Hi Han,
You have to be careful when committing that only the change you want
goes in. I make that mistake from time to time too. Good that you
picked it up though.
Regards,
Edward
On 27 June 2011 15:21, <hasu@xxxxxxxxxxxxxxxxx> wrote:
Author: han87
Date: Mon Jun 27 15:21:31 2011
New Revision: 13239
URL: http://svn.gna.org/viewcvs/relax?rev=13239&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/test_suite/system_tests/structure.py
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=13239&r1=13238&r2=13239&view=diff
==============================================================================
--- branches/xyz/test_suite/system_tests/structure.py (original)
+++ branches/xyz/test_suite/system_tests/structure.py Mon Jun 27 15:21:31
2011
@@ -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')
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Re: r13239 - /branches/xyz/test_suite/system_tests/structure.py