def test_spherical(self):
a = PointGroupAnalyzer(CH4)
self.assertEqual(a.sch_symbol, "Td")
self.assertEqual(len(a.get_pointgroup()), 24)
a = PointGroupAnalyzer(PF6)
self.assertEqual(a.sch_symbol, "Oh")
self.assertEqual(len(a.get_pointgroup()), 48)
m = Molecule.from_file(os.path.join(test_dir_mol, "c60.xyz"))
a = PointGroupAnalyzer(m)
self.assertEqual(a.sch_symbol, "Ih")
cube_species = ["C", "C", "C", "C", "C", "C", "C", "C"]
cube_coords = [
[0, 0, 0],
[1, 0, 0],
[0, 1, 0],
[1, 1, 0],
[0, 0, 1],
[0, 1, 1],
[1, 0, 1],
[1, 1, 1],
]
m = Molecule(cube_species, cube_coords)
a = PointGroupAnalyzer(m, 0.1)
self.assertEqual(a.sch_symbol, "Oh")
def test_asym_top(self):
coords = [
[0.000000, 0.000000, 0.000000],
[0.000000, 0.000000, 1.08],
[1.026719, 0.000000, -0.363000],
[-0.513360, -0.889165, -0.363000],
[-0.513360, 0.889165, -0.363000],
]
mol = Molecule(["C", "H", "F", "Br", "Cl"], coords)
a = PointGroupAnalyzer(mol)
self.assertEqual(a.sch_symbol, "C1")
self.assertEqual(len(a.get_pointgroup()), 1)
coords = [
[0.000000, 0.000000, 1.08],
[1.026719, 0.000000, -0.363000],
[-0.513360, -0.889165, -0.363000],
[-0.513360, 0.889165, -0.363000],
]
cs_mol = Molecule(["H", "F", "Cl", "Cl"], coords)
a = PointGroupAnalyzer(cs_mol)
self.assertEqual(a.sch_symbol, "Cs")
self.assertEqual(len(a.get_pointgroup()), 2)
a = PointGroupAnalyzer(C2H2F2Br2)
self.assertEqual(a.sch_symbol, "Ci")
self.assertEqual(len(a.get_pointgroup()), 2)
def test_spherical(self):
a = PointGroupAnalyzer(CH4)
self.assertEqual(a.sch_symbol, "Td")
self.assertEqual(len(a.get_pointgroup()), 24)
a = PointGroupAnalyzer(PF6)
self.assertEqual(a.sch_symbol, "Oh")
self.assertEqual(len(a.get_pointgroup()), 48)
m = Molecule.from_file(os.path.join(test_dir_mol, "c60.xyz"))
a = PointGroupAnalyzer(m)
self.assertEqual(a.sch_symbol, "Ih")
def test_spherical(self):
a = PointGroupAnalyzer(CH4)
self.assertEqual(a.sch_symbol, "Td")
self.assertEqual(len(a.get_pointgroup()), 24)
a = PointGroupAnalyzer(PF6)
self.assertEqual(a.sch_symbol, "Oh")
self.assertEqual(len(a.get_pointgroup()), 48)
m = Molecule.from_file(os.path.join(test_dir_mol, "c60.xyz"))
a = PointGroupAnalyzer(m)
self.assertEqual(a.sch_symbol, "Ih")
def test_dihedral(self):
a = PointGroupAnalyzer(C2H4)
self.assertEqual(a.sch_symbol, "D2h")
self.assertEqual(len(a.get_pointgroup()), 8)
a = PointGroupAnalyzer(BF3)
self.assertEqual(a.sch_symbol, "D3h")
self.assertEqual(len(a.get_pointgroup()), 12)
m = Molecule.from_file(os.path.join(test_dir_mol, "b12h12.xyz"))
a = PointGroupAnalyzer(m)
self.assertEqual(a.sch_symbol, "D5d")
def test_dihedral(self):
a = PointGroupAnalyzer(C2H4)
self.assertEqual(a.sch_symbol, "D2h")
self.assertEqual(len(a.get_pointgroup()), 8)
a = PointGroupAnalyzer(BF3)
self.assertEqual(a.sch_symbol, "D3h")
self.assertEqual(len(a.get_pointgroup()), 12)
m = Molecule.from_file(os.path.join(test_dir_mol, "b12h12.xyz"))
a = PointGroupAnalyzer(m)
self.assertEqual(a.sch_symbol, "Ih")
def test_symmetrize_molecule2(self):
np.random.seed(77)
distortion = np.random.randn(len(C2H2F2Br2), 3) / 20
dist_mol = Molecule(C2H2F2Br2.species, C2H2F2Br2.cart_coords + distortion)
PA1 = PointGroupAnalyzer(C2H2F2Br2, tolerance=0.1)
