def test_get_lines_for_bond_dump(self):
expected = [
" 0.00000 1.00000 2.00000",
" 1.00000 2.00000 3.00000",
" 2.00000 3.00000 4.00000",
" 3.00000 4.00000 5.00000",
]
bonds = [
DummyBond(None, None, None, values=[0, 1, 2, 3]),
DummyBond(None, None, None, values=[1, 2, 3, 4]),
DummyBond(None, None, None, values=[2, 3, 4, 5]),
]
output = BondSet._get_lines_for_bond_dump(bonds)
self.assertListEqual(expected, output)
def test_get_lines_for_bond_dump_sample(self):
expected = [
" 0.00000 1.00000 2.00000",
" 1.00000 2.00000 3.00000",
" 2.00000 3.00000 4.00000",
" 3.00000 4.00000 5.00000",
]
bonds = [
DummyBond(None, None, None, values=[0, 1, 2, 3]),
DummyBond(None, None, None, values=[1, 2, 3, 4]),
DummyBond(None, None, None, values=[2, 3, 4, 5]),
]
nlines = 2
output = BondSet._get_lines_for_bond_dump(bonds, target_number=nlines)
self.assertEqual(nlines, len(output))
seen = set()
for line in output:
self.assertIn(line, expected)
self.assertNotIn(line, seen)
seen.add(line)
