def __init__(self, struc, label="_", path='tmp', ff='reax', \
opt='conp', steps=1000, exe='gulp',\
input='gulp.in', output='gulp.log', dump=None):
if isinstance(struc, Atoms):
self.lattice = Lattice.from_matrix(struc.cell)
self.frac_coords = struc.get_scaled_positions()
self.sites = struc.get_chemical_symbols()
else:
raise NotImplementedError("only support ASE atoms object")
self.structure = struc
self.label = label
self.ff = ff
self.opt = opt
self.exe = exe
self.steps = steps
self.folder = path
if not os.path.exists(self.folder):
os.makedirs(self.folder)
self.input = self.folder + '/' + self.label + input
self.output = self.folder + '/' + self.label + output
self.dump = dump
self.iter = 0
self.energy = None
self.stress = None
self.forces = None
self.positions = None
self.optimized = False
self.cputime = 0
self.error = False
def __init__(self,
mol,
position,
orientation,
wp,
lattice=None,
diag=False):
# describe the molecule
self.molecule = mol
self.diag = diag
self.wp = wp
self.position = position # fractional coordinate of molecular center
self.orientation = orientation #pyxtal.molecule.orientation object
if isinstance(lattice, Lattice):
self.lattice = lattice
else:
self.lattice = Lattice.from_matrix(lattice)
self.PBC = self.wp.PBC
self.mol = mol.mol # A Pymatgen molecule object
self.site_props = mol.props
self.symbols = mol.symbols #[site.specie.value for site in self.mol.sites]
self.numbers = self.mol.atomic_numbers
self.tols_matrix = mol.tols_matrix
self.radius = mol.radius
if self.diag:
self.wp.diagonalize_symops()
self.position = project_point(self.position, wp[0])
def __init__(self, struc, label="_", ff='reax', \
opt='conp', steps=1000, exe='gulp',\
input='gulp.in', output='gulp.log', dump='opt.cif'):
if isinstance(struc, random_crystal):
self.lattice = struc.lattice
self.frac_coords, self.sites = struc._get_coords_and_species(
absolute=False)
elif isinstance(struc, Atoms):
self.lattice = Lattice.from_matrix(struc.cell)
self.frac_coords = struc.get_scaled_positions()
self.sites = struc.get_chemical_symbols()
self.structure = struc
self.label = label
self.ff = ff
self.opt = opt
self.exe = exe
self.steps = steps
self.input = self.label + input
self.output = self.label + output
self.dump = dump
self.iter = 0
self.energy = None
self.stress = None
self.forces = None
self.positions = None
self.optimized = False
self.cputime = 0
self.error = False
self.clean_up = False #True
def from_1D_dicts(cls, dicts):
from pyxtal.molecule import pyxtal_molecule, Orientation
mol = pyxtal_molecule(mol=dicts['smile'] + '.smi')
rdkit_mol = mol.rdkit_mol(mol.smile)
conf = rdkit_mol.GetConformer(0)
#print("try")
#print(conf.GetPositions()[:3])
#print(dicts["rotor"])
if dicts['reflect']:
mol.set_torsion_angles(conf, dicts["rotor"], False)
# print(mol.set_torsion_angles(conf, dicts["rotor"], True))
# #import sys; sys.exit()
xyz = mol.set_torsion_angles(conf, dicts["rotor"], dicts['reflect'])
mol.reset_positions(xyz)
g = dicts["number"]
index = dicts["index"]
dim = dicts["dim"]
matrix = R.from_euler('zxy', dicts["orientation"],
degrees=True).as_matrix()
orientation = Orientation(matrix)
#if dicts['reflect']:
# print('load'); print(xyz[:3])
# print("aaaaaaaaaaaaaa"); print(xyz[:3].dot(orientation.matrix.T))
# print("matrix"); print(orientation.matrix)
wp = Wyckoff_position.from_group_and_index(g, index, dim)
diag = dicts["diag"]
lattice = Lattice.from_matrix(dicts["lattice"],
ltype=dicts["lattice_type"])
position = dicts[
"center"] #np.dot(dicts["center"], lattice.inv_matrix)
return cls(mol, position, orientation, wp, lattice, diag)