self.assertTrue(PA1.get_pointgroup().sch_symbol == "Ci")
PA2 = PointGroupAnalyzer(dist_mol, tolerance=0.1)
self.assertTrue(PA2.get_pointgroup().sch_symbol == "C1")
eq = iterative_symmetrize(dist_mol, tolerance=0.3)
PA3 = PointGroupAnalyzer(eq["sym_mol"], tolerance=0.1)
self.assertTrue(PA3.get_pointgroup().sch_symbol == "Ci")
def test_symmetrize_molecule2(self):
np.random.seed(77)
distortion = np.random.randn(len(C2H2F2Br2), 3) / 20
dist_mol = Molecule(C2H2F2Br2.species,
C2H2F2Br2.cart_coords + distortion)
PA1 = PointGroupAnalyzer(C2H2F2Br2, tolerance=0.1)
self.assertTrue(PA1.get_pointgroup().sch_symbol == 'Ci')
PA2 = PointGroupAnalyzer(dist_mol, tolerance=0.1)
self.assertTrue(PA2.get_pointgroup().sch_symbol == 'C1')
eq = iterative_symmetrize(dist_mol, tolerance=0.3)
PA3 = PointGroupAnalyzer(eq['sym_mol'], tolerance=0.1)
self.assertTrue(PA3.get_pointgroup().sch_symbol == 'Ci')
def get_symmetry(mol, already_oriented=False):
'''
Return a list of SymmOps for a molecule's point symmetry
already_oriented: whether or not the principle axes of mol are already reoriented
'''
pga = PointGroupAnalyzer(mol)
#Handle linear molecules
if '*' in pga.sch_symbol:
if already_oriented == False:
#Reorient the molecule
oriented_mol, P = reoriented_molecule(mol)
pga = PointGroupAnalyzer(oriented_mol)
pg = pga.get_pointgroup()
symm_m = []
for op in pg:
symm_m.append(op)
#Add 12-fold and reflections in place of ininitesimal rotation
for axis in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]:
op = SymmOp.from_rotation_and_translation(aa2matrix(axis, pi / 6),
[0, 0, 0])
if pga.is_valid_op(op):
symm_m.append(op)
#Any molecule with infinitesimal symmetry is linear;
#Thus, it possess mirror symmetry for any axis perpendicular
#To the rotational axis. pymatgen does not add this symmetry
#for all linear molecules - for example, hydrogen
if axis == [1, 0, 0]:
symm_m.append(SymmOp.from_xyz_string('x,-y,z'))
symm_m.append(SymmOp.from_xyz_string('x,y,-z'))
elif axis == [0, 1, 0]:
symm_m.append(SymmOp.from_xyz_string('-x,y,z'))
symm_m.append(SymmOp.from_xyz_string('x,y,-z'))
elif axis == [0, 0, 1]:
symm_m.append(SymmOp.from_xyz_string('-x,y,z'))
symm_m.append(SymmOp.from_xyz_string('x,-y,z'))
#Generate a full list of SymmOps for the molecule's pointgroup
symm_m = generate_full_symmops(symm_m, 1e-3)
break
#Reorient the SymmOps into mol's original frame
if not already_oriented:
new = []
for op in symm_m:
new.append(P.inverse * op * P)
return new
elif already_oriented:
return symm_m
#Handle nonlinear molecules
else:
pg = pga.get_pointgroup()
symm_m = []
for op in pg:
symm_m.append(op)
return symm_m
def test_cyclic(self):
a = PointGroupAnalyzer(H2O2)
self.assertEqual(a.sch_symbol, "C2")
self.assertEqual(len(a.get_pointgroup()), 2)
a = PointGroupAnalyzer(H2O)
self.assertEqual(a.sch_symbol, "C2v")
self.assertEqual(len(a.get_pointgroup()), 4)
a = PointGroupAnalyzer(NH3)
self.assertEqual(a.sch_symbol, "C3v")
self.assertEqual(len(a.get_pointgroup()), 6)
cs2 = Molecule.from_file(os.path.join(test_dir_mol, "Carbon_Disulfide.xyz"))
a = PointGroupAnalyzer(cs2, eigen_tolerance=0.001)
self.assertEqual(a.sch_symbol, "C2v")
def test_cyclic(self):
a = PointGroupAnalyzer(H2O2)
