Author: bugman
Date: Wed Feb 25 13:46:35 2015
New Revision: 27718
URL: http://svn.gna.org/viewcvs/relax?rev=27718&view=rev
Log:
Created a series of unit tests for implementing a new internal structural
object feature.
These tests check a new 'inv' argument for the selection() structural object
method for allowing all
atoms not matching the atom ID string to be selected.
Modified:
trunk/test_suite/unit_tests/_pipe_control/_structure/test_internal.py
Modified: trunk/test_suite/unit_tests/_pipe_control/_structure/test_internal.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/unit_tests/_pipe_control/_structure/test_internal.py?rev=27718&r1=27717&r2=27718&view=diff
==============================================================================
--- trunk/test_suite/unit_tests/_pipe_control/_structure/test_internal.py
(original)
+++ trunk/test_suite/unit_tests/_pipe_control/_structure/test_internal.py
Wed Feb 25 13:46:35 2015
@@ -1,6 +1,6 @@
###############################################################################
# #
-# Copyright (C) 2008-2013 Edward d'Auvergne #
+# Copyright (C) 2008-2015 Edward d'Auvergne #
# #
# This file is part of the program relax (http://www.nmr-relax.com). #
# #
@@ -460,6 +460,22 @@
self.assertEqual(atom_count, 150)
+ def test_atom_loop_inv(self):
+ """Test the Internal.atom_loop() method with the inversion flag set."""
+
+ # Load the PDB file.
+ self.data.load_pdb(self.test_pdb_path)
+
+ # Loop over the atoms.
+ atom_count = 0
+ selection = self.data.selection(atom_id=None, inv=True)
+ for atom in self.data.atom_loop(selection=selection):
+ atom_count = atom_count + 1
+
+ # Test the number of atoms looped over.
+ self.assertEqual(atom_count, 0)
+
+
def test_atom_loop_mol_selection(self):
"""Test the Internal.atom_loop() method with the '#XXX' mol
selection."""
@@ -474,6 +490,22 @@
# Test the number of atoms looped over.
self.assertEqual(atom_count, 0)
+
+
+ def test_atom_loop_mol_selection_inv(self):
+ """Test the Internal.atom_loop() method with the '#XXX' mol selection
with the inversion flag set."""
+
+ # Load the PDB file.
+ self.data.load_pdb(self.test_pdb_path)
+
+ # Loop over the atoms.
+ atom_count = 0
+ selection = self.data.selection(atom_id='#XXX', inv=True)
+ for atom in self.data.atom_loop(selection=selection):
+ atom_count = atom_count + 1
+
+ # Test the number of atoms looped over.
+ self.assertEqual(atom_count, 150)
def test_atom_loop_res_selection1(self):
@@ -497,6 +529,26 @@
self.assertEqual(atom_count, 11)
+ def test_atom_loop_res_selection1_inv(self):
+ """Test the Internal.atom_loop() method with the ':8' res selection
with the inversion flag set."""
+
+ # Load the PDB file.
+ self.data.load_pdb(self.test_pdb_path)
+
+ # Loop over the atoms.
+ atom_count = 0
+ selection = self.data.selection(atom_id=':8', inv=True)
+ for res_num, res_name in self.data.atom_loop(selection=selection,
res_num_flag=True, res_name_flag=True):
+ # Test the residue name and number.
+ self.assertNotEqual(res_num, 8)
+
+ # Increment the atom count.
+ atom_count = atom_count + 1
+
+ # Test the number of atoms looped over.
+ self.assertEqual(atom_count, 150-11)
+
+
def test_atom_loop_res_selection2(self):
"""Test the Internal.atom_loop() method with the ':PRO' res
selection."""
@@ -517,6 +569,26 @@
self.assertEqual(atom_count, 42)
+ def test_atom_loop_res_selection2_inv(self):
+ """Test the Internal.atom_loop() method with the ':PRO' res selection
with the inversion flag set."""
+
+ # Load the PDB file.
+ self.data.load_pdb(self.test_pdb_path)
+
+ # Loop over the atoms.
+ atom_count = 0
+ selection = self.data.selection(atom_id=':PRO', inv=True)
+ for atom in self.data.atom_loop(selection=selection,
res_name_flag=True):
+ # Test the residue name.
+ self.assertNotEqual(atom, 'PRO')
+
+ # Increment the atom count.
+ atom_count = atom_count + 1
+
+ # Test the number of atoms looped over.
+ self.assertEqual(atom_count, 150-42)
+
+
def test_atom_loop_spin_selection1(self):
"""Test the Internal.atom_loop() method with the '@CA' spin
selection."""
@@ -535,6 +607,26 @@
# Test the number of atoms looped over.
self.assertEqual(atom_count, 12)
+
+
+ def test_atom_loop_spin_selection1_inv(self):
+ """Test the Internal.atom_loop() method with the '@CA' spin selection
with the inversion flag set."""
+
+ # Load the PDB file.
+ self.data.load_pdb(self.test_pdb_path)
+
+ # Loop over the atoms.
+ atom_count = 0
+ selection = self.data.selection(atom_id='@CA', inv=True)
+ for spin_name in self.data.atom_loop(selection=selection,
atom_name_flag=True):
+ # Test the spin name.
+ self.assertNotEqual(spin_name, 'CA')
+
+ # Increment the atom count.
+ atom_count = atom_count + 1
+
+ # Test the number of atoms looped over.
+ self.assertEqual(atom_count, 150-12)
def test_atom_loop_spin_selection2(self):
@@ -566,6 +658,29 @@
self.assertEqual(atom_count, 1)
+ def test_atom_loop_spin_selection2_inv(self):
+ """Test the Internal.atom_loop() method with the '@163' spin selection
with the inversion flag set."""
+
+ # Load the PDB file.
+ self.data.load_pdb(self.test_pdb_path)
+
+ # Loop over the atoms.
+ atom_count = 0
+ selection = self.data.selection(atom_id='@140', inv=True)
+ for mol_name, res_num, res_name, spin_num, spin_name, element, pos in
self.data.atom_loop(selection=selection, 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.assertNotEqual(spin_num, 140)
+ self.assertNotEqual(pos[0, 0], float('10.055'))
+ self.assertNotEqual(pos[0, 1], float('-2.74'))
+ self.assertNotEqual(pos[0, 2], float('-13.193'))
+
+ # Increment the atom count.
+ atom_count = atom_count + 1
+
+ # Test the number of atoms looped over.
+ self.assertEqual(atom_count, 150-1)
+
+
def test_load_pdb(self):
"""Load a PDB file using Internal.load_pdb()."""
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