Author: tlinnet
Date: Mon Oct 6 05:19:13 2014
New Revision: 26161
URL: http://svn.gna.org/viewcvs/relax?rev=26161&view=rev
Log:
Made the value set function, set values to all spins, if it is a global
parameter.
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=26161&r1=26160&r2=26161&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/api.py (original)
+++ trunk/specific_analyses/relax_disp/api.py Mon Oct 6 05:19:13 2014
@@ -720,6 +720,7 @@
cluster_spin_list.append(free_spin_list)
cluster_spin_id_list.append(free_spin_id_list)
+ cluster_spin_sel_list.append(None)
clust_contain_spin_id_list.append(True)
return cluster_ids, cluster_spin_list, cluster_spin_id_list,
cluster_spin_sel_list, clust_contain_spin_id_list
@@ -1268,83 +1269,111 @@
is_str_list(param, 'parameter name')
is_list(value, 'parameter value')
- # Loop over the parameters.
- for i in range(len(param)):
- # 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])
-
- # Spin loop.
- for spin in spin_loop(spin_id):
- # Skip deselected spins.
- if not spin.select:
- continue
-
- # The object name.
- obj_name = param[i]
- if error:
- obj_name += '_err'
-
- # Handle the R10 parameters.
- if param[i] in ['r1']:
- # Loop over the current keys.
- for exp_type, frq, ei, mi in
loop_exp_frq(return_indices=True):
- # The parameter key.
- key = generate_r20_key(exp_type=exp_type, frq=frq)
-
- # Initialise the structure if needed.
- if not hasattr(spin, obj_name):
- setattr(spin, obj_name, {})
-
- # Set the value.
- if index == None:
- obj = getattr(spin, obj_name)
- obj[key] = value[i]
-
- # If the index is specified, let it match the
frequency index
- elif mi == index:
- obj = getattr(spin, obj_name)
- obj[key] = value[i]
-
- # Handle the R20 parameters.
- elif param[i] in PARAMS_R20:
- # Loop over the current keys.
- for exp_type, frq, ei, mi in
loop_exp_frq(return_indices=True):
- # The parameter key.
- key = generate_r20_key(exp_type=exp_type, frq=frq)
-
- # Initialise the structure if needed.
- if not hasattr(spin, obj_name):
- setattr(spin, obj_name, {})
-
- # Set the value.
- if index == None:
- obj = getattr(spin, obj_name)
- obj[key] = value[i]
-
- # If the index is specified, let it match the
frequency index
- elif mi == index:
- obj = getattr(spin, obj_name)
- obj[key] = value[i]
-
- # Handle the R2eff and I0 parameters.
- elif param[i] in ['r2eff', 'i0'] and not
isinstance(value[i], dict):
- # Loop over all the data.
- for exp_type, frq, offset, point in
loop_exp_frq_offset_point():
- # The parameter key.
- key = return_param_key_from_data(exp_type=exp_type,
frq=frq, offset=offset, point=point)
-
- # Initialise the structure if needed.
- if not hasattr(spin, obj_name):
- setattr(spin, obj_name, {})
-
- # Set the value.
- obj = getattr(spin, obj_name)
- obj[key] = value[i]
-
- # Set the other parameters.
+ # 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
else:
- setattr(spin, obj_name, value[i])
+ 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
+
+ # Spin loop.
+ for spin in spin_loop(selection=loop_select_string):
+ # Skip deselected spins.
+ if not spin.select:
+ continue
+
+ # The object name.
+ obj_name = param_i
+ if error:
+ obj_name += '_err'
+
+ # Handle the R10 parameters.
+ if param_i in ['r1']:
+ # Loop over the current keys.
+ for exp_type, frq, ei, mi in
loop_exp_frq(return_indices=True):
+ # The parameter key.
+ key = generate_r20_key(exp_type=exp_type,
frq=frq)
+
+ # Initialise the structure if needed.
+ if not hasattr(spin, obj_name):
+ setattr(spin, obj_name, {})
+
+ # Set the value.
+ if index == None:
+ obj = getattr(spin, obj_name)
+ obj[key] = value_i
+
+ # If the index is specified, let it match
the frequency index
+ elif mi == index:
+ obj = getattr(spin, obj_name)
+ obj[key] = value_i
+
+ # Handle the R20 parameters.
+ elif param_i in PARAMS_R20:
+ # Loop over the current keys.
+ for exp_type, frq, ei, mi in
loop_exp_frq(return_indices=True):
+ # The parameter key.
+ key = generate_r20_key(exp_type=exp_type,
frq=frq)
+
+ # Initialise the structure if needed.
+ if not hasattr(spin, obj_name):
+ setattr(spin, obj_name, {})
+
+ # Set the value.
+ if index == None:
+ obj = getattr(spin, obj_name)
+ obj[key] = value_i
+
+ # If the index is specified, let it match
the frequency index
+ elif mi == index:
+ obj = getattr(spin, obj_name)
+ obj[key] = value_i
+
+ # Handle the R2eff and I0 parameters.
+ elif param_i in ['r2eff', 'i0'] and not
isinstance(value_i, dict):
+ # Loop over all the data.
+ for exp_type, frq, offset, point in
loop_exp_frq_offset_point():
+ # The parameter key.
+ key =
return_param_key_from_data(exp_type=exp_type, frq=frq, offset=offset,
point=point)
+
+ # Initialise the structure if needed.
+ if not hasattr(spin, obj_name):
+ setattr(spin, obj_name, {})
+
+ # Set the value.
+ obj = getattr(spin, obj_name)
+ obj[key] = value_i
+
+ # Set the other parameters.
+ else:
+ setattr(spin, obj_name, value_i)
def set_selected_sim(self, select_sim, model_info=None):
r26161 - /trunk/specific_analyses/relax_disp/api.py