creating a new branch (maybe 'inversion-recovery-new') and manually porting the desired patches from the original branch. For example the target function code maths_fns/relax_fit.c is now called target_functions/relax_fit.c.

Edward d Auvergne <bugman>
Project Administrator
Wed 26 Nov 2014 04:53:45 PM UTC, comment #3:

The original discussion thread in the original submission can be better read from http://thread.gmane.org/gmane.science.nmr.relax.devel/3217.

Edward d Auvergne <bugman>
Project Administrator
Wed 26 Nov 2014 04:51:13 PM UTC, comment #2:

This was asked for as a support request at https://gna.org/support/?3195.

Edward d Auvergne <bugman>
Project Administrator
Wed 26 Nov 2014 04:50:21 PM UTC, comment #1:

A better formatted thread of the old discussions is http://thread.gmane.org/gmane.science.nmr.relax.devel/3221.

Edward d Auvergne <bugman>
Project Administrator
Wed 15 Jun 2011 01:05:36 PM UTC, original submission:

As discussed in a thread started at:
https://mail.gna.org/public/relax-devel/2011-06/msg00138.html
Message-id: <4DF8A720.9000006@unibas.ch>

The task should implement support for inversion-recovery R1 curve fitting in both relax and relaxgui.

The code should be an expansion of the already existing code for exponential decay curve fitting...

Sébastien Morin <semor>
Project MemberIn charge of this item.

 

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Attached Files
file #22980:  Relax.tar.gz added by andras (53kB - application/x-gzip)

 

Depends on the following items: None found

Items that depend on this one: None found

 

Carbon-Copy List
  • -unavailable- added by andras (Updated the item)
  • -unavailable- added by bugman
  • -unavailable- added by bugman
  • -unavailable- added by bugman (Updated the item)
  • -unavailable- added by semor (Submitted the item)
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    Follow 7 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Wed 26 Nov 2014 09:18:17 PM UTCandrasAttached File-=>Added Relax.tar.gz, #22980
    Wed 26 Nov 2014 05:09:16 PM UTCbugmanCarbon-Copy-=>Added tlinnet
    Wed 26 Nov 2014 04:51:13 PM UTCbugmanCarbon-Copy-=>Added andras
    Wed 26 Nov 2014 04:50:21 PM UTCbugmanPercent Complete0%=>50%
    Thu 10 Jan 2013 03:23:39 PM UTCbugmanStatusIn Progress=>Postponed
    Mon 20 Jun 2011 05:52:18 PM UTCsemorStatusNone=>In Progress
    Thu 16 Jun 2011 09:51:59 AM UTCsemorAssigned toNone=>semor
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