def apply(self, compound, orientation='', compound_port=''):
"""Arrange copies of a Compound as specified by the Pattern.
Parameters
----------
compound
orientation
Returns
-------
"""
compounds = list()
if self.orientations.get(orientation):
for port in self.orientations[orientation]:
new_compound = clone(compound)
new_port = new_compound.labels[compound_port]
equivalence_transform(new_compound, new_port['up'], port['up'])
compounds.append(new_compound)
else:
for point in self.points:
new_compound = clone(compound)
translate(new_compound, point)
compounds.append(new_compound)
return compounds
def __init__(self, proto, port_labels=("up", "down"), n=2):
if n < 1:
raise Exception('n must be 1 or more')
super(Polymer, self).__init__()
for label in port_labels:
assert_port_exists(label, proto)
last_part = None
for _ in range(n):
this_part = clone(proto)
self.add(this_part, 'monomer[$]')
if last_part is None:
first_part = this_part
else:
# Transform this part, such that it's bottom port is rotated
# and translated to the last part's top port.
equivalence_transform(this_part, this_part.labels[port_labels[1]],
last_part.labels[port_labels[0]])
last_part = this_part
# Hoist the last part's top port to be the top port of the polymer.
self.add(last_part.labels[port_labels[0]], port_labels[0], containment=False)
# Hoist the first part's bottom port to be the bottom port of the polymer.
self.add(first_part.labels[port_labels[1]], port_labels[1], containment=False)
def apply_to_compound(self, guest, guest_port_name='down', host=None,
backfill=None, backfill_port_name='up'):
"""Attach copies of a guest Compound to Ports on a host Compound.
Parameters
----------
guest
guest_port_name
host
backfill
backfill_port_name
Returns
-------
"""
n_ports = len(host.available_ports())
assert n_ports >= self.points.shape[0], "Not enough ports for pattern."
assert_port_exists(guest_port_name, guest)
box = host.boundingbox
pattern = self.points * box.lengths + box.mins
port_positions = np.empty(shape=(n_ports, 3))
port_list = list()
for port_idx, port in enumerate(host.available_ports()):
port_positions[port_idx, :] = port['up']['middle'].pos
port_list.append(port)
used_ports = set() # Keep track of used ports for backfilling.
guests = []
for point in pattern:
closest_point_idx = np.argmin(host.min_periodic_distance(point, port_positions))
closest_port = port_list[closest_point_idx]
used_ports.add(closest_port)
# Attach the guest to the closest port.
new_guest = clone(guest)
equivalence_transform(new_guest, new_guest.labels[guest_port_name], closest_port)
guests.append(new_guest)
# Move the port as far away as possible (simpler than removing it).
# There may well be a more elegant/efficient way of doing this.
port_positions[closest_point_idx, :] = np.array([np.inf, np.inf, np.inf])
backfills = []
if backfill:
assert_port_exists(backfill_port_name, backfill)
# Attach the backfilling Compound to unused ports.
for port in port_list:
if port not in used_ports:
new_backfill = clone(backfill)
# Might make sense to have a backfill_port_name option...
equivalence_transform(
new_backfill, new_backfill.labels[backfill_port_name], port)
backfills.append(new_backfill)
return guests, backfills
def test_equivalence_transform(self, ch2, ch3, methane):
ch2_atoms = list(ch2.particles())
methane_atoms = list(methane.particles())
equivalence_transform(ch2, ch2_atoms[0], methane_atoms[0], add_bond=False)
assert (ch2_atoms[0].pos == methane_atoms[0].pos).all()
equivalence_transform(ch2, ch2['up'], ch3['up'])
assert ch2.n_bonds == 2
assert nx.number_of_edges(ch2.root.bond_graph) == 3
assert nx.number_of_edges(ch3.root.bond_graph) == 4
ethyl = mb.Compound([ch2, ch3])
assert ethyl.n_bonds == 6
def __init__(self, monomers, sequence="A", n=2, port_labels=("up", "down")):
if n < 1:
raise ValueError("n must be 1 or more")
super(Polymer, self).__init__()
if isinstance(monomers, Compound):
monomers = (monomers,)
for monomer in monomers:
for label in port_labels:
assert_port_exists(label, monomer)
unique_seq_ids = sorted(set(sequence))
if len(monomers) != len(unique_seq_ids):
raise ValueError(
"Number of monomers passed to `Polymer` class must"
" match number of unique entries in the specified"
" sequence."
)
# 'A': monomer_1, 'B': monomer_2....
seq_map = dict(zip(unique_seq_ids, monomers))
last_part = None
for n_added, seq_item in enumerate(it.cycle(sequence)):
this_part = clone(seq_map[seq_item])
self.add(this_part, "monomer[$]")
if last_part is None:
first_part = this_part
else:
# Transform this part, such that it's bottom port is rotated
# and translated to the last part's top port.
equivalence_transform(this_part, this_part.labels[port_labels[1]], last_part.labels[port_labels[0]])
last_part = this_part
if n_added == n * len(sequence) - 1:
break
# Hoist the last part's top port to be the top port of the polymer.
self.add(last_part.labels[port_labels[0]], port_labels[0], containment=False)
# Hoist the first part's bottom port to be the bottom port of the polymer.
self.add(first_part.labels[port_labels[1]], port_labels[1], containment=False)
