Commit e5762fb2 authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Added Python test for Topology getters.

parent 73cfcd68
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."""
check_pdbfile('systems/1T2Y.pdb', 271, 25, 1)
if __name__ == '__main__':
unittest.main()
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment