def test_merge(self):
pt, wp, _ = WP_merge([0.05, 0.7, 0.24], l1.get_matrix(), wp1, 0.5)
symbol = str(wp.multiplicity) + wp.letter
self.assertTrue(symbol == "4a")
pt, wp, _ = WP_merge([0.15, 0.7, 0.24], l1.get_matrix(), wp1, 0.5)
symbol = str(wp.multiplicity) + wp.letter
self.assertTrue(symbol == "8b")
def match(self):
"""
Check the two molecular graphs are isomorphic
"""
match, mapping = compare_mol_connectivity(self.ref_mol, self.molecule)
if not match:
print(self.ref_mol.to("xyz"))
print(self.molecule.to("xyz"))
import pickle
with open('wrong.pkl', "wb") as f:
pickle.dump([self.ref_mol, self.molecule], f)
return False
else:
# resort the atomic number for molecule 1
order = [mapping[i] for i in range(len(self.ref_mol))]
numbers = np.array(self.molecule.atomic_numbers)
numbers = numbers[order].tolist()
coords = self.molecule.cart_coords[order]
position = np.mean(coords, axis=0).dot(self.lattice.inv_matrix)
position -= np.floor(position)
# check if molecule is on the special wyckoff position
if len(self.pmg_struc)/len(self.molecule) < len(self.wyc):
if self.diag:
#Transform it to the conventional representation
position = np.dot(self.perm, position).T
position, wp, _ = WP_merge(position, self.lattice.matrix, self.wyc, 2.0)
#print("After Mergey:---------------")
#print(position)
#print(wp)
self.wyc = wp
self.position = position
self.molecule = Molecule(numbers, coords-np.mean(coords, axis=0))
#self.align()
return True
def read_cif(filename):
"""
read the cif, mainly for pyxtal cif output
Be cautious in using it to read other cif files
Args:
filename: path of the structure file
Return:
pyxtal structure
"""
species = []
coords = []
with open(filename, 'r') as f:
lines = f.readlines()
for i, line in enumerate(lines):
if line.startswith('_symmetry_Int_Tables_number'):
sg = int(line.split()[-1])
elif line.startswith('_cell_length_a'):
a = float(lines[i].split()[-1])
b = float(lines[i+1].split()[-1])
c = float(lines[i+2].split()[-1])
alpha = float(lines[i+3].split()[-1])
beta = float(lines[i+4].split()[-1])
gamma = float(lines[i+5].split()[-1])
elif line.startswith('_symmetry_cell_setting'):
lat_type = line.split()[-1]
elif line.startswith('_symmetry_space_group_name_H-M '):
symbol = line.split()[-1]
if eval(symbol) in ["Pn", "P21/n", "C2/n"]:
diag = True
else:
diag = False
elif line.find('_atom_site') >= 0:
s = i
while True:
s += 1
if lines[s].find('_atom_site') >= 0:
pass
elif len(lines[s].split()) <= 3:
break
else:
tmp = lines[s].split()
pos = [float(tmp[-4]), float(tmp[-3]), float(tmp[-2])]
species.append(tmp[0])
coords.append(pos)
break
wp0 = Group(sg)[0]
lattice = Lattice.from_para(a, b, c, alpha, beta, gamma, lat_type)
sites = []
for specie, coord in zip(species, coords):
pt, wp, _ = WP_merge(coord, lattice.matrix, wp0, tol=0.1)
sites.append(atom_site(wp, pt, specie, diag))
return lattice, sites
def _generate_mol_wyckoffs(self, id, numMol, pyxtal_mol, valid_ori,
mol_wyks):
"""
generates a set of wyckoff positions to accomodate a given number
of molecules
Args:
numMol: Number of ions to accomodate
pyxtal_mol: Type of species being placed on wyckoff site
mol_wyks: current wyckoff sites
Returns:
if sucess, wyckoff_sites_tmp: list of wyckoff sites for valid sites
otherwise, None
"""
numMol_added = 0
mol_sites_tmp = []
# Now we start to add the specie to the wyckoff position
sites_list = deepcopy(self.sites[id]) # the list of Wyckoff site
if sites_list is not None:
self.wyckoff_attempts = max(len(sites_list) * 2, 10)
else:
# the minimum numattempts is to put all atoms to the general WPs
min_wyckoffs = int(numMol /
len(self.group.wyckoffs_organized[0][0]))
self.wyckoff_attempts = max(2 * min_wyckoffs, 10)
for cycle in range(self.wyckoff_attempts):
# Choose a random WP for given multiplicity: 2a, 2b, 2c
if sites_list is not None:
site = sites_list[0]
else: # Selecting the merging
site = None
# NOTE: The molecular version return wyckoff indices, not ops
diff = numMol - numMol_added
wp = choose_wyckoff_molecular(self.group, diff, site, valid_ori,
self.select_high, self.dim)
if wp is not False:
# Generate a list of coords from the wyckoff position
mult = wp.multiplicity # remember the original multiplicity
pt = self.lattice.generate_point()
# merge coordinates if the atoms are close
mtol = pyxtal_mol.radius * 0.5
pt, wp, oris = WP_merge(pt, self.lattice.matrix, wp, mtol,
valid_ori)
if wp is not False:
if site is not None and mult != wp.multiplicity:
continue
if self.dim == 2 and self.thickness is not None and self.thickness < 0.1:
pt[-1] = 0.5
ms0 = self._generate_orientation(pyxtal_mol, pt, oris, wp)
if ms0 is not None:
# Check current WP against existing WP's
passed_wp_check = True
for ms1 in mol_sites_tmp + mol_wyks:
if not check_mol_sites(
ms0, ms1, tm=self.tol_matrix):
passed_wp_check = False
if passed_wp_check:
if sites_list is not None:
sites_list.pop(0)
mol_sites_tmp.append(ms0)
numMol_added += len(ms0.wp)
# We have enough molecules of the current type
if numMol_added == numMol:
return mol_sites_tmp
return None
def _generate_ion_wyckoffs(self, numIon, specie, cell_matrix, wyks):
"""
generates a set of wyckoff positions to accomodate a given number
of ions
Args:
numIon: Number of ions to accomodate
specie: Type of species being placed on wyckoff site
cell_matrix: Matrix of lattice vectors
wyks: current wyckoff sites
Returns:
Sucess:
wyckoff_sites_tmp: list of wyckoff sites for valid sites
Failue:
None
"""
numIon_added = 0
tol = self.tol_matrix.get_tol(specie, specie)
tol_matrix = self.tol_matrix
wyckoff_sites_tmp = []
# Now we start to add the specie to the wyckoff position
sites_list = deepcopy(self.sites[specie]) # the list of Wyckoff site
if sites_list is not None:
wyckoff_attempts = max(len(sites_list) * 2, 10)
else:
# the minimum numattempts is to put all atoms to the general WPs
min_wyckoffs = int(numIon /
len(self.group.wyckoffs_organized[0][0]))
wyckoff_attempts = max(2 * min_wyckoffs, 10)
cycle = 0
while cycle < wyckoff_attempts:
# Choose a random WP for given multiplicity: 2a, 2b
if sites_list is not None:
site = sites_list[0]
else: # Selecting the merging
site = None
wp = choose_wyckoff(self.group, numIon - numIon_added, site,
self.dim)
if wp is not False:
# Generate a list of coords from ops
mult = wp.multiplicity # remember the original multiplicity
pt = self.lattice.generate_point()
# Merge coordinates if the atoms are close
pt, wp, _ = WP_merge(pt, cell_matrix, wp, tol)
# For pure planar structure
if self.dim == 2 and self.thickness is not None and self.thickness < 0.1:
pt[-1] = 0.5
# If site the pre-assigned, do not accept merge
if wp is not False:
if site is not None and mult != wp.multiplicity:
cycle += 1
continue
# Use a Wyckoff_site object for the current site
new_site = atom_site(wp, pt, specie)
# Check current WP against existing WP's
passed_wp_check = True
for ws in wyckoff_sites_tmp + wyks:
if not new_site.check_with_ws2(ws, cell_matrix,
tol_matrix):
passed_wp_check = False
if passed_wp_check:
if sites_list is not None:
sites_list.pop(0)
wyckoff_sites_tmp.append(new_site)
numIon_added += new_site.multiplicity
# Check if enough atoms have been added
if numIon_added == numIon:
return wyckoff_sites_tmp
cycle += 1
self.numattempts += 1
return None
def resort(self, molecules):
from pyxtal.operations import apply_ops, find_ids
# filter out the molecular generators
lat = self.pmg_struc.lattice.matrix
inv_lat = self.pmg_struc.lattice.inv_matrix
new_lat = self.lattice.matrix
positions = np.zeros([len(molecules),3])
for i in range(len(molecules)):
positions[i, :] = np.dot(molecules[i].cart_coords.mean(axis=0), inv_lat)
ids = [] #id for the generator
mults = [] #the corresponding multiplicities
visited_ids = []
for id, pos in enumerate(positions):
if id not in visited_ids:
ids.append(id)
#print("pos", pos); print(self.wyc)
centers = apply_ops(pos, self.wyc)
tmp_ids = find_ids(centers, positions)
visited_ids.extend(tmp_ids)
mults.append(len(tmp_ids))
#print("check", id, tmp_ids)
# add position and molecule
# print("ids", ids, mults)
self.numMols = [0] * len(self.ref_mols)
self.positions = []
self.p_mols = []
self.wps = []
for i in range(len(ids)):
mol1 = molecules[ids[i]]
matched = False
for j, mol2 in enumerate(self.ref_mols):
match, mapping = compare_mol_connectivity(mol2.mol, mol1)
if match:
self.numMols[j] += mults[i]
# rearrange the order
order = [mapping[at] for at in range(len(mol1))]
xyz = mol1.cart_coords[order]
frac = np.dot(xyz, inv_lat)
xyz = np.dot(frac, new_lat)
# create p_mol
p_mol = mol2.copy()
center = p_mol.get_center(xyz)
#print(xyz-center)
p_mol.reset_positions(xyz-center)
position = np.dot(center, np.linalg.inv(new_lat))
position -= np.floor(position)
#print(position)
#print(lat)
#print(p_mol.mol.cart_coords[:10] + np.dot(position, new_lat))
# print(len(self.pmg_struc), len(self.molecule), len(self.wyc))
# check if molecule is on the special wyckoff position
if mults[i] < len(self.wyc):
#Transform it to the conventional representation
if self.diag: position = np.dot(self.perm, position).T
#print("molecule is on the special wyckoff position")
position, wp, _ = WP_merge(position, new_lat, self.wyc, 0.1)
self.wps.append(wp)
#print("After Merge:---"); print(position); print(wp)
else:
self.wps.append(self.wyc)
self.positions.append(position)
self.p_mols.append(p_mol)
matched = True
break
if not matched:
print(mol1.to('xyz'))
print(mol2.mol.to('xyz'))
raise RuntimeError("molecule cannot be matched")
