def key_map(self, rev=False):
""" get the key map taking atoms from the reactant into atoms from the
product
"""
iso_dct = automol.graph.full_isomorphism(
ts.reverse(self.forward_ts_graph), self.backward_ts_graph)
if rev:
iso_dct = dict(map(reversed, iso_dct.items()))
return iso_dct
def atom_mapping(rxn, rev=False):
""" Determine the (/a) mapping from reaction atoms to product atoms.
:param rxn: the reaction object
:type rxn: Reaction
:param rev: parameter to toggle reaction direction
:type rev: bool
:returns: the mapping from reactant atoms to product atoms
:rtype: dict
"""
tsg1 = rxn.forward_ts_graph
tsg2 = ts.reverse(rxn.backward_ts_graph)
iso_dct = automol.graph.isomorphism(tsg1, tsg2, stereo=False, dummy=False)
if rev:
iso_dct = dict(map(reversed, iso_dct.items()))
return iso_dct
def __init__(self, rxn_cls, forw_tsg, back_tsg, rcts_keys, prds_keys):
""" constructor
"""
rcts_keys = tuple(map(tuple, map(sorted, rcts_keys)))
prds_keys = tuple(map(tuple, map(sorted, prds_keys)))
# Check the reaction class
assert par.is_reaction_class(rxn_cls), (
"{} is not a reaction class".format(rxn_cls))
# Check the reactant keys and the forward transition state graph
all_rcts_keys = set(itertools.chain(*rcts_keys))
forw_keys = automol.graph.atom_keys(forw_tsg)
assert all_rcts_keys == forw_keys, ("{} != {}".format(
str(all_rcts_keys), str(forw_keys)))
# Check the product keys and the backward transition state graph
all_prds_keys = set(itertools.chain(*prds_keys))
back_keys = automol.graph.atom_keys(back_tsg)
assert all_prds_keys == back_keys, ("{} != {}".format(
str(all_prds_keys), str(back_keys)))
# Check that the reactants and products are consistent
forw_tsg_comp = automol.graph.without_dummy_atoms(
automol.graph.without_stereo_parities(forw_tsg))
back_tsg_comp = automol.graph.without_dummy_atoms(
automol.graph.without_stereo_parities(back_tsg))
assert automol.graph.full_isomorphism(ts.reverse(forw_tsg_comp),
back_tsg_comp)
# Set attributes
self.class_ = rxn_cls
self.reactants_keys = rcts_keys
self.products_keys = prds_keys
self.forward_ts_graph = forw_tsg
self.backward_ts_graph = back_tsg
def hydrogen_migrations(rct_gras, prd_gras):
""" find hydrogen migrations consistent with these reactants and products
:param rct_gras: reactant graphs (must have non-overlapping keys)
:param prd_gras: product graphs (must have non-overlapping keys)
Hydrogen migrations are identified by adding a hydrogen to an unsaturated
site of the reactant and adding a hydrogen to an unsaturated site of the
product and seeing if they match up. If so, we have a hydrogen migration
between these two sites.
"""
_assert_is_valid_reagent_graph_list(rct_gras)
_assert_is_valid_reagent_graph_list(prd_gras)
rxns = []
if len(rct_gras) == 1 and len(prd_gras) == 1:
rct_gra, = rct_gras
prd_gra, = prd_gras
# Find keys for reactant graph
rct_h_key = max(atom_keys(rct_gra)) + 1
rct_rad_keys = unsaturated_atom_keys(rct_gra)
# Find keys for product graph
prd_h_key = max(atom_keys(prd_gra)) + 1
prd_rad_keys = unsaturated_atom_keys(prd_gra)
for rct_rad_key, prd_rad_key in (itertools.product(
rct_rad_keys, prd_rad_keys)):
# Add hydrogens to each radical site and see if the result matches
rct_h_gra = add_bonded_atom(rct_gra,
'H',
rct_rad_key,
bnd_atm_key=rct_h_key)
prd_h_gra = add_bonded_atom(prd_gra,
'H',
prd_rad_key,
bnd_atm_key=prd_h_key)
iso_dct = isomorphism(rct_h_gra, prd_h_gra)
if iso_dct:
inv_dct = dict(map(reversed, iso_dct.items()))
rct_don_key = inv_dct[prd_rad_key]
prd_don_key = iso_dct[rct_rad_key]
# Check equivalent donor atoms for other possible TSs
rct_don_keys = equivalent_atoms(rct_h_gra, rct_don_key)
prd_don_keys = equivalent_atoms(prd_h_gra, prd_don_key)
for rct_don_key, prd_don_key in (itertools.product(
rct_don_keys, prd_don_keys)):
rct_hyd_key = atom_neighbor_atom_key(rct_gra,
rct_don_key,
symbs_first=('H', ),
symbs_last=())
prd_hyd_key = atom_neighbor_atom_key(prd_gra,
prd_don_key,
symbs_first=('H', ),
symbs_last=())
forw_tsg = ts.graph(rct_gra,
frm_bnd_keys=[(rct_rad_key,
rct_hyd_key)],
brk_bnd_keys=[(rct_don_key,
rct_hyd_key)])
back_tsg = ts.graph(prd_gra,
frm_bnd_keys=[(prd_rad_key,
prd_hyd_key)],
brk_bnd_keys=[(prd_don_key,
prd_hyd_key)])
if isomorphism(forw_tsg, ts.reverse(back_tsg)):
rxns.append(
Reaction(
rxn_cls=par.ReactionClass.HYDROGEN_MIGRATION,
forw_tsg=forw_tsg,
back_tsg=back_tsg,
rcts_keys=[atom_keys(rct_gra)],
prds_keys=[atom_keys(prd_gra)],
))
return ts_unique(rxns)
