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Commit Date  
[r21728] by bugman

Added the 'NS MMQ 3-site' models to the dispersion variables.

This is for the 'NS MMQ 3-site' and 'NS MMQ 3-site (linear)' CPMG dispersion models.

This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list

2013-12-01 20:56:32 Tree
[r21727] by bugman

Created the Relax_disp.test_ns_mmq_3site_branched system test.

This is for the 'NS MMQ 3-site (branched)' CPMG dispersion model.

This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suite

2013-12-01 19:56:43 Tree
[r21726] by bugman

Created a relax script for back calculating R2eff values for the same parameters as cpmg_fit.

This is for the 'NS MMQ 3-site (branched)' CPMG dispersion model.

This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suite

2013-12-01 19:29:01 Tree
[r21725] by bugman

A big change to the usage of the relax_disp.r2eff_read_spin user function.

Now the nu_CPMG frequency or the spin-lock field strength must be set prior to calling this user
function. This allows for more flexibility as often the experiment IDs and frequency values in the
files do not match to the same number of decimal places. The frequency is no longer read from the
file but must be preset.

2013-12-01 19:12:40 Tree
[r21724] by bugman

The relax_disp.r2eff_read_spin user function now really strips comments and empty lines from the file.

2013-12-01 18:50:48 Tree
[r21723] by bugman

Missing import of a RelaxWarning.

2013-12-01 18:47:06 Tree
[r21722] by bugman

Created data for a 'NS MMQ 3-site (branched)' model using cpmg_fit from Dmitry Korzhnev.

2013-12-01 18:35:38 Tree
[r21721] by bugman

Another 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.

This second problem is only for the numeric CPMG models for when all data at one magnetic field
strength is missing. When the relaxation dispersion target function is being set up, the creation
of the self.power data structure holding the number of CPMG blocks fails. The problem is that the
relaxation time for the missing field strength is set to NaN. This is now caught using
lib.float.isNaN().

2013-11-29 14:14:01 Tree
[r21720] by bugman

Modified the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test to catch another failure.

This is the failure of all numeric models when all data from one magnetic field strength is missing
for a spin.

2013-11-29 14:01:09 Tree
[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
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