Author: bugman
Date: Mon Jan 26 15:04:12 2015
New Revision: 27306
URL: http://svn.gna.org/viewcvs/relax?rev=27306&view=rev
Log:
Updated the Structure.test_align_molecules system test for the changed PDB
structures.
The test_suite/shared_data/diffusion_tensor/spheroid/uniform.pdb file now has
more residues, and the
atomic positions are different.
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=27306&r1=27305&r2=27306&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Mon Jan 26 15:04:12 2015
@@ -257,46 +257,66 @@
# The atomic data.
data = [
- ["N", "NH", 1, 0.000, 0.000, 0.000],
- ["H", "NH", 1, 0.000, 0.000, -1.020],
- ["N", "NH", 2, 0.000, 0.000, 0.000],
- ["H", "NH", 2, 0.883, 0.000, -0.510],
- ["N", "NH", 3, 0.000, 0.000, 0.000],
- ["H", "NH", 3, 0.883, 0.000, 0.510],
- ["N", "NH", 4, 0.000, 0.000, 0.000],
- ["H", "NH", 4, 0.000, 0.000, 1.020],
- ["N", "NH", 5, 0.000, 0.000, 0.000],
- ["H", "NH", 5, 0.000, 0.000, -1.020],
- ["N", "NH", 6, 0.000, 0.000, 0.000],
- ["H", "NH", 6, 0.273, 0.840, -0.510],
- ["N", "NH", 7, 0.000, 0.000, 0.000],
- ["H", "NH", 7, 0.273, 0.840, 0.510],
- ["N", "NH", 8, 0.000, 0.000, 0.000],
- ["H", "NH", 8, 0.000, 0.000, 1.020],
- ["N", "NH", 9, 0.000, 0.000, 0.000],
- ["H", "NH", 9, -0.000, 0.000, -1.020],
- ["N", "NH", 10, 0.000, 0.000, 0.000],
- ["H", "NH", 10, -0.715, 0.519, -0.510],
- ["N", "NH", 11, 0.000, 0.000, 0.000],
- ["H", "NH", 11, -0.715, 0.519, 0.510],
- #["N", "NH", 12, 0.000, 0.000, 0.000],
- #["H", "NH", 12, -0.000, 0.000, 1.020],
- ["N", "NH", 13, 0.000, 0.000, 0.000],
- ["H", "NH", 13, -0.000, -0.000, -1.020],
- ["N", "NH", 14, 0.000, 0.000, 0.000],
- ["H", "NH", 14, -0.715, -0.519, -0.510],
- ["N", "NH", 15, 0.000, 0.000, 0.000],
- ["H", "NH", 15, -0.715, -0.519, 0.510],
- ["N", "NH", 16, 0.000, 0.000, 0.000],
- ["H", "NH", 16, -0.000, -0.000, 1.020],
- ["N", "NH", 17, 0.000, 0.000, 0.000],
- ["H", "NH", 17, 0.000, -0.000, -1.020],
- ["N", "NH", 18, 0.000, 0.000, 0.000],
- ["H", "NH", 18, 0.273, -0.840, -0.510],
- ["N", "NH", 19, 0.000, 0.000, 0.000],
- ["H", "NH", 19, 0.273, -0.840, 0.510],
- ["N", "NH", 20, 0.000, 0.000, 0.000],
- #["H", "NH", 20, 0.000, -0.000, 1.020],
+ ["N", "PRO", 1, 0.000, 0.000, -10.000],
+ ["H", "PRO", 1, 0.000, 0.000, -11.020],
+ ["N", "PRO", 2, 7.454, 0.000, -6.667],
+ ["H", "PRO", 2, 8.214, 0.000, -7.347],
+ ["N", "ILE", 3, 10.000, 0.000, 0.000],
+ ["H", "ILE", 3, 11.020, 0.000, 0.000],
