Commit 519d9deb authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Bugfixes in TestForceField

parent c2dd9975
......@@ -270,21 +270,21 @@ class TestForceField(unittest.TestCase):
}
forcefield.registerAtomType(parameters)
# Create residue template.
residue = ForceField._TemplateData(template_name)
template = ForceField._TemplateData(template_name)
for atom in residue.atoms():
typename = '%s-%s-%s' % (template_name, residue.name, atom.name)
atom_template = ForceField._TemplateAtomData(atom.name, typename, atom.element)
residue.atoms.append(atom_template)
template.atoms.append(atom_template)
for (atom1,atom2) in residue.internal_bonds():
residue.addBondByName(atom1.name, atom2.name)
template.addBondByName(atom1.name, atom2.name)
residue_atoms = [ atom for atom in residue.atoms() ]
for (atom1,atom2) in residue.external_bonds():
if atom1 in residue_atoms:
residue.addExternalBondByName(atom1.name)
template.addExternalBondByName(atom1.name)
elif atom2 in residue_atoms:
residue.addExternalBondByName(atom2.name)
template.addExternalBondByName(atom2.name)
# Register the template.
forcefield.registerResidueTemplate(residue)
forcefield.registerResidueTemplate(template)
# Signal that we have successfully parameterized the residue.
return True
......
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