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[r21719] by bugman

Added a Gaussian DFT optimisation log file to the shared data directories.

This will be used to test the reading of structural data from Gaussian files.

2013-11-29 13:47:36 Tree
[r21718] by bugman

Fix for a typo in a model name in the cpmg_analysis.py relaxation dispersion sample script.

2013-11-29 13:40:02 Tree
[r21717] by bugman

The lib.dispersion.cr72.r2eff_CR72() function is now more robust.

Values less than 1.0 are now caught to avoid passing it into the numpy.arccosh() function. This
avoids many warning messages on Mac OS X.

2013-11-29 11:28:05 Tree
[r21716] by bugman

Expansion and fixes for the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test.

The parameters for spin :4 are now being checked, and all the checks updated for the changed data.
The parameter values are slightly different as data is now missing and because only 3 spins are used
for the error analysis whereas in all other Hansen CPMG data sets the more accurate errors are from
all spins.

2013-11-29 11:15:36 Tree
[r21715] by bugman

Fix for bug #21309, the 'R2eff' dispersion model failure when peak intensity data is missing.

The bug is reported at https://gna.org/bugs/?21309.

The problem was that the check for missing data in the _calculate_r2eff() private API method was
accidentally deleted in r21505 in the relax_disp branch. See the commit at
http://article.gmane.org/gmane.science.nmr.relax.scm/19261 and the accidental deletion at
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?view=diff&r1=21504&r2=21505&pathrev=21505.

2013-11-29 11:05:33 Tree
[r21714] by bugman

Created the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test.

This is used to demonstrate a failure in the 'R2eff' model when some data is missing.

2013-11-29 10:45:54 Tree
[r21713] by bugman

Created a base data pipe for Flemming Hansen's truncated CPMG data for testing out missing data.

The :4 spin is missing just a few data points, whereas the :71 spin is missing all 800 MHz data.

2013-11-29 10:39:15 Tree
[r21712] by bugman

Synchronised the test_suite/shared_data/dispersion/Hansen/relax_disp.py with the sample script.

This script now matches very closely with the sample_scripts/relax_disp/cpmg_analysis.py sample
script. This is for sample script debugging purposes.

2013-11-29 10:24:22 Tree
[r21711] by bugman

The os.sep variable is now used by the cpmg_analysis.py dispersion sample script.

2013-11-29 10:23:11 Tree
[r21710] by bugman

Docstring improvement for the test_suite/shared_data/dispersion/r1rho_off_res_tp02/R1rho_analysis.py script.

2013-11-29 10:22:15 Tree
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