Author: bugman
Date: Wed Jan 14 18:55:55 2009
New Revision: 8448
URL: http://svn.gna.org/viewcvs/relax?rev=8448&view=rev
Log:
The Scientific python structural object load_pdb() method now uses
pack_structs().
Modified:
branches/multi_structure/generic_fns/structure/scientific.py
Modified: branches/multi_structure/generic_fns/structure/scientific.py
URL:
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/scientific.py?rev=8448&r1=8447&r2=8448&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/scientific.py (original)
+++ branches/multi_structure/generic_fns/structure/scientific.py Wed Jan 14
18:55:55 2009
@@ -594,19 +594,26 @@
print "Loading all structures from the PDB file."
# Load all models.
- models = []
model_flag = True
model_num = 1
+ orig_model_num = []
+ mol_conts = []
while 1:
# Only load the desired model.
if read_model and model_num not in read_model:
continue
- # Load the pdb files.
+ # Append an empty list to the molecule container structure for a
new model.
+ mol_conts.append([])
+
+ # Store the original model number.
+ orig_model_num.append(model_num)
+
+ # Load the PDB file.
model = Scientific.IO.PDB.Structure(file_path, model_num)
# No model 1.
- if not len(model) and not len(models):
+ if not len(model) and not len(mol_conts):
# Load the PDB without a model number.
model = Scientific.IO.PDB.Structure(file_path)
model_flag = False
@@ -624,11 +631,16 @@
if verbosity:
print model
- # Append the model to the list.
- models.append(model)
+ # Append the molecules.
+ for key in model.molecules.keys():
+ mol_conts[-1].append(model.molecules[key])
# Increment the model counter.
model_num = model_num + 1
+ # Create the structural data data structures.
+ print mol_conts
+ self.pack_structs(mol_conts, orig_model_num=orig_model_num,
set_model_num=set_model_num, orig_mol_num=range(1, len(mol_conts[0])),
set_mol_name=set_mol_name)
+
# Loading worked.
return True
_______________________________________________
relax (http://nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
