def test__struct_check():
""" test geom.is_atom
test geom.is_linear
"""
assert geom.is_atom(H_GEO)
assert not geom.is_atom(C2H2CLF_GEO)
assert not geom.is_linear(H_GEO)
assert geom.is_linear(H2_GEO)
assert not geom.is_linear(C2H2CLF_GEO)
assert geom.is_linear(HCCH_GEO)
def determine_struct_type(geo):
""" determines the linear string
"""
# Remove dummy atoms
geo = [coords for coords in geo if coords[0] != 'X']
if geom.is_atom(geo):
struct_type = 'Monoatomic'
else:
if geom.is_linear(geo):
struct_type = 'Linear'
else:
struct_type = 'Nonlinear'
return struct_type