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
[email protected]
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
