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Commit Date  
[r21732] by bugman

Simple fix for the new lib.periodic_table module.

2013-12-02 09:21:40 Tree
[r21731] by bugman

Created the lib.periodic_table module for storing information about the periodic table.

This is via the periodic_table object which will have different methods for obtaining different
information about an element.

2013-12-02 09:13:58 Tree
[r21730] by bugman

Created the Structure.test_read_gaussian_strychnine system test.

This will be used for implementing and testing the structure.read_gaussian user function.

2013-12-02 07:37:02 Tree
[r21729] by bugman

Added another Gaussian log file of strchnine, this time with DFT structure optimisation.

The file is bzip2 compressed to save space.

2013-12-02 07:33:37 Tree
[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
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