Author: bugman
Date: Mon Nov 17 10:20:31 2014
New Revision: 26588
URL: http://svn.gna.org/viewcvs/relax?rev=26588&view=rev
Log:
Fix for bug #22961 (https://gna.org/bugs/?22961)
This is the failure of relaxation data loading with the message "IndexError:
list index out of
range". The bug was found by Julien Orts.
It is triggered by loading relaxation data from a file containing spin name
information and
supplying the spin ID using the spin name to restrict data loading to a spin
subset. To solve the
problem, the pipe_control.relax_data.pack_data() function has been redesigned.
Now the selection
union concept of Chris MacRaild's selection object is being used by joining the
spin ID constructed
from the data file and the user supplied spin ID with '&', and using this to
isolate the correct
spin system.
Modified:
trunk/pipe_control/relax_data.py
Modified: trunk/pipe_control/relax_data.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/relax_data.py?rev=26588&r1=26587&r2=26588&view=diff
==============================================================================
--- trunk/pipe_control/relax_data.py (original)
+++ trunk/pipe_control/relax_data.py Mon Nov 17 10:20:31 2014
@@ -750,63 +750,45 @@
# Loop over the spin data.
data = []
for i in range(N):
+ # A selection union.
+ select_id = spin_ids[i]
+ if spin_id != None:
+ select_id = "%s&%s" % (select_id, spin_id)
+
# Get the corresponding spin container.
- match_mol_names, match_res_nums, match_res_names, spins =
return_spin_from_selection(spin_ids[i], full_info=True, multi=True)
- if spins in [None, []]:
+ match_mol_names, match_res_nums, match_res_names, spins =
return_spin_from_selection(select_id, full_info=True, multi=True)
+
+ # No spin.
+ if len(spins) == 0:
+ continue
+
+ # Check that only a singe spin is present.
+ if len(spins) > 1:
+ if ids:
+ raise RelaxMultiSpinIDError(spin_ids[i], ids)
+ else:
+ raise RelaxMultiSpinIDError(spin_ids[i], ids)
+ if len(spins) == 0:
raise RelaxNoSpinError(spin_ids[i])
- # Remove non-matching spins.
- if select_obj:
- new_spins = []
- new_mol_names = []
- new_res_nums = []
- new_res_names = []
- new_ids = []
- for j in range(len(spins)):
- if select_obj.contains_spin(spin_num=spins[j].num,
spin_name=spins[j].name, res_num=match_res_nums[j],
res_name=match_res_names[j], mol=match_mol_names[j]):
- new_spins.append(spins[j])
- new_mol_names.append(match_mol_names[j])
- new_res_nums.append(match_res_nums[j])
- new_res_names.append(match_res_names[j])
-
new_ids.append(generate_spin_id_unique(mol_name=mol_names[i],
res_num=res_nums[i], res_name=res_names[i], spin_num=spins[j].num,
spin_name=spins[j].name))
- new_id = new_ids[0]
-
- # Aliases for normal operation.
- else:
- new_spins = spins
- new_mol_names = match_mol_names
- new_res_nums = match_res_nums
- new_res_names = match_res_names
- new_id = spin_ids[i]
- new_ids = None
-
- # Check that only a singe spin is present.
- if len(new_spins) > 1:
- if new_ids:
- raise RelaxMultiSpinIDError(spin_ids[i], new_ids)
- else:
- raise RelaxMultiSpinIDError(spin_ids[i], new_ids)
- if len(new_spins) == 0:
- raise RelaxNoSpinError(spin_ids[i])
-
# Loop over the spins.
- for j in range(len(new_spins)):
+ for j in range(len(spins)):
# No match to the selection.
- if select_obj and not
select_obj.contains_spin(spin_num=new_spins[j].num,
spin_name=new_spins[j].name, res_num=new_res_nums[j],
res_name=new_res_names[j], mol=new_mol_names[j]):
+ if select_obj and not
select_obj.contains_spin(spin_num=spins[j].num, spin_name=spins[j].name,
res_num=res_nums[j], res_name=res_names[j], mol=mol_names[j]):
continue
# Initialise the spin data if necessary.
- if not hasattr(new_spins[j], 'ri_data') or new_spins[j].ri_data ==
None:
- new_spins[j].ri_data = {}
- if not hasattr(new_spins[j], 'ri_data_err') or
new_spins[j].ri_data_err == None:
- new_spins[j].ri_data_err = {}
+ if not hasattr(spins[j], 'ri_data') or spins[j].ri_data == None:
+ spins[j].ri_data = {}
+ if not hasattr(spins[j], 'ri_data_err') or spins[j].ri_data_err ==
None:
+ spins[j].ri_data_err = {}
# Update all data structures.
- new_spins[j].ri_data[ri_id] = values[i]
- new_spins[j].ri_data_err[ri_id] = errors[i]
+ spins[j].ri_data[ri_id] = values[i]
+ spins[j].ri_data_err[ri_id] = errors[i]
# Append the data for printing out.
- data.append([new_id, repr(values[i]), repr(errors[i])])
+ data.append([spin_ids[j], repr(values[i]), repr(errors[i])])
# Print out.
if verbose:
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