import unittest import tempfile from simtk.openmm import app import simtk.openmm as mm from simtk import unit from random import random import os class TestDCDFile(unittest.TestCase): def test_dcd(self): """ Test the DCD file """ fname = tempfile.mktemp(suffix='.dcd') pdbfile = app.PDBFile('systems/alanine-dipeptide-implicit.pdb') natom = len(list(pdbfile.topology.atoms())) dcd = app.DCDFile(open(fname, 'wb'), pdbfile.topology, 0.001) for i in range(5): dcd.writeModel([mm.Vec3(random(), random(), random()) for j in range(natom)]*unit.angstroms) dcd._file.close() os.remove(fname) if __name__ == '__main__': unittest.main()