def get_azimuth_elev(self, miller_index):
"""
:param miller_index: viewing direction
:return: azim, elev for plotting
"""
cart = self.latt.get_cartesian_coords(miller_index)
azim = get_angle([cart[0], cart[1], 0], (1, 0, 0))
v = [cart[0], cart[1], 0]
elev = get_angle(cart, v)
if miller_index == (0, 0, 1) or miller_index == (0, 0, 0, 1):
return 0, 90
else:
return azim, elev
def _get_azimuth_elev(self, miller_index):
"""
Args:
miller_index: viewing direction
Returns:
azim, elev for plotting
"""
if miller_index == (0, 0, 1) or miller_index == (0, 0, 0, 1):
return 0, 90
else:
cart = self.lattice.get_cartesian_coords(miller_index)
azim = get_angle([cart[0], cart[1], 0], (1, 0, 0))
v = [cart[0], cart[1], 0]
elev = get_angle(cart, v)
return azim, elev
def _get_azimuth_elev(self, miller_index):
"""
Args:
miller_index: viewing direction
Returns:
azim, elev for plotting
"""
if miller_index == (0, 0, 1) or miller_index == (0, 0, 0, 1):
return 0, 90
else:
cart = self.lattice.get_cartesian_coords(miller_index)
azim = get_angle([cart[0], cart[1], 0], (1, 0, 0))
v = [cart[0], cart[1], 0]
elev = get_angle(cart, v)
return azim, elev
def get_angle(self, s_index, i, j, k):
"""
Returns **Minimum Image** angle specified by three sites.
Args:
s_index: Structure index in structures list
i (int): Index of first site.
j (int): Index of second site.
k (int): Index of third site.
Returns:
(float) Angle in degrees.
"""
structure = self.structures[s_index]
lat_vec = np.array([structure.lattice.a, structure.lattice.b, structure.lattice.c])
v1 = structure[i].coords - structure[j].coords
v2 = structure[k].coords - structure[j].coords
for v in range(3):
if np.fabs(v1[v])>lat_vec[v]/2.0:
v1[v] -= np.sign(v1[v])*lat_vec[v]
if np.fabs(v2[v])>lat_vec[v]/2.0:
v2[v] -= np.sign(v2[v])*lat_vec[v]
return get_angle(v1, v2, units="degrees")
def _align_monomer(self, monomer, mon_vector, move_direction):
"""
rotate the monomer so that it is aligned along the move direction
Args:
monomer (Molecule)
mon_vector (numpy.array): molecule vector that starts from the
start atom index to the end atom index
move_direction (numpy.array): the direction of the polymer chain
extension
"""
axis = np.cross(mon_vector, move_direction)
origin = monomer[self.start].coords
angle = get_angle(mon_vector, move_direction)
op = SymmOp.from_origin_axis_angle(origin, axis, angle)
monomer.apply_operation(op)
def MOMangles(structure,Bsite):
# This function takes a pymatgen structure and perovskite Bsite and returns a list of the MOM angles
angles = []
site_angles = []
# determine Bsite indexes
for site in structure.sites:
if Bsite in str(site):
neighbors = structure.get_neighbors(site, r = 5, include_index=True)
Oneighbors = structure.get_neighbors(site, r = 4, include_index=True)
for neighbor in neighbors:
if Bsite in str(neighbor[0]):
for Osite in Oneighbors:
if 'O' in str(Osite[0]):
# calculate angle between sites
angle = coord_utils.get_angle(site.coords-Osite[0].coords,
neighbor[0].coords-Osite[0].coords, units="degrees")
site_angles.append(angle)
angles.append(max(site_angles))
site_angles = []
return angles
def cover_surface(self, site_indices):
"""
puts the ligand molecule on the given list of site indices
"""
num_atoms = len(self.ligand)
normal = self.normal
# get a vector that points from one atom in the botton plane
# to one atom on the top plane. This is required to make sure
# that the surface normal points outwards from the surface on
# to which we want to adsorb the ligand
vec_vac = self.cart_coords[self.top_atoms[0]] - \
self.cart_coords[self.bottom_atoms[0]]
# mov_vec = the vector along which the ligand will be displaced
mov_vec = normal * self.displacement
angle = get_angle(vec_vac, self.normal)