self.assertEqual(a.sch_symbol, "C2")
self.assertEqual(len(a.get_pointgroup()), 2)
a = PointGroupAnalyzer(H2O)
self.assertEqual(a.sch_symbol, "C2v")
self.assertEqual(len(a.get_pointgroup()), 4)
a = PointGroupAnalyzer(NH3)
self.assertEqual(a.sch_symbol, "C3v")
self.assertEqual(len(a.get_pointgroup()), 6)
cs2 = Molecule.from_file(test_dir_mol / "Carbon_Disulfide.xyz")
a = PointGroupAnalyzer(cs2, eigen_tolerance=0.001)
self.assertEqual(a.sch_symbol, "C2v")
def test_spherical(self):
a = PointGroupAnalyzer(CH4)
self.assertEqual(a.sch_symbol, "Td")
self.assertEqual(len(a.get_pointgroup()), 24)
a = PointGroupAnalyzer(PF6)
self.assertEqual(a.sch_symbol, "Oh")
self.assertEqual(len(a.get_pointgroup()), 48)
m = Molecule.from_file(os.path.join(test_dir_mol, "c60.xyz"))
a = PointGroupAnalyzer(m)
self.assertEqual(a.sch_symbol, "Ih")
cube_species = ["C", "C", "C", "C", "C", "C", "C", "C"]
cube_coords = [[0, 0, 0], [1, 0, 0], [0, 1, 0], [1, 1, 0], [0, 0, 1],
[0, 1, 1], [1, 0, 1], [1, 1, 1]]
m = Molecule(cube_species, cube_coords)
a = PointGroupAnalyzer(m, 0.1)
self.assertEqual(a.sch_symbol, "Oh")
def symmetry_information(self):
"""
Returns symmetry information of the molecule as for example its point group
:return info: a dictionary with symmetry informations
"""
mol = mg.Molecule(self.atoms[:, 3], self.atoms[:, :3])
analyzer = PointGroupAnalyzer(mol)
info = {'point group': analyzer.get_pointgroup()}
return info
def test_asym_top(self):
coords = [[0.000000, 0.000000, 0.000000],
[0.000000, 0.000000, 1.08],
[1.026719, 0.000000, -0.363000],
[-0.513360, -0.889165, -0.363000],
[-0.513360, 0.889165, -0.363000]]
mol = Molecule(["C", "H", "F", "Br", "Cl"], coords)
a = PointGroupAnalyzer(mol)
self.assertEqual(a.sch_symbol, "C1")
self.assertEqual(len(a.get_pointgroup()), 1)
coords = [[0.000000, 0.000000, 1.08],
[1.026719, 0.000000, -0.363000],
[-0.513360, -0.889165, -0.363000],
[-0.513360, 0.889165, -0.363000]]
cs_mol = Molecule(["H", "F", "Cl", "Cl"], coords)
a = PointGroupAnalyzer(cs_mol)
self.assertEqual(a.sch_symbol, "Cs")
self.assertEqual(len(a.get_pointgroup()), 2)
a = PointGroupAnalyzer(C2H2F2Br2)
self.assertEqual(a.sch_symbol, "Ci")
self.assertEqual(len(a.get_pointgroup()), 2)
def structure_symmetry():
structs, fnames = read_structures()
multi_structs(structs, fnames)
for struct, fname in zip(structs, fnames):
if isinstance(struct, Structure):
sa = SpacegroupAnalyzer(struct)
print("{:<20} : {}".format('File Name', fname))
print("{:<20} : {:<15}".format('Structure Type', 'periodicity'))
print("{:<20} : {:<15}".format('Lattice Type',
sa.get_lattice_type()))
print("{:<20} : {:<15d}".format('Space Group ID',
sa.get_space_group_number()))
print("{:<20} : {:<15}".format('International Symbol',
sa.get_space_group_symbol()))
print("{:<20} : {:15}".format('Hall Symbol', sa.get_hall()))
sepline()
if isinstance(struct, Molecule):
print("{:<20} : {}".format('File Name', fname))
pga = PointGroupAnalyzer(struct)
print("{:<20} : {:<15}".format('Structure Type',
'non-periodicity'))
print("{:<20} : {:<15}".format('International Symbol',
str(pga.get_pointgroup())))
return True
def get_symmetry(mol, already_oriented=False):
"""
Return a molecule's point symmetry.
