def _get_structure(self, data, primitive, substitution_dictionary=None):
"""
Generate structure from part of the cif.
"""
# Symbols often representing
#common representations for elements/water in cif files
special_symbols = {
"D": "D",
"Hw": "H",
"Ow": "O",
"Wat": "O",
"wat": "O"
}
elements = [el.symbol for el in Element]
lattice = self.get_lattice(data)
self.symmetry_operations = self.get_symops(data)
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
def parse_symbol(sym):
if substitution_dictionary:
return substitution_dictionary.get(sym)
else:
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
return m[0]
return ""
for i in range(len(data["_atom_site_label"])):
symbol = parse_symbol(data["_atom_site_label"][i])
if symbol:
if symbol not in elements and symbol not in special_symbols:
symbol = symbol[:2]
else:
continue
# make sure symbol was properly parsed from _atom_site_label
# otherwise get it from _atom_site_type_symbol
try:
if symbol in special_symbols:
get_el_sp(special_symbols.get(symbol))
else:
Element(symbol)
except (KeyError, ValueError):
# sometimes the site doesn't have the type_symbol.
# we then hope the type_symbol can be parsed from the label
if "_atom_site_type_symbol" in data.data.keys():
symbol = data["_atom_site_type_symbol"][i]
if oxi_states is not None:
if symbol in special_symbols:
el = get_el_sp(
special_symbols.get(symbol) + str(oxi_states[symbol]))
else:
el = Specie(symbol, oxi_states.get(symbol, 0))
else:
el = get_el_sp(special_symbols.get(symbol) if \
symbol in special_symbols else symbol)
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
if coord not in coord_to_species:
coord_to_species[coord] = {el: occu}
else:
coord_to_species[coord][el] = occu
coord_to_species = {
k: Composition(v)
for k, v in coord_to_species.items()
}
allspecies = []
allcoords = []
if coord_to_species.items():
for species, group in groupby(sorted(list(
coord_to_species.items()),
key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
coords = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
#rescale occupancies if necessary
for species in allspecies:
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
for key, value in six.iteritems(species):
species[key] = value / totaloccu
if allspecies and len(allspecies) == len(allcoords):
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
def _get_structure(self, data, primitive, substitution_dictionary=None):
"""
Generate structure from part of the cif.
"""
# Symbols often representing
# common representations for elements/water in cif files
special_symbols = {"D": "D", "Hw": "H", "Ow": "O", "Wat": "O",
"wat": "O"}
elements = [el.symbol for el in Element]
lattice = self.get_lattice(data)
self.symmetry_operations = self.get_symops(data)
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
def parse_symbol(sym):
if substitution_dictionary:
return substitution_dictionary.get(sym)
elif sym in ['OH', 'OH2']:
warnings.warn("Symbol '{}' not recognized".format(sym))
return ""
else:
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
return m[0]
return ""
def get_matching_coord(coord):
for op in self.symmetry_operations:
c = op.operate(coord)
for k in coord_to_species.keys():
if np.allclose(pbc_diff(c, k), (0, 0, 0),
atol=self._site_tolerance):
return tuple(k)
return False
############################################################
"""
This part of the code deals with handling formats of data as found in CIF files extracted from the
Springer Materials/Pauling File databases, and that are different from standard ICSD formats.
"""
# Check to see if "_atom_site_type_symbol" exists, as some test CIFs do not contain this key.
if "_atom_site_type_symbol" in data.data.keys():
