Author: han87
Date: Mon Jun 20 10:07:35 2011
New Revision: 13121
URL: http://svn.gna.org/viewcvs/relax?rev=13121&view=rev
Log:
Debugging the user functions load_xyz() and test_read_xyz_internal2
().
The user functions load_xyz() in 'generic_fns/structure/
internal.py' and test_read_xyz_internal2() in 'test_suite/
system_tests/structure.py' have been changed so that the molecule
name can be read properly.
Modified:
branches/xyz/generic_fns/structure/internal.py
branches/xyz/test_suite/system_tests/structure.py
Modified: branches/xyz/generic_fns/structure/internal.py
URL: http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/
structure/internal.py?rev=13121&r1=13120&r2=13121&view=diff
=====================================================================
=========
--- branches/xyz/generic_fns/structure/internal.py (original)
+++ branches/xyz/generic_fns/structure/internal.py Mon Jun 20
10:07:35 2011
@@ -853,8 +853,9 @@
if set_mol_name:
new_mol_name.append(set_mol_name[mol_index])
else:
- # Set the name to the file name plus the
structure number.
- new_mol_name.append(file_root(file) + '_mol' +
repr(mol_index))
+ if mol_index==0:
+ #Set the name to the file name plus the
structure number.
+ new_mol_name.append(file_root(file) + '_mol' +
repr(mol_index+1))
# Store the original mol number.
orig_mol_num.append(mol_index)
@@ -874,7 +875,8 @@
# Increment the model index.
model_index = model_index + 1
-
+
+ orig_mol_num=[0]
# 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=new_mol_name,
file_name=file, file_path=path)
Modified: branches/xyz/test_suite/system_tests/structure.py
URL: http://svn.gna.org/viewcvs/relax/branches/xyz/test_suite/
system_tests/structure.py?rev=13121&r1=13120&r2=13121&view=diff
=====================================================================
=========
--- branches/xyz/test_suite/system_tests/structure.py (original)
+++ branches/xyz/test_suite/system_tests/structure.py Mon Jun 20
10:07:35 2011
@@ -659,10 +659,10 @@
self.interpreter.structure.read_xyz(file='SSS-cluster4-new-
test.xyz', dir=path)
# Test the molecule name.
- self.assertEqual(cdp.structure.structural_data[0].mol
[0].mol_name, 'SSS-cluster4-new-test')
+ self.assertEqual(cdp.structure.structural_data[0].mol
[0].mol_name, 'SSS-cluster4-new-test_mol1')
# Load a single atom and test it.
- self.interpreter.structure.load_spins('SSS-cluster4-new-
test:3@C')
+ self.interpreter.structure.load_spins('SSS-cluster4-new-
test_mol1:@C')
self.assertEqual(count_spins(), 1)
# Try loading a few protons.
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