def test_parmed_converter(self):
traj = pt.iterload("data/tz2.nc", "data/tz2.parm7")
parm = pmd.load_file(traj.top.filename)
parm2 = to_parmed(traj)
for atom, atom2 in zip(parm.atoms, parm2.atoms):
assert atom.name == atom2.name, 'equal name'
assert atom.type == atom2.type, 'equal type'
assert atom.mass == atom2.mass, 'equal mass'
assert atom.atomic_number == atom2.atomic_number, 'equal atomic_number'
assert atom.residue.name == atom2.residue.name, 'residue name'
aa_eq(atom.charge, atom2.charge, decimal=4)
def test_parmed_converter(self):
self.parm_eq(self.parm, to_parmed(self.traj))
self.parm_eq(self.parm, self.traj.top.to_parmed())