# Keep a track of which data row needs to be removed.
# Example of a row: Nb,Zr '0.8Nb + 0.2Zr' .2a .m-3m 0 0 0 1 14 'rhombic dodecahedron, Nb<sub>14</sub>'
# Without this code, the above row in a structure would be parsed as an ordered site with only Nb (since
# CifParser would try to parse the first two characters of the label "Nb,Zr") and occupancy=1.
# However, this site is meant to be a disordered site with 0.8 of Nb and 0.2 of Zr.
idxs_to_remove = []
for idx, el_row in enumerate(data["_atom_site_label"]):
# CIF files from the Springer Materials/Pauling File have switched the label and symbol. Thus, in the
# above shown example row, '0.8Nb + 0.2Zr' is the symbol. Below, we split the strings on ' + ' to
# check if the length (or number of elements) in the label and symbol are equal.
if len(data["_atom_site_type_symbol"][idx].split(' + ')) > \
len(data["_atom_site_label"][idx].split(' + ')):
# Dictionary to hold extracted elements and occupancies
els_occu = {}
# parse symbol to get element names and occupancy and store in "els_occu"
symbol_str = data["_atom_site_type_symbol"][idx]
symbol_str_lst = symbol_str.split(' + ')
for elocc_idx in range(len(symbol_str_lst)):
# Remove any bracketed items in the string
symbol_str_lst[elocc_idx] = re.sub('\([0-9]*\)', '', symbol_str_lst[elocc_idx].strip())
# Extract element name and its occupancy from the string, and store it as a
# key-value pair in "els_occ".
els_occu[str(re.findall('\D+', symbol_str_lst[elocc_idx].strip())[1]).replace('<sup>', '')] = \
float('0' + re.findall('\.?\d+', symbol_str_lst[elocc_idx].strip())[1])
x = str2float(data["_atom_site_fract_x"][idx])
y = str2float(data["_atom_site_fract_y"][idx])
z = str2float(data["_atom_site_fract_z"][idx])
coord = (x, y, z)
# Add each partially occupied element on the site coordinate
for et in els_occu:
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition({parse_symbol(et): els_occu[parse_symbol(et)]})
else:
coord_to_species[match] += {parse_symbol(et): els_occu[parse_symbol(et)]}
idxs_to_remove.append(idx)
# Remove the original row by iterating over all keys in the CIF data looking for lists, which indicates
# multiple data items, one for each row, and remove items from the list that corresponds to the removed row,
# so that it's not processed by the rest of this function (which would result in an error).
for cif_key in data.data:
if type(data.data[cif_key]) == list:
for id in sorted(idxs_to_remove, reverse=True):
del data.data[cif_key][id]
############################################################
for i in range(len(data["_atom_site_label"])):
symbol = parse_symbol(data["_atom_site_label"][i])
if symbol:
if symbol not in elements and symbol not in special_symbols:
symbol = symbol[:2]
else:
continue
# make sure symbol was properly parsed from _atom_site_label
# otherwise get it from _atom_site_type_symbol
try:
if symbol in special_symbols:
get_el_sp(special_symbols.get(symbol))
else:
Element(symbol)
except (KeyError, ValueError):
# sometimes the site doesn't have the type_symbol.
# we then hope the type_symbol can be parsed from the label
if "_atom_site_type_symbol" in data.data.keys():
symbol = data["_atom_site_type_symbol"][i]
if oxi_states is not None:
if symbol in special_symbols:
el = get_el_sp(special_symbols.get(symbol) +
str(oxi_states[symbol]))
else:
el = Specie(symbol, oxi_states.get(symbol, 0))
else:
el = get_el_sp(special_symbols.get(symbol, symbol))
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition({el: occu})
else:
coord_to_species[match] += {el: occu}
if any([sum(c.values()) > 1 for c in coord_to_species.values()]):
warnings.warn("Some occupancies sum to > 1! If they are within "
"the tolerance, they will be rescaled.")
allspecies = []
allcoords = []
if coord_to_species.items():
for species, group in groupby(
sorted(list(coord_to_species.items()), key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
coords = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
# rescale occupancies if necessary
for i, species in enumerate(allspecies):
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
allspecies[i] = species / totaloccu
if allspecies and len(allspecies) == len(allcoords):
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
def _get_structure(self, data, primitive):
"""
Generate structure from part of the cif.
