import sys import unittest from simtk.openmm.app import * from simtk.openmm import * from simtk.unit import * import simtk.openmm.app.element as elem if sys.version_info >= (3, 0): from io import StringIO else: from cStringIO import StringIO class TestTopology(unittest.TestCase): """Test the Topology object""" def check_pdbfile(self, pdbfilename, natoms, nres, nchains): """Check that a PDB file has the specified number of atoms, residues, and chains.""" pdb = PDBFile(pdbfilename) top = pdb.topology self.assertEqual(pdb.topology.getNumAtoms(), natoms) self.assertEqual(pdb.topology.getNumResidues(), nres) self.assertEqual(pdb.topology.getNumChains(), nchains) def test_getters(self): """Test getters for number of atoms, residues, chains.""" self.check_pdbfile('systems/1T2Y.pdb', 271, 25, 1) if __name__ == '__main__': unittest.main()