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Commit Date  
[r21208] by tlinnet

Small corrections to r1rho settings script.

2013-10-22 08:17:40 Tree
[r21207] by bugman

Shifted the 'NS CPMG 2-site expanded' model to the top of the CPMG numerical solutions in the manual.

This is because this is the default model which should be used in most cases.

2013-10-22 06:47:56 Tree
[r21206] by tlinnet

Added test data where both the spin-lock time, the spin lock offset and the spin lock field is varied.

The data is published in:
A Folded Excited State of Ligand-Free Nuclear Coactivator Binding Domain (NCBD) Underlies Plasticity in Ligand Recognition.
Kjaergaard, M., Andersen, L., Nielsen, L.D. & Teilum, K. (2013).
Biochemistry 52, 1686–1693

with experimental conditions that
"off-resonance R1rho relaxation dispersion experiments on 15N were recorded at 18.8 T and 31 C."
"using the pulse sequence of Mulder et al. with spin-lock field strengths from 431 to 1649 Hz and offsets ranging from 0 to 10000 Hz."

2013-10-21 17:56:20 Tree
[r21205] by bugman

Fixes for 2 Relax_disp GUI tests to match the model-free fixes of r21182.

The Fake_right_click.GetPosition() method now returns a wx.Point object.

2013-10-21 14:06:20 Tree
[r21204] by bugman

Fix for a bug introduced at r21202 - the call to the calculate_r2eff() must also be made private.

2013-10-21 14:03:15 Tree
[r21203] by bugman

Fix for the Mf.test_mf_auto_analysis system test on MS Windows.

The Fake_right_click.GetPosition() method now returns a valid position. This is the original
(10, 10) position.

2013-10-21 14:01:01 Tree
[r21202] by bugman

The specific API calculate_r2eff() method for the dispersion analysis is now private.

This is not part of the API, so it must be made private for the test suite to pass.

2013-10-21 13:34:14 Tree
[r21201] by bugman

Loosened the test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test for Mac OS X.

Even the calc user function does not help, the results are quite different between different systems.

2013-10-21 13:11:15 Tree
[r21200] by bugman

Redesigned the Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test.

The R2A and R2B rates cannot be distinguished for this data, therefore there was no unique solution.
This resulted in too much variability between 32 and 64-bit systems as well as different operating
systems. Instead a single calc user function call is used to determine the chi-squared value for a
fixed set of parameters.

2013-10-21 13:01:24 Tree
[r21199] by bugman

Fixes for the calc user function for the dispersion analysis.

This now does something logical for the non-R2eff models. The chi-squared value is now being
calculated and stored. Previously this was only calculating the R2eff/R1rho values for fixed
relaxation time period data for the 'R2eff' model and failing for all others. Now the pre-existing
_back_calc_r2eff() method is used to back-calculate and store the chi-squared value.

2013-10-21 12:59:04 Tree
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