"""
def parse_symbol(sym):
# Common representations for elements/water in cif files
# TODO: fix inconsistent handling of water
special = {
"D": "D",
"Hw": "H",
"Ow": "O",
"Wat": "O",
"wat": "O",
"OH": "",
"OH2": ""
}
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
if sym in special:
v = special[sym]
else:
v = special.get(m[0], m[0])
if len(m) > 1 or (m[0] in special):
warnings.warn("{} parsed as {}".format(sym, v))
return v
lattice = self.get_lattice(data)
# if magCIF, get magnetic symmetry moments and magmoms
# else standard CIF, and use empty magmom dict
if self.feature_flags["magcif_incommensurate"]:
raise NotImplementedError(
"Incommensurate structures not currently supported.")
elif self.feature_flags["magcif"]:
self.symmetry_operations = self.get_magsymops(data)
magmoms = self.parse_magmoms(data, lattice=lattice)
else:
self.symmetry_operations = self.get_symops(data)
magmoms = {}
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
coord_to_magmoms = OrderedDict()
def get_matching_coord(coord):
keys = list(coord_to_species.keys())
coords = np.array(keys)
for op in self.symmetry_operations:
c = op.operate(coord)
inds = find_in_coord_list_pbc(coords,
c,
atol=self._site_tolerance)
# cant use if inds, because python is dumb and np.array([0]) evaluates
# to False
if len(inds):
return keys[inds[0]]
return False
for i in range(len(data["_atom_site_label"])):
try:
# If site type symbol exists, use it. Otherwise, we use the
# label.
symbol = parse_symbol(data["_atom_site_type_symbol"][i])
except KeyError:
symbol = parse_symbol(data["_atom_site_label"][i])
if not symbol:
continue
if oxi_states is not None:
o_s = oxi_states.get(symbol, 0)
# use _atom_site_type_symbol if possible for oxidation state
if "_atom_site_type_symbol" in data.data.keys():
oxi_symbol = data["_atom_site_type_symbol"][i]
o_s = oxi_states.get(oxi_symbol, o_s)
try:
el = Specie(symbol, o_s)
except:
el = DummySpecie(symbol, o_s)
else:
el = get_el_sp(symbol)
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
magmom = magmoms.get(data["_atom_site_label"][i], Magmom(0))
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition({el: occu})
coord_to_magmoms[coord] = magmom
else:
coord_to_species[match] += {el: occu}
coord_to_magmoms[
match] = None # disordered magnetic not currently supported
sum_occu = [sum(c.values()) for c in coord_to_species.values()]
if any([o > 1 for o in sum_occu]):
warnings.warn(
"Some occupancies (%s) sum to > 1! If they are within "
"the tolerance, they will be rescaled." % str(sum_occu))
allspecies = []
allcoords = []
allmagmoms = []
# check to see if magCIF file is disordered
if self.feature_flags["magcif"]:
for k, v in coord_to_magmoms.items():
if v is None:
# Proposed solution to this is to instead store magnetic moments
# as Specie 'spin' property, instead of site property, but this
# introduces ambiguities for end user (such as unintended use of
# `spin` and Specie will have fictious oxidation state).
raise NotImplementedError(
'Disordered magnetic structures not currently supported.'
)
if coord_to_species.items():
for species, group in groupby(sorted(list(
coord_to_species.items()),
key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
tmp_magmom = [
coord_to_magmoms[tmp_coord] for tmp_coord in tmp_coords
]
if self.feature_flags["magcif"]:
coords, magmoms = self._unique_coords(
tmp_coords, tmp_magmom)
else:
coords, magmoms = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
allmagmoms.extend(magmoms)
# rescale occupancies if necessary
for i, species in enumerate(allspecies):
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
allspecies[i] = species / totaloccu
if allspecies and len(allspecies) == len(allcoords) and len(
allspecies) == len(allmagmoms):
if self.feature_flags["magcif"]:
struct = Structure(lattice,
allspecies,
allcoords,
site_properties={"magmom": allmagmoms})
else:
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
def _get_structure(self, data, primitive, substitution_dictionary=None):
"""
Generate structure from part of the cif.
