Author: han87
Date: Fri Jun 24 11:50:33 2011
New Revision: 13214
URL: http://svn.gna.org/viewcvs/relax?rev=13214&view=rev
Log:
Debugging the user function load_xyz() and changing the system
test_read_xyz_internal2().
Debugging the user function load_xyz() in generic_fns/structure/
internal.py and changing the system test test_read_xyz_internal2()
so that loading a desired model can be achieved.
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=13214&r1=13213&r2=13214&view=diff
=====================================================================
=========
--- branches/xyz/generic_fns/structure/internal.py (original)
+++ branches/xyz/generic_fns/structure/internal.py Fri Jun 24
11:50:33 2011
@@ -833,13 +833,17 @@
# Loop over all models in the XYZ file.
mol_index=0
model_index = 0
+ model_increment = 0
orig_model_num = []
mol_conts = []
orig_mol_num = []
new_mol_name = []
for model_records in self.__parse_models_xyz(file_path):
+ # Increment the model_increment
+ model_increment = model_increment +1
+
# Only load the desired model.
- if read_model and model_index not in read_model:
+ if read_model and model_increment not in read_model:
continue
# Store the original model number.
@@ -875,7 +879,7 @@
# 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=13214&r1=13213&r2=13214&view=diff
=====================================================================
=========
--- branches/xyz/test_suite/system_tests/structure.py (original)
+++ branches/xyz/test_suite/system_tests/structure.py Fri Jun 24
11:50:33 2011
@@ -656,7 +656,7 @@
path = status.install_path + sep+'test_suite'+sep
+'shared_data'+sep+'structures'
# Read the xyz.
- self.interpreter.structure.read_xyz(file='SSS-cluster4-
new-test.xyz', dir=path)
+ self.interpreter.structure.read_xyz(file='SSS-cluster4-
new-test.xyz', dir=path, read_model=[1,3])
# Test the molecule name.
self.assertEqual(cdp.structure.structural_data[0].mol
[0].mol_name, 'SSS-cluster4-new-test_mol1')
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