r26162 - /trunk/specific_analyses/relax_disp/api.py -- October 06, 2014 - 05:19

Author: tlinnet
Date: Mon Oct  6 05:19:15 2014
New Revision: 26162

URL: http://svn.gna.org/viewcvs/relax?rev=26162&view=rev
Log:
Moved teh skipping of protons away from looping function.

Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() 
does not calculate chi2 value for clustered residues.

Modified:
    trunk/specific_analyses/relax_disp/api.py

Modified: trunk/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/api.py?rev=26162&r1=26161&r2=26162&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/api.py   (original)
+++ trunk/specific_analyses/relax_disp/api.py   Mon Oct  6 05:19:15 2014
@@ -287,6 +287,10 @@
                         for si, spin in enumerate(cluster_spins):
                             cur_spin_id = cluster_spin_ids[si]
 
+                            # Skip protons for MMQ data.
+                            if spin.model in MODEL_LIST_MMQ and spin.isotope 
== '1H':
+                                continue
+
                             # Get the attached proton.
                             proton = None
                             if proton_mmq_flag:
@@ -305,6 +309,11 @@
                         # Pack the data.
                         for si, spin in enumerate(cluster_spins):
                             cur_spin_id = cluster_spin_ids[si]
+
+                            # Skip protons for MMQ data.
+                            if spin.model in MODEL_LIST_MMQ and spin.isotope 
== '1H':
+                                continue
+
                             pack_back_calc_r2eff(spin=spin, 
spin_id=cur_spin_id, si=si, back_calc=back_calc, 
proton_mmq_flag=proton_mmq_flag)
 
 
@@ -674,10 +683,6 @@
                     if not clust_spin.select:
                         continue
 
-                    # Skip protons for MMQ data.
-                    if clust_spin.model in MODEL_LIST_MMQ and 
clust_spin.isotope == '1H':
-                        continue
-
                     # Add to list.
                     cluster_id_spin_list.append(clust_spin)
                     cluster_id_spin_id_list.append(clust_spin_id)
@@ -711,10 +716,6 @@
             free_spin_list = []
             free_spin_id_list = []
             for cur_spin, cur_spin_id in spin_loop(selection=spin_id, 
return_id=True, skip_desel=True):
-                # Skip protons for MMQ data.
-                if cur_spin.model in MODEL_LIST_MMQ and cur_spin.isotope == 
'1H':
-                    continue
-
                 free_spin_list.append(cur_spin)
                 free_spin_id_list.append(cur_spin_id)