Author: bugman
Date: Thu Jun 28 17:27:37 2012
New Revision: 17103
URL: http://svn.gna.org/viewcvs/relax?rev=17103&view=rev
Log:
Converted all of the Unit_vectors system tests to the interatomic data design.
Modified:
branches/interatomic/test_suite/system_tests/unit_vectors.py
Modified: branches/interatomic/test_suite/system_tests/unit_vectors.py
URL:
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/system_tests/unit_vectors.py?rev=17103&r1=17102&r2=17103&view=diff
==============================================================================
--- branches/interatomic/test_suite/system_tests/unit_vectors.py (original)
+++ branches/interatomic/test_suite/system_tests/unit_vectors.py Thu Jun 28
17:27:37 2012
@@ -59,18 +59,20 @@
# Load the spins.
self.interpreter.structure.load_spins(spin_id='@N')
+ self.interpreter.structure.load_spins(spin_id='@H')
# Calculate the unit vectors.
- self.interpreter.structure.vectors(attached='H')
+ self.interpreter.dipole_pair.define(spin_id1='@N', spin_id2='@H',
direct_bond=True)
+ self.interpreter.dipole_pair.unit_vectors()
# Leu 3.
- self.assert_(hasattr(cdp.mol[0].res[2].spin[0], 'xh_vect'))
self.assertEqual(cdp.mol[0].res[2].spin[0].num, 28)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
- self.assertNotEqual(cdp.mol[0].res[2].spin[0].xh_vect, None)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[0],
0.40899187)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[1],
-0.80574458)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[2],
0.42837054)
+ self.assert_(hasattr(cdp.interatomic[0], 'vector'))
+ self.assertNotEqual(cdp.interatomic[0].vector, None)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[0], 0.40899187)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[1], -0.80574458)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[2], 0.42837054)
def test_calc_unit_vectors2(self):
@@ -81,21 +83,23 @@
# Load the spins.
self.interpreter.structure.load_spins(spin_id='@N')
+ self.interpreter.structure.load_spins(spin_id='@H')
# Remove the spin numbers.
self.interpreter.spin.number(force=True)
# Calculate the unit vectors.
- self.interpreter.structure.vectors(attached='H')
+ self.interpreter.dipole_pair.define(spin_id1='@N', spin_id2='@H',
direct_bond=True)
+ self.interpreter.dipole_pair.unit_vectors()
# Leu 3.
- self.assert_(hasattr(cdp.mol[0].res[2].spin[0], 'xh_vect'))
self.assertEqual(cdp.mol[0].res[2].spin[0].num, None)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
- self.assertNotEqual(cdp.mol[0].res[2].spin[0].xh_vect, None)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[0],
0.40899187)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[1],
-0.80574458)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[2],
0.42837054)
+ self.assert_(hasattr(cdp.interatomic[0], 'vector'))
+ self.assertNotEqual(cdp.interatomic[0].vector, None)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[0], 0.40899187)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[1], -0.80574458)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[2], 0.42837054)
def test_calc_unit_vectors3(self):
@@ -106,18 +110,20 @@
# Load the spins.
self.interpreter.structure.load_spins(spin_id='@N')
+ self.interpreter.structure.load_spins(spin_id='@H')
# Calculate the unit vectors.
- self.interpreter.structure.vectors(attached='H')
+ self.interpreter.dipole_pair.define(spin_id1='@N', spin_id2='@H',
direct_bond=True)
+ self.interpreter.dipole_pair.unit_vectors()
# Leu 3.
- self.assert_(hasattr(cdp.mol[0].res[2].spin[0], 'xh_vect'))
self.assertEqual(cdp.mol[0].res[2].spin[0].num, 28)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
- self.assertNotEqual(cdp.mol[0].res[2].spin[0].xh_vect, None)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[0],
0.40899187)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[1],
-0.80574458)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[2],
0.42837054)
+ self.assert_(hasattr(cdp.interatomic[0], 'vector'))
+ self.assertNotEqual(cdp.interatomic[0].vector, None)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[0], 0.40899187)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[1], -0.80574458)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[2], 0.42837054)
def test_calc_unit_vectors4(self):
@@ -128,18 +134,20 @@
# Load the spins.
self.interpreter.structure.load_spins(spin_id='@N')
+ self.interpreter.structure.load_spins(spin_id='@H')
# Remove the spin numbers.
self.interpreter.spin.number(force=True)
# Calculate the unit vectors.
- self.interpreter.structure.vectors(attached='H')
+ self.interpreter.dipole_pair.define(spin_id1='@N', spin_id2='@H',
direct_bond=True)
+ self.interpreter.dipole_pair.unit_vectors()
# Leu 3.
- self.assert_(hasattr(cdp.mol[0].res[2].spin[0], 'xh_vect'))
self.assertEqual(cdp.mol[0].res[2].spin[0].num, None)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
- self.assertNotEqual(cdp.mol[0].res[2].spin[0].xh_vect, None)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[0],
0.40899187)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[1],
-0.80574458)
- self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].xh_vect[2],
0.42837054)
+ self.assert_(hasattr(cdp.interatomic[0], 'vector'))
+ self.assertNotEqual(cdp.interatomic[0].vector, None)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[0], 0.40899187)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[1], -0.80574458)
+ self.assertAlmostEqual(cdp.interatomic[0].vector[2], 0.42837054)
r17103 - /branches/interatomic/test_suite/system_tests/unit_vectors.py