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."""
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