Author: bugman Date: Tue Dec 10 11:58:55 2013 New Revision: 21930 URL: http://svn.gna.org/viewcvs/relax?rev=21930&view=rev Log: Bug fix for the dispersion grid_search_setup() optimisation function.
This function was not updated for the recent addition of the spin-lock or hard pulse offset dimension in the specific_analyses.relax_disp.disp_data module (and hence all structures used by the dispersion target functions). The loop_exp_frq_point() function call has been replaced by a loop_exp_frq_offset_point() function call to allow the 'R2eff' model parameters to be looped over. For more details, see the thread http://thread.gmane.org/gmane.science.nmr.relax.scm/19685. This solution was mentioned at http://thread.gmane.org/gmane.science.nmr.relax.scm/19685/focus=4859. Modified: trunk/specific_analyses/relax_disp/optimisation.py Modified: trunk/specific_analyses/relax_disp/optimisation.py URL: http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=21930&r1=21929&r2=21930&view=diff ============================================================================== --- trunk/specific_analyses/relax_disp/optimisation.py (original) +++ trunk/specific_analyses/relax_disp/optimisation.py Tue Dec 10 11:58:55 2013 @@ -35,7 +35,7 @@ from lib.errors import RelaxError from lib.text.sectioning import subsection from multi import Memo, Result_command, Slave_command -from specific_analyses.relax_disp.disp_data import has_disp_data, has_proton_mmq_cpmg, loop_exp, loop_exp_frq, loop_exp_frq_point, loop_frq, loop_offset, pack_back_calc_r2eff, return_cpmg_frqs, return_index_from_disp_point, return_index_from_exp_type, return_index_from_frq, return_offset_data, return_param_key_from_data, return_r1_data, return_r2eff_arrays, return_spin_lock_nu1, return_value_from_frq_index +from specific_analyses.relax_disp.disp_data import has_disp_data, has_proton_mmq_cpmg, loop_exp, loop_exp_frq, loop_exp_frq_offset_point, loop_frq, loop_offset, pack_back_calc_r2eff, return_cpmg_frqs, return_index_from_disp_point, return_index_from_exp_type, return_index_from_frq, return_offset_data, return_param_key_from_data, return_r1_data, return_r2eff_arrays, return_spin_lock_nu1, return_value_from_frq_index from specific_analyses.relax_disp.parameters import assemble_param_vector, assemble_scaling_matrix, disassemble_param_vector, linear_constraints, loop_parameters, param_conversion, param_num from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ, EXP_TYPE_LIST_CPMG, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_LIST_MMQ, MODEL_LM63, MODEL_M61, MODEL_M61B, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_TAP03, MODEL_TP02 from target_functions.relax_disp import Dispersion @@ -179,8 +179,9 @@ # The R2eff model. if cdp.model_type == 'R2eff': - # Loop over each spectrometer frequency and dispersion point. - for exp_type, frq, point in loop_exp_frq_point(): + # Loop over each experiment type, spectrometer frequency, offset and dispersion point. + for exp_type, frq, offset, point in loop_exp_frq_offset_point(): + print exp_type, frq, point # Loop over the parameters. for param_name, param_index, si, r20_key in loop_parameters(spins=spins): # R2eff relaxation rate (from 1 to 40 s^-1). @@ -278,6 +279,9 @@ # Diagonal scaling of minimisation options. lower_new = [] upper_new = [] + print lower + print upper + print scaling_matrix for i in range(n): lower_new.append(lower[i] / scaling_matrix[i, i]) upper_new.append(upper[i] / scaling_matrix[i, i]) _______________________________________________ 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