# flip the orientation of normal if it is not pointing in
# the right direction.
if (angle > 90):
normal_frac = self.lattice.get_fractional_coords(normal)
normal_frac[2] = -normal_frac[2]
normal = self.lattice.get_cartesian_coords(normal_frac)
mov_vec = normal * self.displacement
# get the index corresponding to the given atomic species in
# the ligand that will bond with the surface on which the
# ligand will be adsorbed
adatom_index = self.get_index(self.adatom_on_lig)
adsorbed_ligands_coords = []
# set the ligand coordinates for each adsorption site on
# the surface
for sindex in site_indices:
# align the ligand wrt the site on the surface to which
# it will be adsorbed
origin = self.cart_coords[sindex]
self.ligand.translate_sites(
list(range(num_atoms)),
origin - self.ligand[adatom_index].coords)
# displace the ligand by the given amount in the direction
# normal to surface
self.ligand.translate_sites(list(range(num_atoms)), mov_vec)
# vector pointing from the adatom_on_lig to the
# ligand center of mass
vec_adatom_cm = self.ligand.center_of_mass - \
self.ligand[adatom_index].coords
# rotate the ligand with respect to a vector that is
# normal to the vec_adatom_cm and the normal to the surface
# so that the ligand center of mass is aligned along the
# outward normal to the surface
origin = self.ligand[adatom_index].coords
angle = get_angle(vec_adatom_cm, normal)
if 1 < abs(angle % 180) < 179:
# For angles which are not 0 or 180,
# perform a rotation about the origin along an axis
# perpendicular to both bonds to align bonds.
axis = np.cross(vec_adatom_cm, normal)
op = SymmOp.from_origin_axis_angle(origin, axis, angle)
self.ligand.apply_operation(op)
elif abs(abs(angle) - 180) < 1:
# We have a 180 degree angle.
# Simply do an inversion about the origin
for i in range(len(self.ligand)):
self.ligand[i] = (self.ligand[i].species_and_occu, origin -
(self.ligand[i].coords - origin))
# x - y - shifts
x = self.x_shift
y = self.y_shift
rot = self.rot
if x:
self.ligand.translate_sites(list(range(num_atoms)),
np.array([x, 0, 0]))
if y:
self.ligand.translate_sites(list(range(num_atoms)),
np.array([0, y, 0]))
if rot:
self.ligand.apply_operation(
SymmOp.from_axis_angle_and_translation(
(1, 0, 0),
rot[0],
angle_in_radians=False,
translation_vec=(0, 0, 0)))
self.ligand.apply_operation(
SymmOp.from_axis_angle_and_translation(
(0, 1, 0),
rot[1],
angle_in_radians=False,
translation_vec=(0, 0, 0)))
self.ligand.apply_operation(
SymmOp.from_axis_angle_and_translation(
(0, 0, 1),
rot[2],
angle_in_radians=False,
translation_vec=(0, 0, 0)))
# 3d numpy array
adsorbed_ligands_coords.append(self.ligand.cart_coords)
# extend the slab structure with the adsorbant atoms
adsorbed_ligands_coords = np.array(adsorbed_ligands_coords)
for j in range(len(site_indices)):
[
self.append(self.ligand.species_and_occu[i],
adsorbed_ligands_coords[j, i, :],
coords_are_cartesian=True)
for i in range(num_atoms)
]
def parse_coords(coord_lines):
"""
Helper method to parse coordinates.
"""
paras = {}
var_pattern = re.compile("^([A-Za-z]+\S*)[\s=,]+([\d\-\.]+)$")
for l in coord_lines:
m = var_pattern.match(l.strip())
if m:
paras[m.group(1)] = float(m.group(2))
species = []
coords = []