def load_dict(self, dict0):
"""
load the structure from a dictionary
"""
self.group = Group(dict0["group"])
self.lattice = Lattice.from_matrix(dict0["lattice"],
ltype=self.group.lattice_type)
self.molecular = dict0["molecular"]
self.number = self.group.number
self.factor = dict0["factor"]
self.source = dict0["source"]
self.dim = dict0["dim"]
self.PBC = dict0["PBC"]
self.numIons = dict0["numIons"]
self.numMols = dict0["numMols"]
self.valid = dict0["valid"]
self.formula = dict0["formula"]
sites = []
if dict0["molecular"]:
for site in dict0["sites"]:
sites.append(mol_site.load_dict(site))
self.mol_sites = sites
else:
for site in dict0["sites"]:
sites.append(atom_site.load_dict(site))
self.atom_sites = sites
def subgroup_by_splitter(self, splitter, eps=0.05):
lat1 = np.dot(splitter.R[:3, :3].T, self.lattice.matrix)
multiples = np.linalg.det(splitter.R[:3, :3])
split_sites = []
for i, site in enumerate(self.atom_sites):
pos = site.position
for ops1, ops2 in zip(splitter.G2_orbits[i], splitter.H_orbits[i]):
pos0 = apply_ops(pos, ops1)[0]
pos0 -= np.floor(pos0)
pos0 += eps * (np.random.sample(3) - 0.5)
wp, _ = Wyckoff_position.from_symops(ops2,
group=splitter.H.number,
permutation=False)
split_sites.append(atom_site(wp, pos0, site.specie))
new_struc = deepcopy(self)
new_struc.group = splitter.H
lattice = Lattice.from_matrix(lat1, ltype=new_struc.group.lattice_type)
new_struc.lattice = lattice.mutate(degree=0.01, frozen=True)
new_struc.atom_sites = split_sites
new_struc.numIons = [
int(multiples * numIon) for numIon in self.numIons
]
new_struc.source = 'Wyckoff Split'
return new_struc
def from_pymatgen(self, structure):
"""
Load the seed structure from Pymatgen/ASE/POSCAR/CIFs
"""
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer as sga
try:
# needs to do it twice in order to get the conventional cell
s = sga(structure)
structure = s.get_refined_structure()
s = sga(structure)
sym_struc = s.get_symmetrized_structure()
number = s.get_space_group_number()
except:
print("Failed to load the Pymatgen structure")
self.valid = False
if self.valid:
d = sym_struc.composition.as_dict()
species = [key for key in d.keys()]
numIons = []
for ele in species:
numIons.append(int(d[ele]))
self.numIons = numIons
self.species = species
self.group = Group(number)
atom_sites = []
for i, site in enumerate(sym_struc.equivalent_sites):
pos = site[0].frac_coords
wp = Wyckoff_position.from_group_and_index(
number, sym_struc.wyckoff_symbols[i])
specie = site[0].specie.number
atom_sites.append(atom_site(wp, pos, specie))
self.atom_sites = atom_sites
self.lattice = Lattice.from_matrix(sym_struc.lattice.matrix,
ltype=self.group.lattice_type)
def make_supergroup(self, solutions, once=False, show_detail=True):
"""
create supergroup structures based on the list of solutions
Args:
solutions: list of tuples (splitter, mapping, disp)
show_detail (bool): print out the detail
Returns:
list of pyxtal structures
"""
G_strucs = []
if len(solutions) > 0:
if once:
disps = np.array([sol[-1] for sol in solutions])
ID = np.argmin(disps)
solutions = [solutions[ID]]
for solution in solutions:
(sp, mapping, disp, mae) = solution
lat1 = np.dot(np.linalg.inv(sp.R[:3,:3]).T, self.struc.lattice.matrix)
lattice = Lattice.from_matrix(lat1, ltype=sp.G.lattice_type)
details = self.symmetrize(sp, mapping, disp)
coords_G1, coords_G2, coords_H1, elements = details
G_struc = self.struc.copy()
G_struc.group = sp.G
G_sites = []
for i, wp in enumerate(sp.wp1_lists):
pos = coords_G1[i]
pos -= np.floor(pos)