+ ["N", "VAL", 4, 7.454, 0.000, 6.667],
+ ["H", "VAL", 4, 8.214, 0.000, 7.347],
+ ["N", "VAL", 5, 0.000, 0.000, 10.000],
+ ["H", "VAL", 5, 0.000, 0.000, 11.020],
+ ["N", "ASN", 6, 0.000, 0.000, -10.000],
+ ["H", "ASN", 6, 0.000, 0.000, -11.020],
+ ["N", "SER", 7, 3.727, 6.455, -6.667],
+ ["H", "SER", 7, 4.107, 7.113, -7.347],
+ ["N", "LEU", 8, 5.000, 8.660, 0.000],
+ ["H", "LEU", 8, 5.510, 9.544, 0.000],
+ ["N", "SER", 9, 3.727, 6.455, 6.667],
+ ["H", "SER", 9, 4.107, 7.113, 7.347],
+ ["N", "ASN", 10, 0.000, 0.000, 10.000],
+ ["H", "ASN", 10, 0.000, 0.000, 11.020],
+ ["N", "PHE", 11, -0.000, 0.000, -10.000],
+ ["H", "PHE", 11, -0.000, 0.000, -11.020],
+ #["N", "ALA", 12, -3.727, 6.455, -6.667],
+ #["H", "ALA", 12, -4.107, 7.113, -7.347],
+ ["N", "ILE", 13, -5.000, 8.660, 0.000],
+ ["H", "ILE", 13, -5.510, 9.544, 0.000],
+ ["N", "GLY", 14, -3.727, 6.455, 6.667],
+ ["H", "GLY", 14, -4.107, 7.113, 7.347],
+ ["N", "SER", 15, -0.000, 0.000, 10.000],
+ ["H", "SER", 15, -0.000, 0.000, 11.020],
+ ["N", "PHE", 16, -0.000, 0.000, -10.000],
+ ["H", "PHE", 16, -0.000, 0.000, -11.020],
+ ["N", "VAL", 17, -7.454, 0.000, -6.667],
+ ["H", "VAL", 17, -8.214, 0.000, -7.347],
+ ["N", "ILE", 18, -10.000, 0.000, 0.000],
+ ["H", "ILE", 18, -11.020, 0.000, 0.000],
+ ["N", "GLN", 19, -7.454, 0.000, 6.667],
+ ["H", "GLN", 19, -8.214, 0.000, 7.347],
+ ["N", "LEU", 20, -0.000, 0.000, 10.000],
+ #["H", "LEU", 20, -0.000, 0.000, 11.020],
+ ["N", "LEU", 21, -0.000, -0.000, -10.000],
+ ["H", "LEU", 21, -0.000, -0.000, -11.020],
+ ["N", "GLU", 22, -3.727, -6.455, -6.667],
+ ["H", "GLU", 22, -4.107, -7.113, -7.347],
+ ["N", "TRP", 23, -5.000, -8.660, 0.000],
+ ["H", "TRP", 23, -5.510, -9.544, 0.000],
+ ["N", "TYR", 24, -3.727, -6.455, 6.667],
+ ["H", "TYR", 24, -4.107, -7.113, 7.347],
+ ["N", "SER", 25, -0.000, -0.000, 10.000],
+ ["H", "SER", 25, -0.000, -0.000, 11.020],
+ ["N", "ARG", 26, 0.000, -0.000, -10.000],
+ ["H", "ARG", 26, 0.000, -0.000, -11.020],
+ ["N", "TYR", 27, 3.727, -6.455, -6.667],
+ ["H", "TYR", 27, 4.107, -7.113, -7.347],
+ ["N", "LEU", 28, 5.000, -8.660, 0.000],
+ ["H", "LEU", 28, 5.510, -9.544, 0.000],
+ ["N", "HIS", 29, 3.727, -6.455, 6.667],
+ ["H", "HIS", 29, 4.107, -7.113, 7.347],
+ ["N", "ALA", 30, 0.000, -0.000, 10.000],
+ ["H", "ALA", 30, 0.000, -0.000, 11.020],
["Ti", "TST", 1, 1.000, 2.000, 3.000]
]
r27306 - /trunk/test_suite/system_tests/structure.py