Note: for linear molecules, infinitessimal rotations are treated as 6-fold
rotations, which works for 3d and 2d point groups.
Args:
mol: a Molecule object
already_oriented: whether or not the principle axes of mol are already
reoriented. Can save time if True, but is not required.
Returns:
a list of SymmOp objects which leave the molecule unchanged when applied
"""
# For single atoms, we cannot represent the point group using a list of operations
if len(mol) == 1:
return []
pga = PointGroupAnalyzer(mol)
# Handle linear molecules
if "*" in pga.sch_symbol:
if not already_oriented:
# Reorient the molecule
oriented_mol, P = reoriented_molecule(mol)
pga = PointGroupAnalyzer(oriented_mol)
pg = pga.get_pointgroup()
symm_m = []
for op in pg:
symm_m.append(op)
# Add 12-fold and reflections in place of ininitesimal rotation
for axis in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]:
# op = SymmOp.from_rotation_and_translation(aa2matrix(axis, np.pi/6), [0,0,0])
m1 = Rotation.from_rotvec(np.pi / 6 * axis).as_matrix()
op = SymmOp.from_rotation_and_translation(m1, [0, 0, 0])
if pga.is_valid_op(op):
symm_m.append(op)
# Any molecule with infinitesimal symmetry is linear;
# Thus, it possess mirror symmetry for any axis perpendicular
# To the rotational axis. pymatgen does not add this symmetry
# for all linear molecules - for example, hydrogen
if axis == [1, 0, 0]:
symm_m.append(SymmOp.from_xyz_string("x,-y,z"))
symm_m.append(SymmOp.from_xyz_string("x,y,-z"))
#r = SymmOp.from_xyz_string("-x,y,-z")
elif axis == [0, 1, 0]:
symm_m.append(SymmOp.from_xyz_string("-x,y,z"))
symm_m.append(SymmOp.from_xyz_string("x,y,-z"))
#r = SymmOp.from_xyz_string("-x,-y,z")
elif axis == [0, 0, 1]:
symm_m.append(SymmOp.from_xyz_string("-x,y,z"))
symm_m.append(SymmOp.from_xyz_string("x,-y,z"))
#r = SymmOp.from_xyz_string("x,-y,-z")
# Generate a full list of SymmOps for the molecule's pointgroup
symm_m = generate_full_symmops(symm_m, 1e-3)
break
# Reorient the SymmOps into mol's original frame
if not already_oriented:
new = []
for op in symm_m:
new.append(P.inverse * op * P)
return new
elif already_oriented:
return symm_m
# Handle nonlinear molecules
else:
pg = pga.get_pointgroup()
symm_m = []
for op in pg:
symm_m.append(op)
return symm_m
from pymatgen.symmetry.analyzer import PointGroupAnalyzer
from pymatgen.core.structure import Molecule
for i, g in enumerate(geo):
mol = Molecule(atomic_nums, g)
pga = PointGroupAnalyzer(mol)
if str(pga.get_pointgroup()) != "C1":
print(i)
already_oriented=already_oriented) is True:
allowed.append(o)
#Return the array of allowed orientations. If there are none, return False
if allowed == []:
return False
else:
return allowed
#Test Functionality
if __name__ == "__main__":
#---------------------------------------------------
#Test cases: water, methane, and c60 via pymatgen
h2o = Molecule.from_file('xyz/water.xyz')
pga_h2o = PointGroupAnalyzer(h2o)
pg_h2o = pga_h2o.get_pointgroup()
c60 = Molecule.from_file('xyz/C60-0.xyz')
pga_c60 = PointGroupAnalyzer(c60)
pg_c60 = pga_c60.get_pointgroup()
h2 = Molecule.from_file('xyz/hydrogen.xyz')
pga_h2 = PointGroupAnalyzer(h2)
pg_h2 = pga_h2.get_pointgroup()
ch4 = Molecule.from_file('xyz/methane.xyz')
pga_ch4 = PointGroupAnalyzer(ch4)
pg_ch4 = pga_ch4.get_pointgroup()
rand_mol = Molecule.from_file('xyz/random.xyz')
pga_rand_mol = PointGroupAnalyzer(rand_mol)
pg_rand_mol = pga_rand_mol.get_pointgroup()
#Testing water
mol = deepcopy(c60)
def _get_SiteEnvironments(struct: PymatgenStructure,
cutoff: float,
PBC: List[bool],
get_permutations: bool = True,
eigen_tol: float = 1e-5) -> List[Dict[str, Any]]:
"""
Used to extract information about both primitive cells and data points.
