Author: bugman
Date: Wed Feb 11 11:25:41 2015
New Revision: 27628
URL: http://svn.gna.org/viewcvs/relax?rev=27628&view=rev
Log:
Modified the Test_object.test_add_atom_sort unit test to check atom
connectivities.
This is from the _lib._structure._internal.test_object unit test module. The
problem is that the
MolContainer._sort() method for sorting the structural data currently does not
correctly update the
bonded data structure.
Modified:
trunk/test_suite/unit_tests/_lib/_structure/_internal/test_object.py
Modified: trunk/test_suite/unit_tests/_lib/_structure/_internal/test_object.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/unit_tests/_lib/_structure/_internal/test_object.py?rev=27628&r1=27627&r2=27628&view=diff
==============================================================================
--- trunk/test_suite/unit_tests/_lib/_structure/_internal/test_object.py
(original)
+++ trunk/test_suite/unit_tests/_lib/_structure/_internal/test_object.py
Wed Feb 11 11:25:41 2015
@@ -33,30 +33,33 @@
# Initialise a structural object and add some atoms.
struct = object.Internal()
- # Create three molecules 'X', 'Y', and 'Z' with some atoms.
+ # Create three molecules 'X', 'Y', and 'Z' with some connected atoms.
struct.add_atom(atom_name='A', res_name='UNK', res_num=1,
mol_name='X', pos=[1., 0., -1.], element='S')
struct.add_atom(atom_name='A', res_name='UNK', res_num=1,
mol_name='Y', pos=[0., 0., 0.], element='S')
struct.add_atom(atom_name='A', res_name='UNK', res_num=1,
mol_name='Z', pos=[-1., 0., 1.], element='S')
struct.add_atom(atom_name='A', res_name='UNK', res_num=3,
mol_name='X', pos=[1., 2., -1.], element='S')
struct.add_atom(atom_name='A', res_name='UNK', res_num=3,
mol_name='Y', pos=[0., 2., 0.], element='S')
struct.add_atom(atom_name='A', res_name='UNK', res_num=3,
mol_name='Z', pos=[-1., 2., 1.], element='S')
+ struct.connect_atom(mol_name='X', index1=0, index2=1)
+ struct.connect_atom(mol_name='Y', index1=0, index2=1)
+ struct.connect_atom(mol_name='Z', index1=0, index2=1)
struct.add_atom(atom_name='A', res_name='UNK', res_num=2,
mol_name='X', pos=[1., 20., -1.], element='S')
struct.add_atom(atom_name='A', res_name='UNK', res_num=2,
mol_name='Y', pos=[0., 20., 0.], element='S')
struct.add_atom(atom_name='A', res_name='UNK', res_num=2,
mol_name='Z', pos=[-1., 20., 1.], element='S')
# The sorted data.
data = [[
- ['A', 'UNK', 1, [1., 0., -1.], 'S'],
- ['A', 'UNK', 2, [1., 20., -1.], 'S'],
- ['A', 'UNK', 3, [1., 2., -1.], 'S']
+ ['A', 'UNK', 1, [1., 0., -1.], 'S', [2]],
+ ['A', 'UNK', 2, [1., 20., -1.], 'S', []],
+ ['A', 'UNK', 3, [1., 2., -1.], 'S', [0]]
], [
- ['A', 'UNK', 1, [0., 0., 0.], 'S'],
- ['A', 'UNK', 2, [0., 20., 0.], 'S'],
- ['A', 'UNK', 3, [0., 2., 0.], 'S']
+ ['A', 'UNK', 1, [0., 0., 0.], 'S', [2]],
+ ['A', 'UNK', 2, [0., 20., 0.], 'S', []],
+ ['A', 'UNK', 3, [0., 2., 0.], 'S', [0]]
], [
- ['A', 'UNK', 1, [-1., 0., 1.], 'S'],
- ['A', 'UNK', 2, [-1., 20., 1.], 'S'],
- ['A', 'UNK', 3, [-1., 2., 1.], 'S']
+ ['A', 'UNK', 1, [-1., 0., 1.], 'S', [2]],
+ ['A', 'UNK', 2, [-1., 20., 1.], 'S', []],
+ ['A', 'UNK', 3, [-1., 2., 1.], 'S', [0]]
]]
mol_names = ['X', 'Y', 'Z']
@@ -78,3 +81,4 @@
self.assertEqual(mol.y[j], data[i][j][3][1])
self.assertEqual(mol.z[j], data[i][j][3][2])
self.assertEqual(mol.element[j], data[i][j][4])
+ self.assertEqual(mol.bonded[j], data[i][j][5])
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
