def set_values(zma, val_dct):
""" set coordinate values for the z-matrix
"""
vma = var_(zma)
_names = _v_.names(vma)
assert set(val_dct.keys()) <= set(_names)
new_val_dct = values(zma).copy()
new_val_dct.update(val_dct)
return automol.create.zmatrix.from_data(
_v_.symbols(vma), _v_.key_matrix(vma), _v_.name_matrix(vma),
new_val_dct)
def is_valid(zma):
""" is this a valid zmatrix?
"""
ret = hasattr(zma, '__len__') and len(zma) == 2
if ret:
vma, val_dct = zma
ret = _v_.is_valid(vma) and set(_v_.names(vma)) == set(val_dct)
if ret:
try:
automol.create.zmatrix.from_data(
_v_.symbols(vma), _v_.key_matrix(vma),
_v_.name_matrix(vma), val_dct)
except AssertionError:
ret = False
return ret
def names(zma):
""" coordinate names
"""
return _v_.names(var_(zma))