Extract local environments from Structure object by calculating neighbors
based on gaussian distance. For primitive cell, Different permutations of the
neighbors are calculated and will be later will mapped for data point in the
_SiteEnvironment.get_mapping() function.
site types ,
Parameters
----------
struct: PymatgenStructure
Pymatgen Structure object of the primitive cell used for calculating
neighbors from lattice transformations.It also requires site_properties
attribute with "Sitetypes"(Active or spectator site).
cutoff : float
cutoff distance in angstrom for collecting local
environment.
pbc : np.ndarray
Periodic boundary condition
get_permutations : bool (default True)
Whether to find permuted neighbor list or not.
eigen_tol : float (default 1e-5)
Tolerance for eigenanalysis of point group analysis in
pymatgen.
Returns
------
site_envs : List[Dict[str, Any]]
list of local_env class
"""
try:
from pymatgen import Molecule
from pymatgen.symmetry.analyzer import PointGroupAnalyzer
except:
raise ImportError("This class requires pymatgen to be installed.")
pbc = np.array(PBC)
structure = struct
neighbors = structure.get_all_neighbors(cutoff, include_index=True)
symbols = structure.species
site_idxs = [
i for i, sitetype in enumerate(structure.site_properties['SiteTypes'])
if sitetype == 'A1'
]
site_sym_map = {}
sym_site_map = {}
for i, new_ele in enumerate(structure.species):
sym_site_map[new_ele] = structure.site_properties['SiteTypes'][i]
site_sym_map[structure.site_properties['SiteTypes'][i]] = new_ele
site_envs = []
for site_idx in site_idxs:
local_env_sym = [symbols[site_idx]]
local_env_xyz = [structure[site_idx].coords]
local_env_dist = [0.0]
local_env_sitemap = [site_idx]
for n in neighbors[site_idx]:
# if PBC condition is fulfilled..
c = np.around(n[0].frac_coords, 10)
withinPBC = np.logical_and(0 <= c, c < 1)
if np.all(withinPBC[~pbc]):
local_env_xyz.append(n[0].coords)
local_env_sym.append(n[0].specie)
local_env_dist.append(n[1])
local_env_sitemap.append(n[2])
local_env_xyz = np.subtract(local_env_xyz, np.mean(local_env_xyz, 0))
perm = []
if get_permutations:
finder = PointGroupAnalyzer(
Molecule(local_env_sym, local_env_xyz), eigen_tolerance=eigen_tol)
pg = finder.get_pointgroup()
for i, op in enumerate(pg):
newpos = op.operate_multi(local_env_xyz)
perm.append(np.argmin(cdist(local_env_xyz, newpos), axis=1).tolist())
site_env = {
'pos': local_env_xyz,
'sitetypes': [sym_site_map[s] for s in local_env_sym],
'env2config': local_env_sitemap,
'permutations': perm,
'dist': local_env_dist
}
site_envs.append(site_env)
return site_envs
def _GetSiteEnvironments(cls,
coord,
cell,
SiteTypes,
cutoff,
pbc,
get_permutations=True,
eigen_tol=1e-5):
"""Extract local environments from primitive cell
Parameters
----------
coord : n x 3 list or numpy array of scaled positions. n is the number
of atom.
cell : 3 x 3 list or numpy array
SiteTypes : n list of string. String must be S or A followed by a
number. S indicates a spectator sites and A indicates a active
sites.
cutoff : float. cutoff distance in angstrom for collecting local
environment.
pbc : list of boolean. Periodic boundary condition
get_permutations : boolean. Whether to find permutatated neighbor list or not.
eigen_tol : tolerance for eigenanalysis of point group analysis in
pymatgen.
