Author: tlinnet
Date: Mon Oct 6 17:07:55 2014
New Revision: 26169
URL: http://svn.gna.org/viewcvs/relax?rev=26169&view=rev
Log:
Updated the API set_param_values() function to use model_loop() to get the
spin_ids from the cluster.
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=26169&r1=26168&r2=26169&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/api.py (original)
+++ trunk/specific_analyses/relax_disp/api.py Mon Oct 6 17:07:55 2014
@@ -1170,46 +1170,42 @@
is_str_list(param, 'parameter name')
is_list(value, 'parameter value')
- # Get the looping list over cluster ids.
- cluster_ids, cluster_spin_list, cluster_spin_id_list,
cluster_spin_sel_list, clust_contain_spin_id_list =
self.loop_cluster_ids(spin_id=spin_id)
-
- # Loop over the cluster ids.
- for j, cluster_id in enumerate(cluster_ids):
- # Get the spins, ids and if the cluster contains the spin of
interest.
- cluster_spins = cluster_spin_list[j]
- cluster_spin_ids = cluster_spin_id_list[j]
- spin_of_interest = clust_contain_spin_id_list[j]
- cluster_spin_sel = cluster_spin_sel_list[j]
-
- # If spin of interest is present:
- if spin_of_interest:
- # If it is a free free spin, then calculate per spin.
- if cluster_id == 'free spins':
- select_string = spin_id
+ # Loop over the spin blocks.
+ model_index = -1
+ for spin_ids in self.model_loop():
+ # Increment the model index.
+ model_index += 1
+
+ # The spin containers.
+ spins = spin_ids_to_containers(spin_ids)
+
+ # Skip deselected clusters.
+ skip = True
+ for spin in spins:
+ if spin.select:
+ skip = False
+ if skip:
+ continue
+
+ # Loop over the parameters.
+ for i in range(len(param)):
+ param_i = param[i]
+ value_i = value[i]
+
+ # Is the parameter is valid?
+ if not self._PARAMS.contains(param_i):
+ raise RelaxError("The parameter '%s' is not valid for
this data pipe type." % param_i)
+
+ # If the parameter is a global parameter, then change for
all spins part of the cluster.
+ if param_i in ['pA', 'kex', 'tex', 'kB', 'kC', 'kex_AB',
'kex_BC', 'kex_AC']:
+ selection_list = spin_ids
else:
- select_string = cluster_spin_sel
-
- # Loop over the parameters.
- for i in range(len(param)):
- param_i = param[i]
- value_i = value[i]
-
- # Is the parameter is valid?
- if not self._PARAMS.contains(param_i):
- raise RelaxError("The parameter '%s' is not valid
for this data pipe type." % param_i)
-
- # If the parameter is a global parameter, then change
for all spins part of the cluster.
- if param_i in ['pA', 'kex', 'tex', 'kB', 'kC', 'kex_AB',
'kex_BC', 'kex_AC']:
- loop_select_string = select_string
- else:
- loop_select_string = spin_id
-
+ selection_list = [spin_id]
+
+ # Now loop over selections in the list.
+ for selection in selection_list:
# Spin loop.
- for spin in spin_loop(selection=loop_select_string):
- # Skip deselected spins.
- if not spin.select:
- continue
-
+ for spin in spin_loop(selection=selection):
# The object name.
obj_name = param_i
if error:
r26169 - /trunk/specific_analyses/relax_disp/api.py