Hi Troels, The R2_eff value stored in spin.r2eff should already contain the R1 contribution. Have a look lib.dispersion.dpl94. The spin.r2eff value is equivalent to the back_calc value. If you would like to isolate the pure R1rho contribution, that would be the spin.r20 parameter. So maybe if you use grace.write with the theta parameter on the X-axis and r20 on the Y-axis, this will already automatically work. Regards, Edward On 12 March 2014 14:32, Troels Emtekær Linnet <tlinnet@xxxxxxxxx> wrote:
The two issues I am trying to resolve, is to make graphs of: R2_eff as function of Omega_eff. https://gna.org/support/?3124 where R2,eff = (R1rho - R1*cos(t)*2) / sin(t) *2 I would implement another function to calculate this, as: R1rho : spin.r2eff R1 is the loaded R1 values : spin.ri_data and theta I just calculated. And plot R1rho as function of theta (and looping over offset). I think I will now try to implement the relax_disp.write_disp_curves for R1rho as function of theta. best Troels Troels Emtekær Linnet 2014-03-12 13:54 GMT+01:00 Edward d'Auvergne <edward@xxxxxxxxxxxxx>:Hi, What does the output look like? Could you copy and paste an example? I'm guessing the relax code is now fully functional so that these files can be created. If so, then creating these files in the auto-analysis would not be a problem. What is the plan for the relax_disp.write_disp_curves user function? Regards, Edward On 12 March 2014 13:43, Troels Emtekær Linnet <tlinnet@xxxxxxxxx> wrote:Hi Edward. I would like to add the custom to write out: value.write(param='theta', file='theta.out') value.write(param='w_eff', file='w_eff.out') For those models who are in the list MODEL_LIST_R1RHO_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_M61, MODEL_M61B, MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] """The list of the R2eff model together with all dispersion models specifically for R1rho-type experiments.""" In the relax_disp auto-analysis, in write_results() I was thinking to add: # The theta/w_eff parameter. if model in MODEL_LIST_R1RHO_FULL: self.interpreter.value.write(param='theta', file='theta.out', dir=path, force=True) self.interpreter.value.write(param='w_eff', file='w_eff.out', dir=path, force=True) Do you support this? Best Troels Troels Emtekær Linnet _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@xxxxxxx To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel