Author: bugman
Date: Mon Mar 18 15:18:36 2013
New Revision: 18857
URL: http://svn.gna.org/viewcvs/relax?rev=18857&view=rev
Log:
Fixes for the test suite for the changes to the Ap4Aase PDB file atom
numbering at r18855.
Modified:
trunk/test_suite/system_tests/angles.py
trunk/test_suite/system_tests/sequence.py
trunk/test_suite/system_tests/unit_vectors.py
trunk/test_suite/unit_tests/_generic_fns/_structure/test_internal.py
trunk/test_suite/unit_tests/_generic_fns/_structure/test_scientific.py
Modified: trunk/test_suite/system_tests/angles.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/angles.py?rev=18857&r1=18856&r2=18857&view=diff
==============================================================================
--- trunk/test_suite/system_tests/angles.py (original)
+++ trunk/test_suite/system_tests/angles.py Mon Mar 18 15:18:36 2013
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2006-2012 Edward d'Auvergne
#
+# Copyright (C) 2006-2013 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -40,7 +40,7 @@
# Res info.
res_name = ['GLY', 'PRO', 'LEU', 'GLY', 'SER', 'MET', 'ASP', 'SER',
'PRO', 'PRO', 'GLU', 'GLY']
- spin_num = [1, 11, 28, 51, 59, 71, 91, 104, 116, 133, 150, 167]
+ spin_num = [1, 10, 24, 43, 50, 61, 78, 90, 101, 115, 129, 144]
spin_name = ['N']*12
attached_atoms = [None, None, 'H', 'H', 'H', 'H', 'H', 'H', None,
None, 'H', 'H']
xh_vects = [
Modified: trunk/test_suite/system_tests/sequence.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/sequence.py?rev=18857&r1=18856&r2=18857&view=diff
==============================================================================
--- trunk/test_suite/system_tests/sequence.py (original)
+++ trunk/test_suite/system_tests/sequence.py Mon Mar 18 15:18:36 2013
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2006-2012 Edward d'Auvergne
#
+# Copyright (C) 2006-2013 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -56,29 +56,29 @@
self.assertEqual(cdp.mol[0].res[0].num, 7)
self.assertEqual(cdp.mol[0].res[0].name, 'ASP')
self.assertEqual(len(cdp.mol[0].res[0].spin), 12)
- self.assertEqual(cdp.mol[0].res[0].spin[0].num, 91)
+ self.assertEqual(cdp.mol[0].res[0].spin[0].num, 78)
self.assertEqual(cdp.mol[0].res[0].spin[0].name, 'N')
- self.assertEqual(cdp.mol[0].res[0].spin[1].num, 92)
+ self.assertEqual(cdp.mol[0].res[0].spin[1].num, 79)
self.assertEqual(cdp.mol[0].res[0].spin[1].name, 'H')
- self.assertEqual(cdp.mol[0].res[0].spin[2].num, 93)
+ self.assertEqual(cdp.mol[0].res[0].spin[2].num, 80)
self.assertEqual(cdp.mol[0].res[0].spin[2].name, 'CA')
- self.assertEqual(cdp.mol[0].res[0].spin[3].num, 94)
+ self.assertEqual(cdp.mol[0].res[0].spin[3].num, 81)
self.assertEqual(cdp.mol[0].res[0].spin[3].name, 'HA')
- self.assertEqual(cdp.mol[0].res[0].spin[4].num, 95)
+ self.assertEqual(cdp.mol[0].res[0].spin[4].num, 82)
self.assertEqual(cdp.mol[0].res[0].spin[4].name, 'CB')
- self.assertEqual(cdp.mol[0].res[0].spin[5].num, 96)
+ self.assertEqual(cdp.mol[0].res[0].spin[5].num, 83)
self.assertEqual(cdp.mol[0].res[0].spin[5].name, '1HB')
- self.assertEqual(cdp.mol[0].res[0].spin[6].num, 97)
+ self.assertEqual(cdp.mol[0].res[0].spin[6].num, 84)
self.assertEqual(cdp.mol[0].res[0].spin[6].name, '2HB')
- self.assertEqual(cdp.mol[0].res[0].spin[7].num, 99)
+ self.assertEqual(cdp.mol[0].res[0].spin[7].num, 85)
self.assertEqual(cdp.mol[0].res[0].spin[7].name, 'CG')
- self.assertEqual(cdp.mol[0].res[0].spin[8].num, 100)
+ self.assertEqual(cdp.mol[0].res[0].spin[8].num, 86)
self.assertEqual(cdp.mol[0].res[0].spin[8].name, 'OD1')
- self.assertEqual(cdp.mol[0].res[0].spin[9].num, 101)
+ self.assertEqual(cdp.mol[0].res[0].spin[9].num, 87)
self.assertEqual(cdp.mol[0].res[0].spin[9].name, 'OD2')
- self.assertEqual(cdp.mol[0].res[0].spin[10].num, 102)
+ self.assertEqual(cdp.mol[0].res[0].spin[10].num, 88)
self.assertEqual(cdp.mol[0].res[0].spin[10].name, 'C')
- self.assertEqual(cdp.mol[0].res[0].spin[11].num, 103)
+ self.assertEqual(cdp.mol[0].res[0].spin[11].num, 89)
self.assertEqual(cdp.mol[0].res[0].spin[11].name, 'O')
@@ -112,18 +112,18 @@
self.assertEqual(cdp.mol[0].res[1].num, 4)
self.assertEqual(cdp.mol[0].res[1].name, 'GLY')
self.assertEqual(len(cdp.mol[0].res[1].spin), 2)
- self.assertEqual(cdp.mol[0].res[1].spin[0].num, 51)
+ self.assertEqual(cdp.mol[0].res[1].spin[0].num, 43)
self.assertEqual(cdp.mol[0].res[1].spin[0].name, 'N')
- self.assertEqual(cdp.mol[0].res[1].spin[1].num, 53)
+ self.assertEqual(cdp.mol[0].res[1].spin[1].num, 45)
self.assertEqual(cdp.mol[0].res[1].spin[1].name, 'CA')
# 3rd residue.
self.assertEqual(cdp.mol[0].res[2].num, 12)
self.assertEqual(cdp.mol[0].res[2].name, 'GLY')
self.assertEqual(len(cdp.mol[0].res[2].spin), 2)
- self.assertEqual(cdp.mol[0].res[2].spin[0].num, 167)
+ self.assertEqual(cdp.mol[0].res[2].spin[0].num, 144)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
- self.assertEqual(cdp.mol[0].res[2].spin[1].num, 169)
+ self.assertEqual(cdp.mol[0].res[2].spin[1].num, 146)
self.assertEqual(cdp.mol[0].res[2].spin[1].name, 'CA')
@@ -152,14 +152,14 @@
self.assertEqual(cdp.mol[0].res[1].num, 4)
self.assertEqual(cdp.mol[0].res[1].name, 'GLY')
self.assertEqual(len(cdp.mol[0].res[1].spin), 1)
- self.assertEqual(cdp.mol[0].res[1].spin[0].num, 51)
+ self.assertEqual(cdp.mol[0].res[1].spin[0].num, 43)
self.assertEqual(cdp.mol[0].res[1].spin[0].name, 'N')
# 3rd residue.
self.assertEqual(cdp.mol[0].res[2].num, 12)
self.assertEqual(cdp.mol[0].res[2].name, 'GLY')
self.assertEqual(len(cdp.mol[0].res[2].spin), 1)
- self.assertEqual(cdp.mol[0].res[2].spin[0].num, 167)
+ self.assertEqual(cdp.mol[0].res[2].spin[0].num, 144)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
@@ -188,77 +188,77 @@
self.assertEqual(cdp.mol[0].res[1].num, 2)
self.assertEqual(cdp.mol[0].res[1].name, 'PRO')
self.assertEqual(len(cdp.mol[0].res[1].spin), 1)
- self.assertEqual(cdp.mol[0].res[1].spin[0].num, 11)
+ self.assertEqual(cdp.mol[0].res[1].spin[0].num, 10)
self.assertEqual(cdp.mol[0].res[1].spin[0].name, 'N')
# 3rd residue.
self.assertEqual(cdp.mol[0].res[2].num, 3)
self.assertEqual(cdp.mol[0].res[2].name, 'LEU')
self.assertEqual(len(cdp.mol[0].res[2].spin), 1)
- self.assertEqual(cdp.mol[0].res[2].spin[0].num, 28)
+ self.assertEqual(cdp.mol[0].res[2].spin[0].num, 24)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
# 4th residue.
self.assertEqual(cdp.mol[0].res[3].num, 4)
self.assertEqual(cdp.mol[0].res[3].name, 'GLY')
self.assertEqual(len(cdp.mol[0].res[3].spin), 1)
- self.assertEqual(cdp.mol[0].res[3].spin[0].num, 51)
+ self.assertEqual(cdp.mol[0].res[3].spin[0].num, 43)
self.assertEqual(cdp.mol[0].res[3].spin[0].name, 'N')
# 5th residue.
self.assertEqual(cdp.mol[0].res[4].num, 5)
self.assertEqual(cdp.mol[0].res[4].name, 'SER')
self.assertEqual(len(cdp.mol[0].res[4].spin), 1)
- self.assertEqual(cdp.mol[0].res[4].spin[0].num, 59)
+ self.assertEqual(cdp.mol[0].res[4].spin[0].num, 50)
self.assertEqual(cdp.mol[0].res[4].spin[0].name, 'N')
# 6th residue.
self.assertEqual(cdp.mol[0].res[5].num, 6)
self.assertEqual(cdp.mol[0].res[5].name, 'MET')
self.assertEqual(len(cdp.mol[0].res[5].spin), 1)
- self.assertEqual(cdp.mol[0].res[5].spin[0].num, 71)
+ self.assertEqual(cdp.mol[0].res[5].spin[0].num, 61)
self.assertEqual(cdp.mol[0].res[5].spin[0].name, 'N')
# 7th residue.
self.assertEqual(cdp.mol[0].res[6].num, 7)
self.assertEqual(cdp.mol[0].res[6].name, 'ASP')
self.assertEqual(len(cdp.mol[0].res[6].spin), 1)
- self.assertEqual(cdp.mol[0].res[6].spin[0].num, 91)
+ self.assertEqual(cdp.mol[0].res[6].spin[0].num, 78)
self.assertEqual(cdp.mol[0].res[6].spin[0].name, 'N')
# 8th residue.
self.assertEqual(cdp.mol[0].res[7].num, 8)
self.assertEqual(cdp.mol[0].res[7].name, 'SER')
self.assertEqual(len(cdp.mol[0].res[7].spin), 1)
- self.assertEqual(cdp.mol[0].res[7].spin[0].num, 104)
+ self.assertEqual(cdp.mol[0].res[7].spin[0].num, 90)
self.assertEqual(cdp.mol[0].res[7].spin[0].name, 'N')
# 9th residue.
self.assertEqual(cdp.mol[0].res[8].num, 9)
self.assertEqual(cdp.mol[0].res[8].name, 'PRO')
self.assertEqual(len(cdp.mol[0].res[8].spin), 1)
- self.assertEqual(cdp.mol[0].res[8].spin[0].num, 116)
+ self.assertEqual(cdp.mol[0].res[8].spin[0].num, 101)
self.assertEqual(cdp.mol[0].res[8].spin[0].name, 'N')
# 10th residue.
self.assertEqual(cdp.mol[0].res[9].num, 10)
self.assertEqual(cdp.mol[0].res[9].name, 'PRO')
self.assertEqual(len(cdp.mol[0].res[9].spin), 1)
- self.assertEqual(cdp.mol[0].res[9].spin[0].num, 133)
+ self.assertEqual(cdp.mol[0].res[9].spin[0].num, 115)
self.assertEqual(cdp.mol[0].res[9].spin[0].name, 'N')
# 11th residue.
self.assertEqual(cdp.mol[0].res[10].num, 11)
self.assertEqual(cdp.mol[0].res[10].name, 'GLU')
self.assertEqual(len(cdp.mol[0].res[10].spin), 1)
- self.assertEqual(cdp.mol[0].res[10].spin[0].num, 150)
+ self.assertEqual(cdp.mol[0].res[10].spin[0].num, 129)
self.assertEqual(cdp.mol[0].res[10].spin[0].name, 'N')
# 12th residue.
self.assertEqual(cdp.mol[0].res[11].num, 12)
self.assertEqual(cdp.mol[0].res[11].name, 'GLY')
self.assertEqual(len(cdp.mol[0].res[11].spin), 1)
- self.assertEqual(cdp.mol[0].res[11].spin[0].num, 167)
+ self.assertEqual(cdp.mol[0].res[11].spin[0].num, 144)
self.assertEqual(cdp.mol[0].res[11].spin[0].name, 'N')
Modified: trunk/test_suite/system_tests/unit_vectors.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/unit_vectors.py?rev=18857&r1=18856&r2=18857&view=diff
==============================================================================
--- trunk/test_suite/system_tests/unit_vectors.py (original)
+++ trunk/test_suite/system_tests/unit_vectors.py Mon Mar 18 15:18:36 2013
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2008-2012 Edward d'Auvergne
#
+# Copyright (C) 2008-2013 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -65,7 +65,7 @@
self.interpreter.dipole_pair.unit_vectors()
