r13234 - in /branches/xyz: generic_fns/mol_res_spin.py generic_fns/structure/main.py test_suite/system_tests/structure.py -- June 27, 2011 - 15:10

Author: han87
Date: Mon Jun 27 15:10:31 2011
New Revision: 13234

URL: http://svn.gna.org/viewcvs/relax?rev=13234&view=rev
Log:
Adding code for checking the atomic positions in the system test 
test_read_xyz_internal2() 

Code for checking the atomic position (x, y and z) of the last spin was added 
in the system test test_read_xyz_internal2().

Modified:
    branches/xyz/generic_fns/mol_res_spin.py
    branches/xyz/generic_fns/structure/main.py
    branches/xyz/test_suite/system_tests/structure.py

Modified: branches/xyz/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/mol_res_spin.py?rev=13234&r1=13233&r2=13234&view=diff
==============================================================================
--- branches/xyz/generic_fns/mol_res_spin.py (original)
+++ branches/xyz/generic_fns/mol_res_spin.py Mon Jun 27 15:10:31 2011
@@ -867,6 +867,7 @@
     # The data pipe.
     if pipe == None:
         pipe = pipes.cdp_name()
+        print "pipe", pipe
 
     # Test the data pipe.
     pipes.test(pipe)

Modified: branches/xyz/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/structure/main.py?rev=13234&r1=13233&r2=13234&view=diff
==============================================================================
--- branches/xyz/generic_fns/structure/main.py (original)
+++ branches/xyz/generic_fns/structure/main.py Mon Jun 27 15:10:31 2011
@@ -180,6 +180,7 @@
     model_index = -1
     last_model = None
     for model_num, mol_name, res_num, res_name, atom_num, atom_name, 
element, pos in cdp.structure.atom_loop(atom_id=spin_id, str_id=str_id, 
model_num_flag=True, mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, atom_num_flag=True, atom_name_flag=True, 
element_flag=True, pos_flag=True, ave=ave_pos):
+
         # Update the model info.
         if last_model != model_num:
             model_index = model_index + 1

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=13234&r1=13233&r2=13234&view=diff
==============================================================================
--- branches/xyz/test_suite/system_tests/structure.py (original)
+++ branches/xyz/test_suite/system_tests/structure.py Mon Jun 27 15:10:31 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, read_model=[1,3])
+        
self.interpreter.structure.read_xyz(file='SSS-cluster4-new-test.xyz', 
dir=path, read_model=[1])
 
         # Test the molecule name.
         self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name, 
'SSS-cluster4-new-test_mol1')
@@ -665,6 +665,20 @@
         
self.interpreter.structure.load_spins('#SSS-cluster4-new-test_mol1@2')
         self.assertEqual(count_spins(), 1)
 
+        # Test the spin coordinates.
+        mol = cdp.structure.structural_data[0].mol[0]
+        last_spin_x=[]
+        last_spin_y=[]
+        last_spin_z=[]
+        for i in xrange(len(mol.atom_num)):
+            last_spin_x.append(mol.x[i])
+            last_spin_y.append(mol.y[i])
+            last_spin_z.append(mol.z[i])
+
+        self.assertEqual(last_spin_x[160], -9.947)
+        self.assertEqual(last_spin_y[160], -6.062)
+        self.assertEqual(last_spin_z[160], 11.682)
+        
         # Try loading a few protons.
         #self.interpreter.structure.load_spins('@H')