# Stores whether a Zmatrix format is detected. Once a zmatrix format
# is detected, it is assumed for the remaining of the parsing.
zmode = False
for l in coord_lines:
l = l.strip()
if not l:
break
if (not zmode) and GaussianInput.xyz_patt.match(l):
m = GaussianInput.xyz_patt.match(l)
species.append(m.group(1))
toks = re.split("[,\s]+", l.strip())
if len(toks) > 4:
coords.append([float(i) for i in toks[2:5]])
else:
coords.append([float(i) for i in toks[1:4]])
elif GaussianInput.zmat_patt.match(l):
zmode = True
toks = re.split("[,\s]+", l.strip())
species.append(toks[0])
toks.pop(0)
if len(toks) == 0:
coords.append(np.array([0, 0, 0]))
else:
nn = []
parameters = []
while len(toks) > 1:
ind = toks.pop(0)
data = toks.pop(0)
try:
nn.append(int(ind))
except ValueError:
nn.append(species.index(ind) + 1)
try:
val = float(data)
parameters.append(val)
except ValueError:
if data.startswith("-"):
parameters.append(-paras[data[1:]])
else:
parameters.append(paras[data])
if len(nn) == 1:
coords.append(np.array([0, 0, parameters[0]]))
elif len(nn) == 2:
coords1 = coords[nn[0] - 1]
coords2 = coords[nn[1] - 1]
bl = parameters[0]
angle = parameters[1]
axis = [0, 1, 0]
op = SymmOp.from_origin_axis_angle(
coords1, axis, angle, False)
coord = op.operate(coords2)
vec = coord - coords1
coord = vec * bl / np.linalg.norm(vec) + coords1
coords.append(coord)
elif len(nn) == 3:
coords1 = coords[nn[0] - 1]
coords2 = coords[nn[1] - 1]
coords3 = coords[nn[2] - 1]
bl = parameters[0]
angle = parameters[1]
dih = parameters[2]
v1 = coords3 - coords2
v2 = coords1 - coords2
axis = np.cross(v1, v2)
op = SymmOp.from_origin_axis_angle(
coords1, axis, angle, False)
coord = op.operate(coords2)
v1 = coord - coords1
v2 = coords1 - coords2
v3 = np.cross(v1, v2)
adj = get_angle(v3, axis)
axis = coords1 - coords2
op = SymmOp.from_origin_axis_angle(
coords1, axis, dih - adj, False)
coord = op.operate(coord)
vec = coord - coords1
coord = vec * bl / np.linalg.norm(vec) + coords1
coords.append(coord)
def parse_species(sp_str):
"""
The species specification can take many forms. E.g.,
simple integers representing atomic numbers ("8"),
actual species string ("C") or a labelled species ("C1").
Sometimes, the species string is also not properly capitalized,
e.g, ("c1"). This method should take care of these known formats.
"""
try:
return int(sp_str)
except ValueError:
sp = re.sub("\d", "", sp_str)
return sp.capitalize()
species = [parse_species(sp) for sp in species]
return Molecule(species, coords)
def cover_surface(self, site_indices):
"""
puts the ligand molecule on the given list of site indices
"""
num_atoms = len(self.ligand)
normal = self.normal
# get a vector that points from one atom in the botton plane
# to one atom on the top plane. This is required to make sure
# that the surface normal points outwards from the surface on
# to which we want to adsorb the ligand
vec_vac = self.cart_coords[self.top_atoms[0]] - \
self.cart_coords[self.bottom_atoms[0]]
# mov_vec = the vector along which the ligand will be displaced
mov_vec = normal * self.displacement
angle = get_angle(vec_vac, self.normal)
# flip the orientation of normal if it is not pointing in
# the right direction.
if (angle > 90):
normal_frac = self.lattice.get_fractional_coords(normal)
normal_frac[2] = -normal_frac[2]
normal = self.lattice.get_cartesian_coords(normal_frac)
mov_vec = normal * self.displacement
# get the index corresponding to the given atomic species in
# the ligand that will bond with the surface on which the
# ligand will be adsorbed
adatom_index = self.get_index(self.adatom_on_lig)
adsorbed_ligands_coords = []
# set the ligand coordinates for each adsorption site on
# the surface
for sindex in site_indices:
# align the ligand wrt the site on the surface to which
# it will be adsorbed
origin = self.cart_coords[sindex]
self.ligand.translate_sites(list(range(num_atoms)),
origin - self.ligand[
adatom_index].coords)
# displace the ligand by the given amount in the direction
# normal to surface
self.ligand.translate_sites(list(range(num_atoms)), mov_vec)
# vector pointing from the adatom_on_lig to the
# ligand center of mass
vec_adatom_cm = self.ligand.center_of_mass - \
self.ligand[adatom_index].coords
# rotate the ligand with respect to a vector that is
# normal to the vec_adatom_cm and the normal to the surface
# so that the ligand center of mass is aligned along the
# outward normal to the surface
origin = self.ligand[adatom_index].coords
angle = get_angle(vec_adatom_cm, normal)
if 1 < abs(angle % 180) < 179:
# For angles which are not 0 or 180,
# perform a rotation about the origin along an axis
# perpendicular to both bonds to align bonds.
axis = np.cross(vec_adatom_cm, normal)
op = SymmOp.from_origin_axis_angle(origin, axis, angle)
self.ligand.apply_operation(op)
elif abs(abs(angle) - 180) < 1:
# We have a 180 degree angle.
# Simply do an inversion about the origin
for i in range(len(self.ligand)):
self.ligand[i] = (self.ligand[i].species_and_occu,
origin - (
self.ligand[i].coords - origin))
# x - y - shifts
x = self.x_shift
y = self.y_shift
rot = self.rot
if x:
self.ligand.translate_sites(list(range(num_atoms)),
np.array([x, 0, 0]))
if y:
self.ligand.translate_sites(list(range(num_atoms)),
np.array([0, y, 0]))
if rot:
self.ligand.apply_operation(
SymmOp.from_axis_angle_and_translation(
(1, 0, 0), rot[0], angle_in_radians=False,
translation_vec=(0, 0, 0)))
self.ligand.apply_operation(
SymmOp.from_axis_angle_and_translation(
(0, 1, 0), rot[1], angle_in_radians=False,
translation_vec=(0, 0, 0)))
self.ligand.apply_operation(
SymmOp.from_axis_angle_and_translation(
(0, 0, 1), rot[2], angle_in_radians=False,
translation_vec=(0, 0, 0)))
# 3d numpy array
adsorbed_ligands_coords.append(self.ligand.cart_coords)
# extend the slab structure with the adsorbant atoms
adsorbed_ligands_coords = np.array(adsorbed_ligands_coords)
for j in range(len(site_indices)):
[self.append(self.ligand.species_and_occu[i],
adsorbed_ligands_coords[j, i, :],
coords_are_cartesian=True)
for i in range(num_atoms)]
def parse_coords(coord_lines):
"""
Helper method to parse coordinates.
"""
paras = {}
var_pattern = re.compile("^([A-Za-z]+\S*)[\s=,]+([\d\-\.]+)$")
for l in coord_lines:
m = var_pattern.match(l.strip())
if m:
paras[m.group(1)] = float(m.group(2))
species = []
coords = []
# Stores whether a Zmatrix format is detected. Once a zmatrix format
# is detected, it is assumed for the remaining of the parsing.
zmode = False
for l in coord_lines:
l = l.strip()
if not l:
break
if (not zmode) and GaussianInput.xyz_patt.match(l):
m = GaussianInput.xyz_patt.match(l)
species.append(m.group(1))
toks = re.split("[,\s]+", l.strip())
if len(toks) > 4:
coords.append(map(float, toks[2:5]))
else:
coords.append(map(float, toks[1:4]))
elif GaussianInput.zmat_patt.match(l):
zmode = True
toks = re.split("[,\s]+", l.strip())
species.append(toks[0])
toks.pop(0)
if len(toks) == 0:
coords.append(np.array([0, 0, 0]))
else:
nn = []
parameters = []
while len(toks) > 1:
ind = toks.pop(0)
data = toks.pop(0)
try:
nn.append(int(ind))
except ValueError:
nn.append(species.index(ind) + 1)
try:
val = float(data)
parameters.append(val)
except ValueError:
if data.startswith("-"):
parameters.append(-paras[data[1:]])
else:
parameters.append(paras[data])
if len(nn) == 1:
coords.append(np.array([0, 0, parameters[0]]))
elif len(nn) == 2:
coords1 = coords[nn[0] - 1]
coords2 = coords[nn[1] - 1]
bl = parameters[0]
angle = parameters[1]
axis = [0, 1, 0]
op = SymmOp.from_origin_axis_angle(coords1, axis, angle, False)
coord = op.operate(coords2)
vec = coord - coords1
coord = vec * bl / np.linalg.norm(vec) + coords1
coords.append(coord)
elif len(nn) == 3:
coords1 = coords[nn[0] - 1]
coords2 = coords[nn[1] - 1]
coords3 = coords[nn[2] - 1]
bl = parameters[0]
angle = parameters[1]
dih = parameters[2]
v1 = coords3 - coords2
v2 = coords1 - coords2
axis = np.cross(v1, v2)
op = SymmOp.from_origin_axis_angle(coords1, axis, angle, False)
coord = op.operate(coords2)
v1 = coord - coords1
v2 = coords1 - coords2
v3 = np.cross(v1, v2)
adj = get_angle(v3, axis)
axis = coords1 - coords2
op = SymmOp.from_origin_axis_angle(coords1, axis, dih - adj, False)
coord = op.operate(coord)
vec = coord - coords1
coord = vec * bl / np.linalg.norm(vec) + coords1
coords.append(coord)
def parse_species(sp_str):
"""
The species specification can take many forms. E.g.,
simple integers representing atomic numbers ("8"),
actual species string ("C") or a labelled species ("C1").
Sometimes, the species string is also not properly capitalized,
e.g, ("c1"). This method should take care of these known formats.
"""
try:
return int(sp_str)
except ValueError:
sp = re.sub("\d", "", sp_str)
return sp.capitalize()
species = map(parse_species, species)
return Molecule(species, coords)