# Leu 3.
- self.assertEqual(cdp.mol[0].res[2].spin[0].num, 28)
+ self.assertEqual(cdp.mol[0].res[2].spin[0].num, 24)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
self.assert_(hasattr(cdp.interatomic[0], 'vector'))
self.assertNotEqual(cdp.interatomic[0].vector, None)
@@ -116,7 +116,7 @@
self.interpreter.dipole_pair.unit_vectors()
# Leu 3.
- self.assertEqual(cdp.mol[0].res[2].spin[0].num, 28)
+ self.assertEqual(cdp.mol[0].res[2].spin[0].num, 24)
self.assertEqual(cdp.mol[0].res[2].spin[0].name, 'N')
self.assert_(hasattr(cdp.interatomic[0], 'vector'))
self.assertNotEqual(cdp.interatomic[0].vector, None)
Modified: trunk/test_suite/unit_tests/_generic_fns/_structure/test_internal.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/unit_tests/_generic_fns/_structure/test_internal.py?rev=18857&r1=18856&r2=18857&view=diff
==============================================================================
--- trunk/test_suite/unit_tests/_generic_fns/_structure/test_internal.py
(original)
+++ trunk/test_suite/unit_tests/_generic_fns/_structure/test_internal.py Mon
Mar 18 15:18:36 2013
@@ -158,13 +158,13 @@
# Loop over the atoms.
atom_count = 0
- for model_num, mol_name, res_num, res_name, spin_num, spin_name,
element, pos in self.data.atom_loop(atom_id='@163', model_num_flag=True,
mol_name_flag=True, res_num_flag=True, res_name_flag=True,
atom_num_flag=True, atom_name_flag=True, element_flag=True, pos_flag=True):
+ for model_num, mol_name, res_num, res_name, spin_num, spin_name,
element, pos in self.data.atom_loop(atom_id='@140', model_num_flag=True,
mol_name_flag=True, res_num_flag=True, res_name_flag=True,
atom_num_flag=True, atom_name_flag=True, element_flag=True, pos_flag=True):
# Test the spin info.
self.assertEqual(model_num, 1)
self.assertEqual(mol_name, self.test_pdb_root+'_mol1')
self.assertEqual(res_num, 11)
self.assertEqual(res_name, 'GLU')
- self.assertEqual(spin_num, 163)
+ self.assertEqual(spin_num, 140)
self.assertEqual(spin_name, 'OE1')
self.assertEqual(element, 'O')
self.assertEqual(pos[0], float('10.055'))
Modified:
trunk/test_suite/unit_tests/_generic_fns/_structure/test_scientific.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/unit_tests/_generic_fns/_structure/test_scientific.py?rev=18857&r1=18856&r2=18857&view=diff
==============================================================================
--- trunk/test_suite/unit_tests/_generic_fns/_structure/test_scientific.py
(original)
+++ trunk/test_suite/unit_tests/_generic_fns/_structure/test_scientific.py
Mon Mar 18 15:18:36 2013
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2008-2011 Edward d'Auvergne
#
+# Copyright (C) 2008-2013 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -233,13 +233,13 @@
# Loop over the atoms.
atom_count = 0
- for model_num, mol_name, res_num, res_name, spin_num, spin_name,
element, pos in self.data.atom_loop(atom_id='@163', model_num_flag=True,
mol_name_flag=True, res_num_flag=True, res_name_flag=True,
atom_num_flag=True, atom_name_flag=True, element_flag=True, pos_flag=True):
+ for model_num, mol_name, res_num, res_name, spin_num, spin_name,
element, pos in self.data.atom_loop(atom_id='@140', model_num_flag=True,
mol_name_flag=True, res_num_flag=True, res_name_flag=True,
atom_num_flag=True, atom_name_flag=True, element_flag=True, pos_flag=True):
# Test the spin info.
self.assertEqual(model_num, 1)
self.assertEqual(mol_name, 'Ap4Aase_res1-12_mol1')
self.assertEqual(res_num, 11)
self.assertEqual(res_name, 'GLU')
- self.assertEqual(spin_num, 163)
+ self.assertEqual(spin_num, 140)
self.assertEqual(spin_name, 'OE1')
self.assertEqual(element, 'O')
self.assertEqual(pos[0], float('10.055'))
r18857 - in /trunk/test_suite: system_tests/ unit_tests/_generic_fns/_structure/