def test__from_data():
""" test zmat.from_data
"""
zma1 = zmat.from_data(
symbs=zmat.symbols(CH4O2_ZMA),
key_mat=zmat.key_matrix(CH4O2_ZMA),
val_mat=zmat.value_matrix(CH4O2_ZMA),
name_mat=zmat.name_matrix(CH4O2_ZMA),
)
assert zma1 == CH4O2_ZMA
zma2 = zmat.from_data(
symbs=zmat.symbols(CH4O2_ZMA_NO_NONES),
key_mat=zmat.key_matrix(CH4O2_ZMA_NO_NONES),
val_mat=zmat.value_matrix(CH4O2_ZMA_NO_NONES),
name_mat=zmat.name_matrix(CH4O2_ZMA_NO_NONES),
)
assert zma2 == CH4O2_ZMA
zma1 = list(map(list, zma1))
zma2 = list(map(list, zma2))
assert zmat.is_valid(zma1)
assert zmat.is_valid(zma2)
zma1[0] += [None]
zma2[0][1] = zma2[0][1] + (None, )
assert not zmat.is_valid(zma1)
assert not zmat.is_valid(zma2)
def _is_methyl_rotor(tors):
""" Identify if the rotor
"""
symbs = symbols(tors.zma)
axis = list(tors.axis)
grps = tors.groups
rgrp1 = [axis[0]] + list(grps[0])
rgrp2 = [axis[1]] + list(grps[1])
rgrp1_symbs = sorted(list(symbs[idx] for idx in rgrp1))
rgrp2_symbs = sorted(list(symbs[idx] for idx in rgrp2))
return bool(
any(grp == ['C', 'H', 'H', 'H'] for grp in (rgrp1_symbs, rgrp2_symbs)))