pos1 = sym.search_matched_position(sp.G, wp, pos)
if pos1 is not None:
site = atom_site(wp, pos1, sp.elements[i])
G_sites.append(site)
else:
print(">>>>>>>>>>>>>>")
print(self.struc.group.number)
print(pos)
print(wp)
print(">>>>>>>>>>>>>>")
raise RuntimeError("cannot assign the right wp")
G_struc.atom_sites = G_sites
G_struc.source = 'supergroup {:6.3f}'.format(mae)
G_struc.lattice = lattice
G_struc.numIons *= round(np.abs(np.linalg.det(sp.R[:3,:3])))
G_struc._get_formula()
G_struc.disp = mae
if new_structure(G_struc, G_strucs):
G_strucs.append(G_struc)
if show_detail:
G = sp.G.number
self.print_detail(G, coords_H1, coords_G2, elements, disp)
print(G_struc)
return G_strucs
def check_lattice(G, trans, struc, tol=1.0, a_tol=10):
"""
check if the lattice mismatch is big
used to save some computational cost
"""
matrix = np.dot(trans.T, struc.lattice.get_matrix())
l1 = Lattice.from_matrix(matrix)
l2 = Lattice.from_matrix(matrix, ltype=G.lattice_type)
(a1,b1,c1,alpha1,beta1,gamma1)=l1.get_para(degree=True)
(a2,b2,c2,alpha2,beta2,gamma2)=l2.get_para(degree=True)
abc_diff = np.abs(np.array([a2-a1, b2-b1, c2-c1])).max()
ang_diff = np.abs(np.array([alpha2-alpha1, beta2-beta1, gamma2-gamma1])).max()
#print(l1, l2)
if abc_diff > tol or ang_diff > a_tol:
return False
else:
return True
def __init__(self, struc, ref_mols, tol=0.2, relax_h=False):
"""
extract the mol_site information from the give cif file
and reference molecule
Args:
struc: cif/poscar file or a Pymatgen Structure object
ref_mols: a list of reference molecule (xyz file or Pyxtal molecule)
tol: scale factor for covalent bond distance
relax_h: whether or not relax the position for hydrogen atoms in structure
"""
for ref_mol in ref_mols:
if isinstance(ref_mol, str):
ref_mol = pyxtal_molecule(ref_mol)
elif isinstance(ref_mol, pyxtal_molecule):
ref_mol = ref_mol
else:
print(type(ref_mol))
raise NameError("reference molecule cannot be defined")
if isinstance(struc, str):
pmg_struc = Structure.from_file(struc)
elif isinstance(struc, Structure):
pmg_struc = struc
else:
print(type(struc))
raise NameError("input structure cannot be intepretted")
self.ref_mols = ref_mols
self.tol = tol
self.diag = False
self.relax_h = relax_h
sym_struc, number = get_symmetrized_pmg(pmg_struc)
group = Group(number)
self.group = group
self.wyc = group[0]
self.perm = [0,1,2]
molecules = search_molecules_in_crystal(sym_struc, self.tol)
if self.relax_h: molecules = self.addh(molecules)
self.pmg_struc = sym_struc
self.lattice = Lattice.from_matrix(sym_struc.lattice.matrix, ltype=group.lattice_type)
self.resort(molecules)
self.numMols = [len(self.wyc)]
def make_supergroup(self, solutions, show_detail=True):
"""
create supergroup structures based on the list of solutions
Args:
solutions: list of tuples (splitter, mapping, disp)
Returns:
list of pyxtal structures
"""
G_strucs = []
for solution in solutions:
(sp, mapping, disp, mae) = solution
G = sp.G.number
#print(disp)
details = self.symmetrize(sp, mapping, disp)
coords_G1, coords_G2, coords_H1, elements, mults = details
G_struc = self.struc.copy()
G_struc.group = sp.G
G_sites = []
for i, wp in enumerate(sp.wp1_lists):
site = atom_site(wp, coords_G1[i], sp.elements[i])
G_sites.append(site)
G_struc.atom_sites = G_sites
G_struc.source = 'supergroup {:6.3f}'.format(mae)
lat1 = np.dot(sp.inv_R[:3, :3].T, self.struc.lattice.matrix)
lattice = Lattice.from_matrix(lat1, ltype=sp.G.lattice_type)
#lattice.reset_matrix() #make it has a regular shape
#G_struc.lattice = self.struc.lattice.supergroup(sp.G.lattice_type)
G_struc.lattice = lattice
