Author: bugman
Date: Mon Dec 2 10:48:35 2013
New Revision: 21734
URL: http://svn.gna.org/viewcvs/relax?rev=21734&view=rev
Log:
Improved the checking of the Structure.test_read_gaussian_strychnine system
test.
This now checks all the atomic information loaded.
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=21734&r1=21733&r2=21734&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Mon Dec 2 10:48:35 2013
@@ -27,7 +27,7 @@
# relax module imports.
from data_store import Relax_data_store; ds = Relax_data_store()
-from pipe_control.mol_res_spin import count_spins, return_spin
+from pipe_control.mol_res_spin import count_spins, return_spin, spin_loop
from lib.geometry.rotations import euler_to_R_zyz
from lib.errors import RelaxError
from lib.io import DummyFileObject
@@ -365,6 +365,70 @@
# And now all the rest of the atoms.
self.interpreter.structure.load_spins()
+
+ # The actual data.
+ data = [
+ [ 5, 'C', -0.258837, -2.073956, -0.558021],
+ [ 6, 'C', -0.824223, -1.406962, -1.808433],
+ [ 7, 'C', -1.741283, -0.250780, -1.378644],
+ [ 8, 'C', -0.819735, 0.828965, -0.783392],
+ [ 9, 'C', 0.003153, 0.334416, 0.415455],
+ [10, 'C', 2.358372, 0.448322, 0.162421],
+ [11, 'C', 3.667689, 0.888405, -0.010558],
+ [12, 'C', 4.632616, -0.056196, -0.360560],
+ [13, 'C', 4.303015, -1.398582, -0.525823],
+ [14, 'C', 2.988069, -1.825141, -0.331972],
+ [15, 'C', 2.015427, -0.899636, 0.012625],
+ [16, 'C', 0.561728, -1.122705, 0.360284],
+ [17, 'C', 0.390886, -1.834862, 1.723978],
+ [18, 'C', -1.067936, -2.282629, 1.709808],
+ [19, 'C', -2.708975, -2.252045, -0.131301],
+ [20, 'C', -2.815469, -0.775379, -0.431910],
+ [21, 'C', -3.718174, 0.023460, 0.134879],
+ [22, 'C', -3.726395, 1.516213, -0.058936],
+ [23, 'C', -1.423939, 2.193179, -0.407936],
+ [24, 'C', -0.372897, 3.059448, 0.332496],
+ [25, 'C', 1.064718, 2.558120, 0.325331],
+ [26, 'H', 0.399932, -2.896344, -0.855386],
+ [27, 'H', -1.364146, -2.140645, -2.409934],
+ [28, 'H', -0.007016, -1.035292, -2.430851],
+ [29, 'H', -2.229948, 0.177326, -2.261725],
+ [30, 'H', -0.101863, 1.055799, -1.581061],
+ [31, 'H', -0.582210, 0.470722, 1.326014],
+ [32, 'H', 3.918694, 1.929549, 0.116264],
+ [33, 'H', 5.656588, 0.267474, -0.505165],
+ [34, 'H', 5.068478, -2.115052, -0.797816],
+ [35, 'H', 2.736463, -2.873299, -0.445917],
+ [36, 'H', 1.059165, -2.698455, 1.760657],
+ [37, 'H', 0.631843, -1.189746, 2.570301],
+ [38, 'H', -1.243126, -3.142405, 2.361743],
+ [39, 'H', -1.719677, -1.470258, 2.058429],
+ [40, 'H', -3.410692, -2.541912, 0.651788],
+ [41, 'H', -2.971493, -2.840572, -1.016009],
+ [42, 'H', -4.455619, -0.395106, 0.813636],
+ [43, 'H', -3.834304, 1.785629, -1.118252],
+ [44, 'H', -4.559845, 1.966160, 0.480526],
+ [45, 'H', -1.736135, 2.699031, -1.329897],
+ [46, 'H', -0.354638, 4.078330, -0.048526],
+ [47, 'H', -0.690723, 3.116119, 1.378208],
+ [ 1, 'O', -2.547545, 2.139059, 0.472310],
+ [ 2, 'O', 2.015408, 3.324289, 0.213156],
+ [ 3, 'N', 1.207610, 1.203922, 0.478894],
+ [ 4, 'N', -1.350394, -2.624460, 0.301178]
+ ]
+
+ # Check the data.
+ i = 0
+ for spin in spin_loop():
+ self.assertEqual(spin.num, data[i][0])
+ self.assertEqual(spin.name, data[i][1])
+ self.assertEqual(spin.element, data[i][1])
+ self.assertEqual(spin.pos[0], data[i][2])
+ self.assertEqual(spin.pos[1], data[i][3])
+ self.assertEqual(spin.pos[2], data[i][4])
+
+ # Increment the spin index.
+ i += 1
def test_read_merge(self):
r21734 - /trunk/test_suite/system_tests/structure.py