def get_template_ts_guess(reactant, product, bond_rearrangement, name, method, dist_thresh=4.0):
"""Get a transition state guess object by searching though the stored TS
templates
Arguments:
reactant (autode.complex.ReactantComplex):
bond_rearrangement (autode.bond_rearrangement.BondRearrangement):
product (autode.complex.ProductComplex):
method (autode.wrappers.base.ElectronicStructureMethod):
name (str):
keywords (list(str)): Keywords to use for the ElectronicStructureMethod
Keyword Arguments:
dist_thresh (float): distance above which a constrained optimisation
probably won't work due to the initial geometry
being too far away from the ideal (default: {4.0})
Returns:
TSGuess object: ts guess object
"""
logger.info('Getting TS guess from stored TS template')
active_bonds_and_dists_ts = {}
# This will add edges so don't modify in place
mol_graph = get_truncated_active_mol_graph(graph=reactant.graph,
active_bonds=bond_rearrangement.all)
ts_guess_templates = get_ts_templates()
for ts_template in ts_guess_templates:
if not template_matches(reactant=reactant, ts_template=ts_template,
truncated_graph=mol_graph):
continue
# Get the mapping from the matching template
mapping = get_mapping_ts_template(larger_graph=mol_graph,
smaller_graph=ts_template.graph)
for active_bond in bond_rearrangement.all:
i, j = active_bond
try:
active_bonds_and_dists_ts[active_bond] = ts_template.graph.edges[mapping[i],
mapping[j]]['distance']
except KeyError:
logger.warning(f'Couldn\'t find a mapping for bond {i}-{j}')
if len(active_bonds_and_dists_ts) == len(bond_rearrangement.all):
logger.info('Found a TS guess from a template')
if any([reactant.get_distance(*bond) > dist_thresh for bond in bond_rearrangement.all]):
logger.info(f'TS template has => 1 active bond distance larger than {dist_thresh}. Passing')
pass
else:
return get_ts_guess_constrained_opt(reactant, method=method, keywords=method.keywords.opt, name=name,
distance_consts=active_bonds_and_dists_ts, product=product)
logger.info('Could not find a TS guess from a template')
return None
def test_inactive_graph():
# Should fail to get a active graph from a graph with no active edges
with pytest.raises(ValueError):
_ = get_truncated_active_mol_graph(ch3f.graph)
template = TStemplate()
assert not template.graph_has_correct_structure()
template.graph = ch3f.graph.copy()
assert not template.graph_has_correct_structure()
def test_truncated_active_graph():
h_c = Atom(atomic_symbol='H', x=0.0, y=0.0, z=1.4)
h_d = Atom(atomic_symbol='H', x=0.0, y=0.0, z=2.1)
ts = Species(name='template', charge=0, mult=1, atoms=[h_a, h_b, h_c, h_d])
mol_graphs.make_graph(species=ts, allow_invalid_valancies=True)
# H--active--H--H--H should truncate by keeping only the nearest neighbours to the first two atoms
truncated_graph = mol_graphs.get_truncated_active_mol_graph(ts.graph, active_bonds=[(0, 1)])
assert truncated_graph.number_of_nodes() == 3
assert truncated_graph.number_of_edges() == 2
def save_ts_template(self, folder_path=Config.ts_template_folder_path):
"""Save a transition state template containing the active bond lengths,
solvent and charge in folder_path
Keyword Arguments:
folder_path (str): folder to save the TS template to
(default: {None})
"""
logger.info(f'Saving TS template for {self.name}')
truncated_graph = get_truncated_active_mol_graph(self.graph,
active_bonds=self.bond_rearrangement.all)
for bond in self.bond_rearrangement.all:
truncated_graph.edges[bond]['distance'] = self.get_distance(*bond)
ts_template = TStemplate(truncated_graph, solvent=self.solvent,
charge=self.charge, mult=self.mult)
ts_template.save_object(folder_path=folder_path)
logger.info('Saved TS template')
return None
def test_ts_template_save():
ts_graph = reac_complex.graph.copy()
# Add the F-C bond as active
ts_graph.add_edge(0, 2, active=True)
# Remove then re-add the C-Cl bond as active
ts_graph.remove_edge(1, 2)
ts_graph.add_edge(1, 2, active=True)
truncated_graph = get_truncated_active_mol_graph(ts_graph)
template = TStemplate(truncated_graph, species=reac_complex)
template.save(folder_path=os.getcwd())
assert os.path.exists('template0.txt')
# With no distances the template shouldn't be valid
with pytest.raises(TemplateLoadingFailed):
_ = TStemplate(filename='template0.txt')
os.remove('template0.txt')
truncated_graph.edges[(0, 2)]['distance'] = 1.9
truncated_graph.edges[(1, 2)]['distance'] = 2.0
template.graph = truncated_graph
template.save(folder_path=os.getcwd())
loaded_template = TStemplate(filename='template_sn2.txt')
assert loaded_template.solvent is None
assert loaded_template.charge == -1
assert loaded_template.mult == 1
assert loaded_template.graph is not None
assert loaded_template.graph.nodes == truncated_graph.nodes
assert loaded_template.graph.edges == truncated_graph.edges
def has_matching_ts_templates(reactant, bond_rearr):
"""
See if there are any templates suitable to get a TS guess from a template
Arguments:
reactant (autode.complex.ReactantComplex):
bond_rearr (autode.bond_rearrangement.BondRearrangement):
Returns:
bool:
"""
mol_graph = get_truncated_active_mol_graph(graph=reactant.graph,
active_bonds=bond_rearr.all)
ts_guess_templates = get_ts_templates()
for ts_template in ts_guess_templates:
if template_matches(reactant=reactant, ts_template=ts_template,
truncated_graph=mol_graph):
return True
return False
def save_ts_template(self, folder_path=None):
"""Save a transition state template containing the active bond lengths,
solvent and charge in folder_path
Keyword Arguments:
folder_path (str): folder to save the TS template to
(default: {None})
"""
if self.bond_rearrangement is None:
raise ValueError('Cannot save a TS template without a bond '
'rearrangement')
logger.info(f'Saving TS template for {self.name}')
truncated_graph = get_truncated_active_mol_graph(self.graph)
for bond in self.bond_rearrangement.all:
truncated_graph.edges[bond]['distance'] = self.distance(*bond)
ts_template = TStemplate(truncated_graph, species=self)
ts_template.save(folder_path=folder_path)
logger.info('Saved TS template')
return None
