Commit | Date | |
---|---|---|
[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 |
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. |
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 |
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 |
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 |