Author: tlinnet Date: Tue Jun 17 09:18:39 2014 New Revision: 24010 URL: http://svn.gna.org/viewcvs/relax?rev=24010&view=rev Log: Added missing instances of cleaning the data.
Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis. Modified: branches/disp_spin_speed/target_functions/relax_disp.py Modified: branches/disp_spin_speed/target_functions/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/target_functions/relax_disp.py?rev=24010&r1=24009&r2=24010&view=diff ============================================================================== --- branches/disp_spin_speed/target_functions/relax_disp.py (original) +++ branches/disp_spin_speed/target_functions/relax_disp.py Tue Jun 17 09:18:39 2014 @@ -1309,6 +1309,9 @@ # Back calculate the R2eff values. r2eff_mmq_cr72(r20=r20, pA=pA, pB=pB, dw=aliased_dw, dwH=aliased_dwH, kex=kex, k_AB=k_AB, k_BA=k_BA, cpmg_frqs=self.cpmg_frqs[ei], inv_tcpmg=self.inv_relax_times[ei], tcp=self.tau_cpmg[ei], back_calc=self.back_calc[ei]) + # Clean the data for all values, which is left over at the end of arrays. + self.back_calc[ei] = self.back_calc[ei]*self.disp_struct[ei] + # For all missing data points, set the back-calculated value to the measured values so that it has no effect on the chi-squared value. if self.has_missing: # Replace with values. @@ -1340,6 +1343,9 @@ # Reshape R20 to per experiment, spin and frequency. self.back_calc[:] = multiply.outer( R20.reshape(self.NE, self.NS, self.NM), self.no_nd_ones ) + + # Clean the data for all values, which is left over at the end of arrays. + self.back_calc = self.back_calc*self.disp_struct ## For all missing data points, set the back-calculated value to the measured values so that it has no effect on the chi-squared value. if self.has_missing: @@ -1554,6 +1560,9 @@ # Back calculate the R2eff values for each experiment type. self.r2eff_ns_mmq[ei](M0=self.M0, m1=self.m1, m2=self.m2, R20A=r20, R20B=r20, pA=pA, pB=pB, dw=aliased_dw, dwH=aliased_dwH, k_AB=k_AB, k_BA=k_BA, inv_tcpmg=self.inv_relax_times[ei], tcp=self.tau_cpmg[ei], back_calc=self.back_calc[ei], num_points=self.num_disp_points[ei], power=self.power[ei]) + # Clean the data for all values, which is left over at the end of arrays. + self.back_calc[ei] = self.back_calc[ei]*self.disp_struct[ei] + # For all missing data points, set the back-calculated value to the measured values so that it has no effect on the chi-squared value. if self.has_missing: # Replace with values. @@ -1811,7 +1820,6 @@ return chi2_rankN(self.values, self.back_calc, self.errors) - def func_TSMFK01(self, params): """Target function for the the Tollinger et al. (2001) 2-site very-slow exchange model, range of microsecond to second time scale. _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org 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-commits