Author: bugman
Date: Wed Jan 14 17:12:39 2009
New Revision: 8441
URL: http://svn.gna.org/viewcvs/relax?rev=8441&view=rev
Log:
The internal structural object load_pdb() method now uses the pack_structs()
base class method.
Modified:
branches/multi_structure/generic_fns/structure/internal.py
Modified: branches/multi_structure/generic_fns/structure/internal.py
URL:
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/internal.py?rev=8441&r1=8440&r2=8441&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/internal.py (original)
+++ branches/multi_structure/generic_fns/structure/internal.py Wed Jan 14
17:12:39 2009
@@ -641,27 +641,20 @@
# Loop over all models in the PDB file.
model_index = 0
+ orig_model_num = []
+ mol_conts = []
for model_num, model_records in self.__parse_models(file_path):
# Only load the desired model.
if read_model and model_num not in read_model:
continue
- # Print out.
- if model_num != None:
- print "%-25s %-10s" % ("Loading from model: ", `model_num`)
-
- # Set the target model number.
- if set_model_num:
- new_model_num = set_model_num[model_index]
- else:
- new_model_num = model_num
- print "%-25s %-10s\n" % ("Loading to model: ", `new_model_num`)
-
- # Add a new model.
- self.structural_data.add_item(new_model_num)
+ # Store the original model number.
+ orig_model_num.append(model_num)
# Loop over the molecules of the model.
+ mol_conts.append([])
mol_index = 0
+ orig_mol_num = []
for mol_num, mol_records in self.__parse_mols(model_records):
# Set the target molecule name.
if set_mol_name:
@@ -670,24 +663,26 @@
# Set the name to the file name plus the structure number.
new_mol_name = file_root(file) + '_mol' + `mol_num`
- # Print out.
- print "%-25s %-10s" % ("Loading from molecule: ", `mol_num`)
- print "%-25s %-10s" % ("Structure ID string: ", `new_mol_name`)
+ # Store the original mol number.
+ orig_mol_num.append(mol_num)
# Generate the molecule container.
mol = MolContainer(mol_name=new_mol_name, file_name=file,
file_path=path, file_model=model_num, file_mol_num=mol_num)
- # Add the molecule to the last model.
- self.structural_data[-1].mol.add_item(mol_name=new_mol_name,
mol_cont=mol)
-
# Fill the molecular data object.
-
self.structural_data[-1].mol[-1].fill_object_from_pdb(mol_records)
+ mol.fill_object_from_pdb(mol_records)
+
+ # Store the molecule container.
+ mol_conts[model_index].append(mol)
# Increment the molecule index.
mol_index = mol_index + 1
# Increment the model index.
model_index = model_index + 1
+
+ # Create the structural data data structures.
+ self.pack_structs(mol_conts, orig_model_num=orig_model_num,
set_model_num=set_model_num, orig_mol_num=orig_mol_num,
set_mol_name=set_mol_name)
# Loading worked.
return True
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