r27064 - /trunk/test_suite/system_tests/structure.py -- December 10, 2014 - 18:57

Author: bugman
Date: Wed Dec 10 18:57:14 2014
New Revision: 27064

URL: http://svn.gna.org/viewcvs/relax?rev=27064&view=rev
Log:
Created the Structure.test_find_pivot_molecules system test.

This will be used to implement support for a molecules argument in the 
structure.find_pivot user
function so that different molecules rather than different models can be used 
in the analysis.


Modified:
    trunk/test_suite/system_tests/structure.py

Modified: trunk/test_suite/system_tests/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/structure.py?rev=27064&r1=27063&r2=27064&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py  (original)
+++ trunk/test_suite/system_tests/structure.py  Wed Dec 10 18:57:14 2014
@@ -3158,6 +3158,43 @@
         self.assertAlmostEqual(cdp.structure.pivot[2], pivot[2], 3)
 
 
+    def test_find_pivot_molecules(self):
+        """Test the structure.find_pivot user function.
+
+        This checks the U{structure.find_pivot user 
function<http://www.nmr-relax.com/manual/structure_find_pivot.html>} when the 
molecules argument is given.
+        """
+
+        # Path of the PDB file.
+        path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'diffusion_tensor'+sep+'spheroid'
+
+        # Load the PDB twice as different molecules.
+        self.interpreter.structure.read_pdb('uniform.pdb', dir=path, 
set_mol_name='X')
+        self.interpreter.structure.read_pdb('uniform.pdb', dir=path, 
set_mol_name='Y')
+        self.interpreter.structure.read_pdb('uniform.pdb', dir=path, 
set_mol_name='Z')
+
+        # Delete some structural info.
+        self.interpreter.structure.delete("#X:8")
+        self.interpreter.structure.delete("#X:2@N")
+        self.interpreter.structure.delete("#Y:12")
+        self.interpreter.structure.delete("#Y:20@H")
+
+        # Rotate two of the models (the pivot will be the origin).
+        pivot = [1., 2., 3.]
+        R = zeros((3, 3), float64)
+        axis_angle_to_R(array([1, 0, 0], float64), 0.1, R)
+        self.interpreter.structure.rotate(R=R, atom_id='#Y', origin=pivot)
+        axis_angle_to_R(array([0, 1, 0], float64), 0.2, R)
+        self.interpreter.structure.rotate(R=R, atom_id='#Z', origin=pivot)
+
+        # Find the pivot.
+        self.interpreter.structure.find_pivot(molecules=['X', 'Y', 'Z'], 
init_pos=[0.95, 2.05, 3.02])
+
+        # Check the pivot.
+        self.assertAlmostEqual(cdp.structure.pivot[0], pivot[0], 3)
+        self.assertAlmostEqual(cdp.structure.pivot[1], pivot[1], 3)
+        self.assertAlmostEqual(cdp.structure.pivot[2], pivot[2], 3)
+
+
     def test_get_model(self):
         """Test the get_model() method of the internal structural object."""