relax SVN archive

Reverted r25061 and 425060 as this functionality should be re-written.

The command used was:
svn merge -r25061:r25059 .

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r25061 | tlinnet | 2014-08-18 19:39:27 +0200 (Mon, 18 Aug 2014) | 1 line

Removed that any off-resonance R1rho models will learn 'dw' from DPL94.
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r25060 | tlinnet | 2014-08-18 19:37:26 +0200 (Mon, 18 Aug 2014) | 25 lines

Removed special cases for nesting.

Now following order is determined.

Firs sort completed models into:
EQ_NUMERIC, EQ_SILICO, EQ_ANALYTIC

Then into year, with newest first.
Then number of chemical sites, which reflects number of parameters.

Go through the completed models.

If the experiment types are the same.
Then look for:

If a completed model has same parameters, then nest from this.
If a completed model has all other parameters than R20 parameters, then nest from this.

Special cases are taken care of by:
- MODEL_LM63_3SITE from MODEL_LM63
- MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR from MODEL_NS_MMQ_2SITE.
- MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR from MODEL_NS_R1RHO_2SITE.
- MODEL_MMQ_CR72 from MODEL_CR72.

This functionality represents the hard-coding from previous implementation.
........

Removed that any off-resonance R1rho models will learn 'dw' from DPL94.

Removed special cases for nesting.

Now following order is determined.

Firs sort completed models into:
EQ_NUMERIC, EQ_SILICO, EQ_ANALYTIC

Then into year, with newest first.
Then number of chemical sites, which reflects number of parameters.

Go through the completed models.

If the experiment types are the same.
Then look for:

If a completed model has same parameters, then nest from this.
If a completed model has all other parameters than R20 parameters, then nest from this.

Special cases are taken care of by:
- MODEL_LM63_3SITE from MODEL_LM63
- MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR from MODEL_NS_MMQ_2SITE.
- MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR from MODEL_NS_R1RHO_2SITE.
- MODEL_MMQ_CR72 from MODEL_CR72.

This functionality represents the hard-coding from previous implementation.

Re-inserted "MODEL_NS_CPMG_2SITE_EXPANDED" to be tested in systemtest test_hansen_cpmg_data_missing_auto_analysis.

Removing the 'tex'->'kex' conversion, and 'phi_ex' from dw and pA.

This solution is not a proper implementation, but these parameters should rather be found by Grid Search.

Removed the auto-sorting of models, when performing auto analysis of Relaxation dispersion.

This was discussed in:
http://thread.gmane.org/gmane.science.nmr.relax.scm/22733
http://thread.gmane.org/gmane.science.nmr.relax.scm/22734
http://thread.gmane.org/gmane.science.nmr.relax.scm/22737

Through this discussion, it has appeared that the order of how models are sorted for analysis, and hence the
possibility for nesting, is a complicated case.

The order of analysis should be possible to manually put into the auto analysis.

This was not the scope of:
sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation rate for the off-resonance R1rho relaxation dispersion models.
to implement such a feature.

Such a feature could be implemented for the next version of relax.

It could be designed as function to "suggest" an order in the GUI.

But this functionality would have to wait.

Reverted r25054 and 25055 as this functionality is not properly determined yet.

The command used was:
svn merge -r25055:r25053 .

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r25055 | tlinnet | 2014-08-18 17:59:16 +0200 (Mon, 18 Aug 2014) | 3 lines

Fix for unit test, testing how models are sorted before analysis.

This now resembles the previous state.
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r25054 | tlinnet | 2014-08-18 17:59:14 +0200 (Mon, 18 Aug 2014) | 8 lines

Modified, that the order of sorting models for auto_analysis, should be:

Analytical first, then silico, and then numeric.
After this, the year for implementation should come first.

This makes sure that CR72 is analysed first.

And also DPL94 will be sorted first.
........

Fix for unit test, testing how models are sorted before analysis.

This now resembles the previous state.

Modified, that the order of sorting models for auto_analysis, should be:

Analytical first, then silico, and then numeric.
After this, the year for implementation should come first.

This makes sure that CR72 is analysed first.

And also DPL94 will be sorted first.

Added unit tests regarding model.py and its functions.