Author: bugman Date: Tue Jul 16 10:05:12 2013 New Revision: 20320 URL: http://svn.gna.org/viewcvs/relax?rev=20320&view=rev Log: Added support for the 'CR72 red' model to the relax_disp.select_model user function back end. This is the Carver and Richards 1972 analytic model with the simplification R20A = R20B. The current 'CR72' makes the same assumption, but that model will be expanded to support R20A and R20B later. This commit follows step 6 of the relaxation dispersion model addition tutorial (http://thread.gmane.org/gmane.science.nmr.relax.devel/3907). Modified: branches/relax_disp/specific_analyses/relax_disp/api.py Modified: branches/relax_disp/specific_analyses/relax_disp/api.py URL: http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?rev=20320&r1=20319&r2=20320&view=diff ============================================================================== --- branches/relax_disp/specific_analyses/relax_disp/api.py (original) +++ branches/relax_disp/specific_analyses/relax_disp/api.py Tue Jul 16 10:05:12 2013 @@ -48,7 +48,7 @@ from specific_analyses.api_common import API_common from specific_analyses.relax_disp.disp_data import average_intensity, find_intensity_keys, loop_cluster, loop_frq, loop_frq_point, loop_frq_point_key, loop_frq_point_time, loop_point, loop_time, relax_time, return_cpmg_frqs, return_index_from_disp_point, return_index_from_frq, return_key_from_disp_point_index, return_param_key_from_data, return_r2eff_arrays, return_spin_lock_nu1, return_value_from_frq_index, spin_ids_to_containers from specific_analyses.relax_disp.parameters import assemble_param_vector, assemble_scaling_matrix, disassemble_param_vector, linear_constraints, loop_parameters, param_conversion, param_index_to_param_info, param_num -from specific_analyses.relax_disp.variables import CPMG_EXP, FIXED_TIME_EXP, MODEL_LIST_FULL, MODEL_LM63, MODEL_CR72, MODEL_DPL94, MODEL_IT99, MODEL_M61, MODEL_M61B, MODEL_NOREX, MODEL_NS_2SITE_STAR, MODEL_NS_2SITE_STAR_RED, MODEL_R2EFF, R1RHO_EXP, VAR_TIME_EXP +from specific_analyses.relax_disp.variables import CPMG_EXP, FIXED_TIME_EXP, MODEL_LIST_FULL, MODEL_LM63, MODEL_CR72, MODEL_CR72_RED, MODEL_DPL94, MODEL_IT99, MODEL_M61, MODEL_M61B, MODEL_NOREX, MODEL_NS_2SITE_STAR, MODEL_NS_2SITE_STAR_RED, MODEL_R2EFF, R1RHO_EXP, VAR_TIME_EXP from target_functions.relax_disp import Dispersion from user_functions.data import Uf_tables; uf_tables = Uf_tables() from user_functions.objects import Desc_container @@ -609,7 +609,7 @@ def _select_model(self, model=MODEL_R2EFF): """Set up the model for the relaxation dispersion analysis. - @keyword model: The relaxation dispersion analysis type. This can be one of 'R2eff', 'No Rex', 'LM63', 'CR72', 'IT99', 'M61', 'DPL94', 'M61 skew', 'NS 2-site star', 'NS 2-site star red'. + @keyword model: The relaxation dispersion analysis type. This can be one of 'R2eff', 'No Rex', 'LM63', 'CR72', 'CR72 red', 'IT99', 'M61', 'DPL94', 'M61 skew', 'NS 2-site star', 'NS 2-site star red'. @type model: str """ @@ -656,6 +656,14 @@ # CR72 model. elif model == MODEL_CR72: print("The Carver and Richards (1972) 2-site model for all time scales.") + params = [] + for frq in loop_frq(): + params.append('r2') + params += ['pA', 'dw', 'kex'] + + # CR72 red model. + elif model == MODEL_CR72_RED: + print("The Carver and Richards (1972) 2-site model for all time scales, whereby the simplification R20A = R20B is assumed.") params = [] for frq in loop_frq(): params.append('r2')