G_struc.numIons *= round(np.abs(np.linalg.det(sp.R[:3, :3])))
G_struc._get_formula()
if new_structure(G_struc, G_strucs):
G_strucs.append(G_struc)
if show_detail:
details = self.symmetrize(sp, mapping, disp)
_, coords_G2, coords_H1, elements, mults = details
self.print_detail(G, coords_H1, coords_G2, elements, mults,
disp)
print(G_struc)
#print(sp.R)
return G_strucs
def load_dict(cls, dicts):
"""
load the sites from a dictionary
"""
from pyxtal.molecule import pyxtal_molecule, Orientation
g = dicts["number"]
index = dicts["index"]
dim = dicts["dim"]
mol = pyxtal_molecule.load_dict(dicts["molecule"])
position = dicts["position"]
orientation = Orientation.load_dict(dicts['orientation'])
wp = Wyckoff_position.from_group_and_index(g, index, dim)
diag = dicts["diag"]
lattice = Lattice.from_matrix(dicts["lattice"])
return cls(mol, position, orientation, wp, lattice, diag)
def _from_pymatgen(self, struc, tol=1e-3, a_tol=5.0):
"""
Load structure from Pymatgen
should not be used directly
"""
from pyxtal.util import get_symmetrized_pmg
#import pymatgen.analysis.structure_matcher as sm
self.valid = True
try:
sym_struc, number = get_symmetrized_pmg(struc, tol, a_tol)
#print(sym_struc)
#import sys; sys.exit()
except TypeError:
print("Failed to load the Pymatgen structure")
# print(struc)
# self.valid = False
if self.valid:
d = sym_struc.composition.as_dict()
species = [key for key in d.keys()]
numIons = []
for ele in species:
numIons.append(int(d[ele]))
self.numIons = numIons
self.species = species
self.group = Group(number)
matrix, ltype = sym_struc.lattice.matrix, self.group.lattice_type
self.lattice = Lattice.from_matrix(matrix, ltype=ltype)
atom_sites = []
for i, site in enumerate(sym_struc.equivalent_sites):
pos = site[0].frac_coords
wp = Wyckoff_position.from_group_and_index(number, sym_struc.wyckoff_symbols[i])
specie = site[0].specie.number
pos1 = search_matched_position(self.group, wp, pos)
if pos1 is not None:
atom_sites.append(atom_site(wp, pos1, specie))
else:
break
if len(atom_sites) != len(sym_struc.equivalent_sites):
raise RuntimeError("Cannot extract the right mapping from spglib")
else:
self.atom_sites = atom_sites
def _from_pymatgen(self, struc, tol=1e-3):
"""
Load structure from Pymatgen
should not be used directly
"""
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer as sga
from pyxtal.util import symmetrize
#import pymatgen.analysis.structure_matcher as sm
self.valid = True
try:
# needs to do it twice in order to get the conventional cell
pmg = symmetrize(struc, tol)
s = sga(pmg, symprec=tol)
sym_struc = s.get_symmetrized_structure()
number = s.get_space_group_number()
#print(sym_struc)
except:
print("Failed to load the Pymatgen structure")
self.valid = False
if self.valid:
d = sym_struc.composition.as_dict()
species = [key for key in d.keys()]
numIons = []
for ele in species:
numIons.append(int(d[ele]))
self.numIons = numIons
self.species = species
self.group = Group(number)
atom_sites = []
for i, site in enumerate(sym_struc.equivalent_sites):
pos = site[0].frac_coords
wp = Wyckoff_position.from_group_and_index(
number, sym_struc.wyckoff_symbols[i])
specie = site[0].specie.number
atom_sites.append(atom_site(wp, pos, specie, search=True))
self.atom_sites = atom_sites
matrix, ltype = sym_struc.lattice.matrix, self.group.lattice_type
self.lattice = Lattice.from_matrix(matrix, ltype=ltype)
def _get_alternative(self, wyc_set, index):
"""
get alternative structure representations
Args:
tran: affine matrix
index: the list of transformed wps
Returns:
a new pyxtal structure after transformation
