def test_centre_of_mass(self):
pdb = [
"ATOM 1 N GLY A 1 -8.863 16.944 14.289 1.00 21.88",
"ATOM 2 CA GLY A 1 -9.929 17.026 13.244 1.00 22.85",
"ATOM 3 C GLY A 1 -10.051 15.625 12.618 1.00 43.92",
"ATOM 4 O GLY A 1 -9.782 14.728 13.407 1.00 25.22",
"ATOM 5 N ILE A 2 -10.333 15.531 11.332 1.00 26.28",
"ATOM 6 CA ILE A 2 -10.488 14.266 10.600 1.00 20.84",
"ATOM 7 C ILE A 2 -9.367 13.302 10.658 1.00 11.81",
"ATOM 8 O ILE A 2 -9.580 12.092 10.969 1.00 20.31",
"ATOM 9 CB ILE A 2 -10.883 14.493 9.095 1.00 40.00",
"ATOM 10 CG1 ILE A 2 -11.579 13.146 8.697 1.00 36.74",
"ATOM 11 CG2 ILE A 2 -9.741 14.794 8.140 1.00 23.02",
"ATOM 12 CD1 ILE A 2 -12.813 13.031 9.640 1.00 26.69",
"ATOM 13 N VAL A 3 -8.133 13.759 10.483 1.00 16.57",
"ATOM 14 CA VAL A 3 -6.966 12.901 10.576 1.00 15.75",
"ATOM 15 C VAL A 3 -6.892 12.161 11.922 1.00 22.09",
"ATOM 16 O VAL A 3 -6.547 10.990 12.037 1.00 24.52",
"ATOM 17 CB VAL A 3 -5.697 13.708 10.225 1.00 21.34",
"ATOM 18 CG1 VAL A 3 -4.382 12.960 10.448 1.00 32.48",
"ATOM 19 CG2 VAL A 3 -5.842 14.209 8.777 1.00 26.35",
]
structure = read_from_iterable(pdb)
com = centre_of_mass(structure)
self.assertAlmostEqual(-9.128, com[0], 3)
self.assertAlmostEqual(14.731, com[1], 3)
self.assertAlmostEqual(11.473, com[2], 3)
def test_fit(self):
pdb = ["ATOM 1 N GLY A 1 -8.863 16.944 14.289 1.00 21.88",
"ATOM 2 CA GLY A 1 -9.929 17.026 13.244 1.00 22.85",
"ATOM 3 C GLY A 1 -10.051 15.625 12.618 1.00 43.92",
"ATOM 4 O GLY A 1 -9.782 14.728 13.407 1.00 25.22",
"ATOM 5 N ILE A 2 -10.333 15.531 11.332 1.00 26.28",
"ATOM 6 CA ILE A 2 -10.488 14.266 10.600 1.00 20.84",
"ATOM 7 C ILE A 2 -9.367 13.302 10.658 1.00 11.81",
"ATOM 8 O ILE A 2 -9.580 12.092 10.969 1.00 20.31",
"ATOM 9 CB ILE A 2 -10.883 14.493 9.095 1.00 40.00",
"ATOM 10 CG1 ILE A 2 -11.579 13.146 8.697 1.00 36.74",
"ATOM 11 CG2 ILE A 2 -9.741 14.794 8.140 1.00 23.02",
"ATOM 12 CD1 ILE A 2 -12.813 13.031 9.640 1.00 26.69",
"ATOM 13 N VAL A 3 -8.133 13.759 10.483 1.00 16.57",
"ATOM 14 CA VAL A 3 -6.966 12.901 10.576 1.00 15.75",
"ATOM 15 C VAL A 3 -6.892 12.161 11.922 1.00 22.09",
"ATOM 16 O VAL A 3 -6.547 10.990 12.037 1.00 24.52",
"ATOM 17 CB VAL A 3 -5.697 13.708 10.225 1.00 21.34",
"ATOM 18 CG1 VAL A 3 -4.382 12.960 10.448 1.00 32.48",
"ATOM 19 CG2 VAL A 3 -5.842 14.209 8.777 1.00 26.35",]
off_latt = read_from_iterable(pdb)
on_latt = to_lattice(off_latt, CubicLattice())
self.assertIsNotNone(plot_fit(on_latt))