def test_a_user_can_compute_coordination_numbers_for_molecule(
fluoromethane_coord):
fileObject = open(fluoromethane_coord, "r+")
atoms = ksr.read(fileObject)
molecule = Molecule(symbols=atoms)
cns = molecule.get_cns(cntype="exp")
c1 = np.around(cns, decimals=1)
got = c1[0]
want = 4.0
assert got == want
def test_a_user_can_compute_coordination_numbers_for_molecule():
with tempfile.NamedTemporaryFile(mode="w+", encoding="utf-8") as f:
f.write("$coord" + s)
f.write(" 1.87167924 -0.101043656 0.1596818582 c" + s)
f.write(" 4.43543289 -0.101043656 0.1596818582 f" + s)
f.write(" 1.20847986 -1.386321988 1.6312493924 h" + s)
f.write(" 1.20847986 -0.732816897 -1.6891694984 h" + s)
f.write(" 1.20846096 1.816007916 0.5369845779 h" + s)
f.write("$end")
f.flush()
fileObject = open(f.name, "r+")
atoms = ksr.read(fileObject)
molecule = Molecule(symbols=atoms)
cns = molecule.get_cns(cntype="exp")
c1 = np.around(cns, decimals=1)
got = c1[0]
want = 4.0
assert got == want