Returns
------
list of local_env : list of local_env class
"""
#%% Check error
assert isinstance(coord, (list, np.ndarray))
assert isinstance(cell, (list, np.ndarray))
assert len(coord) == len(SiteTypes)
#%% Initialize
# TODO: Technically, user doesn't even have to supply site index, because
# pymatgen can be used to automatically categorize sites..
coord = np.mod(coord, 1)
pbc = np.array(pbc)
#%% Map sites to other elements..
# TODO: Available pymatgne functions are very limited when DummySpecie is
# involved. This may be perhaps fixed in the future. Until then, we
# simply bypass this by mapping site to an element
# Find available atomic number to map site to it
availableAN = [i + 1 for i in reversed(range(0, 118))]
# Organize Symbols and record mapping
symbols = []
site_idxs = []
SiteSymMap = {} # mapping
SymSiteMap = {}
for i, SiteType in enumerate(SiteTypes):
if SiteType not in SiteSymMap:
symbol = Element.from_Z(availableAN.pop())
SiteSymMap[SiteType] = symbol
SymSiteMap[symbol] = SiteType
else:
symbol = SiteSymMap[SiteType]
symbols.append(symbol)
if 'A' in SiteType:
site_idxs.append(i)
#%% Get local environments of each site
# Find neighbors and permutations using pymatgen
lattice = Lattice(cell)
structure = Structure(lattice, symbols, coord)
neighbors = structure.get_all_neighbors(cutoff, include_index=True)
site_envs = []
for site_idx in site_idxs:
local_env_sym = [symbols[site_idx]]
local_env_xyz = [structure[site_idx].coords]
local_env_dist = [0.0]
local_env_sitemap = [site_idx]
for n in neighbors[site_idx]:
# if PBC condition is fulfilled..
c = np.around(n[0].frac_coords, 10)
withinPBC = np.logical_and(0 <= c, c < 1)
if np.all(withinPBC[~pbc]):
local_env_xyz.append(n[0].coords)
local_env_sym.append(n[0].specie)
local_env_dist.append(n[1])
local_env_sitemap.append(n[2])
local_env_xyz = np.subtract(local_env_xyz,
np.mean(local_env_xyz, 0))
perm = []
if get_permutations:
finder = PointGroupAnalyzer(Molecule(local_env_sym,
local_env_xyz),
eigen_tolerance=eigen_tol)
pg = finder.get_pointgroup()
for i, op in enumerate(pg):
newpos = op.operate_multi(local_env_xyz)
perm.append(
np.argmin(cdist(local_env_xyz, newpos),
axis=1).tolist())
site_env = {
'pos': local_env_xyz,
'sitetypes': [SymSiteMap[s] for s in local_env_sym],
'env2config': local_env_sitemap,
'permutations': perm,
'dist': local_env_dist
}
site_envs.append(site_env)
return site_envs
mo.apply_operation(op)
if orientation_in_wyckoff_position(mo, sg, index, exact_orientation=True, already_oriented=already_oriented) is True:
allowed.append(o)
#Return the array of allowed orientations. If there are none, return False
if allowed == []:
return False
else:
return allowed
#Test Functionality
if __name__ == "__main__":
#---------------------------------------------------
#Test cases: water, methane, and c60 via pymatgen
h2o = Molecule.from_file('xyz/water.xyz')
pga_h2o = PointGroupAnalyzer(h2o)
pg_h2o = pga_h2o.get_pointgroup()
#from ase.build import molecule
#Testing water
mol = get_ase_molecule("H2O")
print("Original molecule:")
print(mol)
print()
#Apply random rotation to avoid lucky results
R = aa2matrix(1,1,random=True)
R_op = SymmOp.from_rotation_and_translation(R,[0,0,0])
mol.apply_operation(R_op)
print("Rotated molecule:")
print(mol)