relax SVN archive

Merged revisions 21621 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r21621 | bugman | 2013-11-24 15:48:54 +0100 (Sun, 24 Nov 2013) | 3 lines

The lib.software.grace module now supports setting the X and Y axes at zero.
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The lib.software.grace module now supports setting the X and Y axes at zero.

The relax_disp.plot_disp_curves user function now produces interpolated dispersion curves.

For this the new 'num_points' and 'extend' arguments have been added to the user function to give
the user better control of this plotting. The interpolated curve is disabled from the numeric CPMG
models as these do not support interpolation, and the 'R2eff' model as interpolation is not needed.

To support this, the specific_analyses.relax_disp.optimisation.back_calc_r2eff() function has been
extended to support the CPMG frequencies or spin-lock field strengths been supplied instead of
retrieved. This allows a set of custom dispersion points to be used in the back calculation.

The dispersion target function setup was modified to prevent the recalculation of tau_CPMG values
when asked, as interpolation is not compatible with this.

Fix for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test.

The kex value check needed to be scaled back.

Increased the range of chemical shift differences in the grid search for the dispersion models.

The range was too narrow.

Updates for the dispersion auto-analysis system tests using Flemming Hansen's data.

The grid search increments have been increased by one to make sure the solution is always found.

Updated the spin-lock field strength data structures to be experiment and field specific.

This allows different spin-locks to be used as different field strengths, or different experiments.
It brings the structures in line with those for CPMG-type experiments.

Converted the dispersion api method _back_calc_r2eff() into a function of the optimisation module.

Merged revisions 21613 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r21613 | bugman | 2013-11-22 19:33:54 +0100 (Fri, 22 Nov 2013) | 7 lines

Created the --numpy-raise command line option.

When this is set, all numpy warnings will be converted to errors. This is to aid in debugging to
locate where the warning messages are coming from. These appear as RelaxWarnings, but there is no
indication as to where the problem is.
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Created the --numpy-raise command line option.

When this is set, all numpy warnings will be converted to errors. This is to aid in debugging to
locate where the warning messages are coming from. These appear as RelaxWarnings, but there is no
indication as to where the problem is.