"""
new_struc = self.copy()
# xyz_string like 'x+1/4,y+1/4,z+1/4'
xyz_string = wyc_set['Coset Representative'][index]
op = get_inverse(SymmOp.from_xyz_string(xyz_string))
#op = SymmOp.from_xyz_string(xyz_string)
ids = []
for i, site in enumerate(new_struc.atom_sites):
id = len(self.group) - site.wp.index - 1
letter = wyc_set['Transformed WP'][index].split()[id]
ids.append(letters.index(letter))
wp = Wyckoff_position.from_group_and_index(self.group.number, letter)
pos = op.operate(site.position)
pos1 = search_matched_position(self.group, wp, pos)
if pos1 is not None:
new_struc.atom_sites[i] = atom_site(wp, pos1, site.specie)
else:
print(pos)
print(wp)
raise RuntimeError("Cannot find the right pos")
# switch lattice
R = op.affine_matrix[:3,:3] #rotation
matrix = np.dot(R, self.lattice.matrix)
new_struc.lattice = Lattice.from_matrix(matrix, ltype=self.group.lattice_type)
new_struc.source = "Alt. Wyckoff Set: " + xyz_string
return new_struc, ids
def read(self):
with open(self.output, 'r') as f:
lines = f.readlines()
try:
for i, line in enumerate(lines):
if self.pstress is None or self.pstress == 0:
m = re.match(r'\s*Total lattice energy\s*=\s*(\S+)\s*eV',
line)
else:
m = re.match(r'\s*Total lattice enthalpy\s*=\s*(\S+)\s*eV',
line)
#print(line.find('Final asymmetric unit coord'), line)
if m:
self.energy = float(m.group(1))
self.energy_per_atom = self.energy / len(self.frac_coords)
elif line.find('Job Finished') != -1:
self.optimized = True
elif line.find('Total CPU time') != -1:
self.cputime = float(line.split()[-1])
elif line.find('Final stress tensor components') != -1:
stress = np.zeros([6])
for j in range(3):
var = lines[i + j + 3].split()[1]
stress[j] = float(var)
var = lines[i + j + 3].split()[3]
stress[j + 3] = float(var)
self.stress = stress
# Forces, QZ copied from https://gitlab.com/ase/ase/-/blob/master/ase/calculators/gulp.py
elif line.find('Final internal derivatives') != -1:
s = i + 5
forces = []
while (True):
s = s + 1
if lines[s].find("------------") != -1:
break
g = lines[s].split()[3:6]
for t in range(3 - len(g)):
g.append(' ')
for j in range(2):
min_index = [
i + 1 for i, e in enumerate(g[j][1:])
if e == '-'
]
if j == 0 and len(min_index) != 0:
if len(min_index) == 1:
g[2] = g[1]
g[1] = g[0][min_index[0]:]
g[0] = g[0][:min_index[0]]
else:
g[2] = g[0][min_index[1]:]
g[1] = g[0][min_index[0]:min_index[1]]
g[0] = g[0][:min_index[0]]
break
if j == 1 and len(min_index) != 0:
g[2] = g[1][min_index[0]:]
g[1] = g[1][:min_index[0]]
G = [-float(x) * eV / Ang for x in g]
forces.append(G)
forces = np.array(forces)
self.forces = forces
elif line.find(' Cycle: ') != -1:
self.iter = int(line.split()[1])
elif line.find('Final fractional coordinates of atoms') != -1:
s = i + 5
positions = []
species = []
while True:
s = s + 1
if lines[s].find("------------") != -1:
break
xyz = lines[s].split()[3:6]
XYZ = [float(x) for x in xyz]
positions.append(XYZ)
species.append(lines[s].split()[1])
#if len(species) != len(self.sites):
# print("Warning", len(species), len(self.sites))
self.frac_coords = np.array(positions)
elif line.find('Final Cartesian lattice vectors') != -1:
lattice_vectors = np.zeros((3, 3))
s = i + 2
for j in range(s, s + 3):
temp = lines[j].split()
for k in range(3):
lattice_vectors[j - s][k] = float(temp[k])
self.lattice = Lattice.from_matrix(lattice_vectors)
if np.isnan(self.energy):
self.error = True
self.energy = None
print("GULP calculation is wrong, reading------")
except:
self.error = True
self.energy = None
print("GULP calculation is wrong")
def subgroup_by_splitter(self, splitter, eps=0.05):
