relax SVN archive

Backported the relax 3.2.2 CHANGES file changes to trunk.

The command used was:
svn merge -r23651:23652 svn+ssh://bugman@.../svn/relax/tags/3.2.2 .

Added the relax 3.2.2 PDF manual to the repository.

Redirected the download links for relax 3.1.6 and 3.2.0 to http://www.nmr-relax.com/download_request.html.

Changed the order of some instructions in the release checklist document.

Changed the version number to 3.2.2.

Updated the CHANGES file for relax 3.2.2.

Added profiling script for testing the lib/dispersion/cr72.py file.

This script creates the relax datastructures, and issues the call to the target function.

It was discussed in:
http://thread.gmane.org/gmane.science.nmr.relax.devel/6022.

--------

Checked on MacBook Pro
2.4 GHz Intel Core i5
8 GB 1067 Mhz DDR3 RAM.
Python Distribution -- Python 2.7.3 |EPD 7.3-2 (32-bit)|

Timing for:
2 fields
20 dispersion points
iterations of function call: 1000

Timed for simulating 1 or 100 clustered spins.

svn ls "^/tags"

For tag 3.2.2
svn switch ^/tags/3.2.2

1 spin:
ncalls tottime percall cumtime percall filename:lineno(function)
2000 0.168 0.000 0.198 0.000 cr72.py:100(r2eff_CR72)
1000 0.040 0.000 0.280 0.000 relax_disp.py:456(calc_CR72_chi2)
2000 0.028 0.000 0.039 0.000 chi2.py:32(chi2)

100 spins:
ncalls tottime percall cumtime percall filename:lineno(function)
200000 16.810 0.000 19.912 0.000 cr72.py:100(r2eff_CR72)
1000 4.185 0.004 28.518 0.029 relax_disp.py:456(calc_CR72_chi2)
200000 3.018 0.000 4.144 0.000 chi2.py:32(chi2)

For tag 3.2.1
svn switch ^/tags/3.2.1

1 spin:
ncalls tottime percall cumtime percall filename:lineno(function)
2000 0.696 0.000 0.697 0.000 cr72.py:98(r2eff_CR72)
1000 0.038 0.000 0.781 0.001 relax_disp.py:456(calc_CR72_chi2)
2000 0.031 0.000 0.043 0.000 chi2.py:32(chi2)

100 spins:
ncalls tottime percall cumtime percall filename:lineno(function)
200000 75.880 0.000 76.078 0.000 cr72.py:98(r2eff_CR72)
1000 4.201 0.004 85.519 0.086 relax_disp.py:456(calc_CR72_chi2)
200000 3.513 0.000 4.940 0.000 chi2.py:32(chi2)

Expanded the CaM isotropic cone test data frame_order.py optimisation script and added the results.

The optimisation is now implemented as in the auto-analysis, with an iterative increase in accuracy
of the quasi-random numerical integration together with an decrease of the function tolerance cutoff
for optimisation. The accuracy of the initial chi-squared calculation is now much higher. And the
accuracy of the initial grid search and the Monte Carlo simulations is now much lower.

relax version 3.2.2.

This is a major feature and bugfix release. This includes a large speed up of all analytic
relaxation dispersion models, the correct handling of edge case failures in all models of the
dispersion analysis, and a number of fixes for the handling of list-type data in the GUI user
function windows including the fatal GUI crashes on Mac OS X systems.

Merged revisions 23647 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r23647 | bugman | 2014-06-05 11:15:40 +0200 (Thu, 05 Jun 2014) | 7 lines

Fix for bug #22033, the inability to use other optimisation algorithms in the dispersion analysis.

This is reported at https://gna.org/bugs/?22033. As mentioned in comment #2, the solution is to
raise a RelaxError explaining that only 'simplex' optimisation is possible for the dispersion
analysis as the gradients are not derived and implemented in relax.
........