Author: bugman
Date: Thu Dec 11 10:55:53 2014
New Revision: 27080
URL: http://svn.gna.org/viewcvs/relax?rev=27080&view=rev
Log:
Updated the Structure.test_displacement_molecules system test.
This is for the changes to the structure.displacement user function.
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=27080&r1=27079&r2=27080&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Thu Dec 11 10:55:53 2014
@@ -3057,14 +3057,14 @@
self.interpreter.structure.rotate(R, atom_id='#2')
# Calculate the displacement.
- self.interpreter.structure.displacement(molecules=['1', '2'])
+ self.interpreter.structure.displacement(molecules=[['1', '2']])
# Shift a third structure back using the calculated displacement.
self.interpreter.structure.read_pdb('Ap4Aase_res1-12.pdb', dir=path,
set_mol_name='3')
self.interpreter.structure.rotate(R, atom_id='#3')
# The data to check.
- molecules = ['1', '2']
+ ids = ['1', '2']
trans_vect = [
[[0.0, 0.0, 0.0],
[ 2.270857972754659, -1.811667138656451,
1.878400649688508]],
@@ -3088,18 +3088,18 @@
# Test the results.
self.assert_(hasattr(cdp.structure, 'displacements'))
- for i in range(len(molecules)):
- for j in range(len(molecules)):
+ for i in range(len(ids)):
+ for j in range(len(ids)):
# Check the translation.
-
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[i][j],
dist[i][j])
+
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[ids[i]][ids[j]],
dist[i][j])
for k in range(3):
-
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[i][j][k],
trans_vect[i][j][k])
+
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[ids[i]][ids[j]][k],
trans_vect[i][j][k])
# Check the rotation.
-
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[i][j],
angle[i][j])
+
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[ids[i]][ids[j]],
angle[i][j])
if rot_axis[i][j] != None:
for k in range(3):
-
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[i][j][k],
rot_axis[i][j][k])
+
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[ids[i]][ids[j]][k],
rot_axis[i][j][k])
# Save the results.
self.tmpfile = mktemp()
@@ -3113,18 +3113,18 @@
# Test the re-loaded data.
self.assert_(hasattr(cdp.structure, 'displacements'))
- for i in range(len(molecules)):
- for j in range(len(molecules)):
+ for i in range(len(ids)):
+ for j in range(len(ids)):
# Check the translation.
-
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[i][j],
dist[i][j])
+
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[ids[i]][ids[j]],
dist[i][j])
for k in range(3):
-
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[i][j][k],
trans_vect[i][j][k])
+
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[ids[i]][ids[j]][k],
trans_vect[i][j][k])
# Check the rotation.
-
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[i][j],
angle[i][j])
+
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[ids[i]][ids[j]],
angle[i][j])
if rot_axis[i][j] != None:
for k in range(3):
-
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[i][j][k],
rot_axis[i][j][k])
+
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[ids[i]][ids[j]][k],
rot_axis[i][j][k])
def test_find_pivot(self):
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