"""
transform the crystal to subgroup symmetry from a splitter object
"""
lat1 = np.dot(splitter.R[:3, :3].T, self.lattice.matrix)
multiples = np.linalg.det(splitter.R[:3, :3])
new_struc = deepcopy(self)
new_struc.group = splitter.H
lattice = Lattice.from_matrix(lat1, ltype=new_struc.group.lattice_type)
lattice = lattice.mutate(degree=eps, frozen=True)
h = splitter.H.number
split_sites = []
if self.molecular:
# below only works when the cell does not change
for i, site in enumerate(self.mol_sites):
pos = site.position
mol = site.molecule
ori = site.orientation
coord0 = mol.mol.cart_coords.dot(ori.matrix.T)
wp1 = site.wp
ori.reset_matrix(np.eye(3))
for ops1, ops2 in zip(splitter.G2_orbits[i],
splitter.H_orbits[i]):
#reset molecule
coord1 = np.dot(coord0, ops1[0].affine_matrix[:3, :3].T)
_mol = mol.copy()
_mol.reset_positions(coord1)
pos0 = apply_ops(pos, ops1)[0]
pos0 -= np.floor(pos0)
pos0 += eps * (np.random.sample(3) - 0.5)
wp, _ = Wyckoff_position.from_symops(ops2,
h,
permutation=False)
split_sites.append(mol_site(_mol, pos0, ori, wp, lattice))
new_struc.mol_sites = split_sites
new_struc.numMols = [
int(multiples * numMol) for numMol in self.numMols
]
else:
for i, site in enumerate(self.atom_sites):
pos = site.position
for ops1, ops2 in zip(splitter.G2_orbits[i],
splitter.H_orbits[i]):
pos0 = apply_ops(pos, ops1)[0]
pos0 -= np.floor(pos0)
pos0 += eps * (np.random.sample(3) - 0.5)
wp, _ = Wyckoff_position.from_symops(ops2,
h,
permutation=False)
split_sites.append(atom_site(wp, pos0, site.specie))
new_struc.atom_sites = split_sites
new_struc.numIons = [
int(multiples * numIon) for numIon in self.numIons
]
new_struc.lattice = lattice
new_struc.source = 'Wyckoff Split'
return new_struc
def __init__(self, struc, ref_mol=None, tol=0.2, relax_h=False):
"""
extract the mol_site information from the give cif file
and reference molecule
Args:
struc: cif/poscar file or a Pymatgen Structure object
ref_mol: xyz file or a reference Pymatgen molecule object
tol: scale factor for covalent bond distance
relax_h: whether or not relax the position for hydrogen atoms in structure
"""
if isinstance(ref_mol, str):
ref_mol = Molecule.from_file(ref_mol)
elif isinstance(ref_mol, Molecule):
ref_mol = ref_mol
else:
print(type(ref_mol))
raise NameError("reference molecule cannot be defined")
if isinstance(struc, str):
pmg_struc = Structure.from_file(struc)
elif isinstance(struc, Structure):
pmg_struc = struc
else:
print(type(struc))
raise NameError("input structure cannot be intepretted")
self.props = ref_mol.site_properties
self.ref_mol = ref_mol.get_centered_molecule()
self.tol = tol
self.diag = False
self.relax_h = relax_h
sga = SpacegroupAnalyzer(pmg_struc)
ops = sga.get_space_group_operations()
self.wyc, perm = Wyckoff_position.from_symops(
ops, sga.get_space_group_number())
if self.wyc is not None:
self.group = Group(self.wyc.number)
if isinstance(perm, list):
if perm != [0, 1, 2]:
lattice = Lattice.from_matrix(pmg_struc.lattice.matrix,
self.group.lattice_type)
latt = lattice.swap_axis(ids=perm,
random=False).get_matrix()
coor = pmg_struc.frac_coords[:, perm]
pmg_struc = Structure(latt, pmg_struc.atomic_numbers, coor)
else:
self.diag = True
self.perm = perm
coords, numbers = search_molecule_in_crystal(pmg_struc, self.tol)
#coords -= np.mean(coords, axis=0)
if self.relax_h:
self.molecule = self.addh(Molecule(numbers, coords))
else:
self.molecule = Molecule(numbers, coords)
self.pmg_struc = pmg_struc
self.lattice = Lattice.from_matrix(pmg_struc.lattice.matrix,
self.group.lattice_type)
