Author: bugman Date: Thu Mar 12 12:38:58 2015 New Revision: 27806 URL: http://svn.gna.org/viewcvs/relax?rev=27806&view=rev Log: Bug fix for the frame order target function (introduced recently in r27715).
The copy.deepcopy() function is now used for all numpy input data to avoid the data from being modified between function calls. This is important for missing RDC and PCS data which is sent in as NaN values. In the target function __init__() method, the NaN values are replaced by 0.0 after the self.missing_rdc and self.missing_pcs structures have been by checking for NaN values. However the recent specific_analyses.frame_order.optimisation change in the Frame_order_minimise_command slave command to printout the number of integration points resulted in the target function being initialised twice, causing all NaN values to be 0.0 in the second initialisation. Hence all missing data was being treated as real data with values of 0.0. Modified: branches/frame_order_cleanup/target_functions/frame_order.py Modified: branches/frame_order_cleanup/target_functions/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/frame_order.py?rev=27806&r1=27805&r2=27806&view=diff ============================================================================== --- branches/frame_order_cleanup/target_functions/frame_order.py (original) +++ branches/frame_order_cleanup/target_functions/frame_order.py Thu Mar 12 12:38:58 2015 @@ -1,6 +1,6 @@ ############################################################################### # # -# Copyright (C) 2009-2014 Edward d'Auvergne # +# Copyright (C) 2009-2015 Edward d'Auvergne # # # # This file is part of the program relax (http://www.nmr-relax.com). # # # @@ -120,21 +120,21 @@ # Store the agrs. self.model = model - self.full_tensors = full_tensors - self.full_in_ref_frame = full_in_ref_frame - self.rdc = rdcs - self.rdc_weights = rdc_weights - self.rdc_vect = rdc_vect - self.dip_const = dip_const - self.pcs = pcs - self.pcs_weights = pcs_weights - self.atomic_pos = atomic_pos - self.temp = temp - self.frq = frq + self.full_tensors = deepcopy(full_tensors) + self.full_in_ref_frame = deepcopy(full_in_ref_frame) + self.rdc = deepcopy(rdcs) + self.rdc_weights = deepcopy(rdc_weights) + self.rdc_vect = deepcopy(rdc_vect) + self.dip_const = deepcopy(dip_const) + self.pcs = deepcopy(pcs) + self.pcs_weights = deepcopy(pcs_weights) + self.atomic_pos = deepcopy(atomic_pos) + self.temp = deepcopy(temp) + self.frq = deepcopy(frq) self.total_num_params = len(init_params) self.sobol_max_points = sobol_max_points self.sobol_oversample = sobol_oversample - self.com = com + self.com = deepcopy(com) self.pivot_opt = pivot_opt self.quad_int = quad_int _______________________________________________ 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