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Commit ce70fa17 authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Fix omitted template accumulation.

parent 86d8dbf9
...@@ -657,6 +657,7 @@ class ForceField(object): ...@@ -657,6 +657,7 @@ class ForceField(object):
# Residue is unique. # Residue is unique.
unique_unmatched_residues.append(residue) unique_unmatched_residues.append(residue)
signatures.add(signature) signatures.add(signature)
templates.append(template)
return [unique_unmatched_residues, templates] return [unique_unmatched_residues, templates]
......
...@@ -261,10 +261,10 @@ class TestForceField(unittest.TestCase): ...@@ -261,10 +261,10 @@ class TestForceField(unittest.TestCase):
from uuid import uuid4 from uuid import uuid4
template_name = uuid4() template_name = uuid4()
# Create residue template. # Create residue template.
template = ForceField._createResidueTemplate(residue) template = ForceField._createResidueTemplate(residue) # use helper function
template.name = template_name template.name = template_name # replace template name
for (template_atom, residue_atom) in zip(template.atoms, residue.atoms()): for (template_atom, residue_atom) in zip(template.atoms, residue.atoms()):
template_atom.type = 'XXX' template_atom.type = 'XXX' # replace atom type
# Register the template. # Register the template.
forcefield.registerResidueTemplate(template) forcefield.registerResidueTemplate(template)
...@@ -380,6 +380,7 @@ class TestForceField(unittest.TestCase): ...@@ -380,6 +380,7 @@ class TestForceField(unittest.TestCase):
# Check results. # Check results.
self.assertEqual(len(unmatched_residues), 24) self.assertEqual(len(unmatched_residues), 24)
self.assertEqual(len(unique_unmatched_residues), 2) self.assertEqual(len(unique_unmatched_residues), 2)
self.assertEqual(len(templates), 2)
unique_names = set([ residue.name for residue in unique_unmatched_residues ]) unique_names = set([ residue.name for residue in unique_unmatched_residues ])
self.assertTrue('HOH' not in unique_names) self.assertTrue('HOH' not in unique_names)
self.assertTrue('NA' in unique_names) self.assertTrue('NA' in unique_names)
......
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