def test_getMatchingTemplates(self):
"""Test retrieval of list of templates that match residues in a topology."""
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', 'ala_ala_ala.pdb'))
# Create a ForceField object.
forcefield = ForceField('amber99sb.xml')
# Get list of matching residue templates.
templates = forcefield.getMatchingTemplates(pdb.topology)
# Check results.
residues = [ residue for residue in pdb.topology.residues() ]
self.assertEqual(len(templates), len(residues))
self.assertEqual(templates[0].name, 'NALA')
self.assertEqual(templates[1].name, 'ALA')
self.assertEqual(templates[2].name, 'CALA')
def test_getMatchingTemplates(self):
"""Test retrieval of list of templates that match residues in a topology."""
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', 'ala_ala_ala.pdb'))
# Create a ForceField object.
forcefield = ForceField('amber99sb.xml')
# Get list of matching residue templates.
templates = forcefield.getMatchingTemplates(pdb.topology)
# Check results.
residues = [residue for residue in pdb.topology.residues()]
self.assertEqual(len(templates), len(residues))
self.assertEqual(templates[0].name, 'NALA')
self.assertEqual(templates[1].name, 'ALA')
self.assertEqual(templates[2].name, 'CALA')