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)
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