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Relax 3.3.0

104 bytes added, 07:40, 8 September 2014
m
Equation formatting.
* Extended specific_analyses.relax_disp.optimisation.back_calc_r2eff() to handle interpolated spin-lock offset values. [https://gna.org/support/?3124 Sr #3124]: Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>. [https://gna.org/support/?3138 Sr #3138]: Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].
* Removed a wrong adding of empty offset dimension in the get_back_calc() function of target_functions.relax_disp(). [https://gna.org/support/?3124 Sr #3124]: Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>. [https://gna.org/support/?3138 Sr #3138]: Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].
* Added the back calculated R<sub>2</sub> as function of effective field in rotating frame: w_eff&omega;<sub>eff</sub>. R<sub>1&rho;</sub> R_2 /R<sub>2</sub> is defined as: R_2 R<sub>2</sub> = R<sub>1&rho;</sub> / sin^<sup>2</sup>(&theta;) - R_1 R<sub>1</sub> / tan^<sup>2</sup>(&theta;) = (R<sub>1&rho;</sub> - R_1 R<sub>1</sub> * cos^<sup>2</sup>(&theta;) ) / sin^<sup>2</sup>(&theta;). This is described more at: http://wiki.nmr-relax.com/DPL94#Equation_-_re-writed_forms. [https://gna.org/support/?3124 Sr #3124]: Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>. [https://gna.org/support/?3138 Sr #3138]: Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].
* Added an intermediate attempt to show the back calculated data in the graph for R<sub>1&rho;</sub>/R<sub>2</sub> as function of the effective field in rotating frame: w_eff. The graph is aiming for the representation of Figure 2 in Kjaergaard et al 2013. (http://dx.doi.org/10.1021/bi4001062). The figure can be seen at https://gna.org/support/download.php?file_id=20208. It becomes clear, that it is not necessary interpolate through the spin-lock offset, but it is sufficient to interpolate through the spin-lock field strengths. The necessary step was the extraction of the effective field in rotating frame, w_eff. In earlier attempt is shown at: http://wiki.nmr-relax.com/File:Matplotlib_52_N_R1_rho_R2eff_w_eff.png This though show lines for 6 offset values. The question is how to show the single line of interpolation. [https://gna.org/support/?3124 Sr #3124]: Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>. [https://gna.org/support/?3138 Sr #3138]: Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].
* Added NMR library function to convert the given frequency from rad/s to ppm units. [https://gna.org/support/?3124 Sr #3124]: Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>. [https://gna.org/support/?3138 Sr #3138]: Interpolating theta through spin-lock offset [Omega], rather than spin-lock field strength [w1].
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