else:
raise ValueError(
"Cannot find the space group matching the symmetry operation")
def _subgroup_by_splitter(self, splitter, eps=0.05, mut_lat=True):
"""
transform the crystal to subgroup symmetry from a splitter object
Args:
splitter: wyckoff splitter object
eps (float): maximum atomic displacement in Angstrom
mut_lat (bool): whether or not mutate the lattice
"""
lat1 = np.dot(splitter.R[:3,:3].T, self.lattice.matrix)
multiples = np.linalg.det(splitter.R[:3,:3])
new_struc = self.copy()
new_struc.group = splitter.H
lattice = Lattice.from_matrix(lat1, ltype=new_struc.group.lattice_type)
if mut_lat:
lattice=lattice.mutate(degree=eps, frozen=True)
h = splitter.H.number
split_sites = []
if self.molecular:
# below only works when the cell does not change
for i, site in enumerate(self.mol_sites):
pos = site.position
mol = site.molecule
ori = site.orientation
coord0 = mol.mol.cart_coords.dot(ori.matrix.T)
coord0 = np.dot(coord0, splitter.R[:3,:3])
wp1 = site.wp
ori.reset_matrix(np.eye(3))
id = 0
for ops1, ops2 in zip(splitter.G2_orbits[i], splitter.H_orbits[i]):
#reset molecule
rot = wp1.generators_m[id].affine_matrix[:3,:3].T
coord1 = np.dot(coord0, rot)
_mol = mol.copy()
_mol.reset_positions(coord1)
pos0 = apply_ops(pos, ops1)[0]
pos0 -= np.floor(pos0)
dis = (np.random.sample(3) - 0.5).dot(self.lattice.matrix)
dis /= np.linalg.norm(dis)
pos0 += eps*dis*(np.random.random()-0.5)
wp, _ = Wyckoff_position.from_symops(ops2, h, permutation=False)
if h in [7, 14] and self.group.number == 31:
diag = True
else:
diag = self.diag
split_sites.append(mol_site(_mol, pos0, ori, wp, lattice, diag))
id += wp.multiplicity
new_struc.mol_sites = split_sites
new_struc.numMols = [int(multiples*numMol) for numMol in self.numMols]
else:
for i, site in enumerate(self.atom_sites):
pos = site.position
for ops1, ops2 in zip(splitter.G2_orbits[i], splitter.H_orbits[i]):
pos0 = apply_ops(pos, ops1)[0]
pos0 -= np.floor(pos0)
dis = (np.random.sample(3) - 0.5).dot(self.lattice.matrix)
dis /= np.linalg.norm(dis)
pos0 += np.dot(eps*dis*(np.random.random()-0.5), self.lattice.inv_matrix)
wp, _ = Wyckoff_position.from_symops(ops2, h, permutation=False)
split_sites.append(atom_site(wp, pos0, site.specie))
new_struc.atom_sites = split_sites
new_struc.numIons = [int(multiples*numIon) for numIon in self.numIons]
new_struc.lattice = lattice
new_struc.source = 'subgroup'
return new_struc
import numpy as np
from pkg_resources import resource_filename
from pymatgen.core.structure import Molecule
import pymatgen.analysis.structure_matcher as sm
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.core.operations import SymmOp
from pyxtal import pyxtal
from pyxtal.lattice import Lattice
from pyxtal.symmetry import Group, Wyckoff_position, get_wyckoffs
from pyxtal.wyckoff_site import WP_merge
from pyxtal.XRD import Similarity
from pyxtal.operations import get_inverse
cif_path = resource_filename("pyxtal", "database/cifs/")
l0 = Lattice.from_matrix([[4.08, 0, 0], [0, 9.13, 0], [0, 0, 5.50]])
l1 = Lattice.from_matrix([[4.08, 0, 0], [0, 9.13, 0], [0, 0, 5.50]])
l2 = Lattice.from_para(4.08, 9.13, 5.50, 90, 90, 90)
l3 = Lattice.from_para(4.08, 7.13, 5.50, 90, 38, 90, ltype="monoclinic")
wp1 = Wyckoff_position.from_group_and_index(36, 0)
wp2 = Wyckoff_position.from_group_and_index(36, "4a")
class TestGroup(unittest.TestCase):
def test_list_wyckoff_combinations(self):
g = Group(64)
a1, _ = g.list_wyckoff_combinations([4, 2])
self.assertTrue(a1 is None)
a2, _ = g.list_wyckoff_combinations([4, 8], quick=False)
self.assertTrue(len(a2) == 8)