"""
# Symbols often representing
#common representations for elements/water in cif files
special_symbols = {"D":"D", "Hw":"H", "Ow":"O", "Wat":"O", "wat": "O"}
elements = map(str, ptable.all_elements)
lattice = self.get_lattice(data)
self.symmetry_operations = self.get_symops(data)
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
def parse_symbol(sym):
if substitution_dictionary:
return substitution_dictionary.get(sym)
else:
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
return m[0]
return ""
for i in range(len(data["_atom_site_label"])):
symbol = parse_symbol(data["_atom_site_label"][i])
if symbol:
if symbol not in elements and symbol not in special_symbols:
symbol = symbol[:2]
else:
continue
# make sure symbol was properly parsed from _atom_site_label
# otherwise get it from _atom_site_type_symbol
try:
if symbol in special_symbols:
get_el_sp(special_symbols.get(symbol))
else:
Element(symbol)
except KeyError:
# sometimes the site doesn't have the type_symbol.
# we then hope the type_symbol can be parsed from the label
if "_atom_site_type_symbol" in data.data.keys():
symbol = data["_atom_site_type_symbol"][i]
if oxi_states is not None:
if symbol in special_symbols:
el = get_el_sp(special_symbols.get(symbol) +
str(oxi_states[symbol]))
else:
el = Specie(symbol, oxi_states.get(symbol, 0))
else:
el = get_el_sp(special_symbols.get(symbol) if \
symbol in special_symbols else symbol)
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
if coord not in coord_to_species:
coord_to_species[coord] = {el: occu}
else:
coord_to_species[coord][el] = occu
coord_to_species = {k: Composition(v)
for k, v in coord_to_species.items()}
allspecies = []
allcoords = []
if coord_to_species.items():
for species, group in groupby(
sorted(list(coord_to_species.items()), key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
coords = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
#rescale occupancies if necessary
for species in allspecies:
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
for key, value in six.iteritems(species):
species[key] = value / totaloccu
if allspecies and len(allspecies) == len(allcoords):
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
def _get_structure(self, data, primitive):
"""
Generate structure from part of the cif.
"""
def parse_symbol(sym):
# Common representations for elements/water in cif files
# TODO: fix inconsistent handling of water
special = {"D": "D", "Hw": "H", "Ow": "O", "Wat": "O",
"wat": "O", "OH": "", "OH2": ""}
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
if sym in special:
v = special[sym]
else:
v = special.get(m[0], m[0])
if len(m) > 1 or (m[0] in special):
warnings.warn("{} parsed as {}".format(sym, v))
return v
lattice = self.get_lattice(data)
self.symmetry_operations = self.get_symops(data)
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
def get_matching_coord(coord):
keys = list(coord_to_species.keys())
coords = np.array(keys)
for op in self.symmetry_operations:
c = op.operate(coord)
inds = find_in_coord_list_pbc(coords, c, atol=self._site_tolerance)
# cant use if inds, because python is dumb and np.array([0]) evaluates
# to False
if len(inds):
return keys[inds[0]]
return False
############################################################
"""
This part of the code deals with handling formats of data as found in
CIF files extracted from the Springer Materials/Pauling File
databases, and that are different from standard ICSD formats.
"""
# Check to see if "_atom_site_type_symbol" exists, as some test CIFs do
# not contain this key.
if "_atom_site_type_symbol" in data.data.keys():
# Keep a track of which data row needs to be removed.
# Example of a row: Nb,Zr '0.8Nb + 0.2Zr' .2a .m-3m 0 0 0 1 14
# 'rhombic dodecahedron, Nb<sub>14</sub>'
# Without this code, the above row in a structure would be parsed
# as an ordered site with only Nb (since
# CifParser would try to parse the first two characters of the
# label "Nb,Zr") and occupancy=1.
# However, this site is meant to be a disordered site with 0.8 of
# Nb and 0.2 of Zr.
idxs_to_remove = []
for idx, el_row in enumerate(data["_atom_site_label"]):
# CIF files from the Springer Materials/Pauling File have
# switched the label and symbol. Thus, in the
# above shown example row, '0.8Nb + 0.2Zr' is the symbol.
# Below, we split the strings on ' + ' to
# check if the length (or number of elements) in the label and
# symbol are equal.
if len(data["_atom_site_type_symbol"][idx].split(' + ')) > \
len(data["_atom_site_label"][idx].split(' + ')):
# Dictionary to hold extracted elements and occupancies
els_occu = {}
# parse symbol to get element names and occupancy and store
# in "els_occu"
symbol_str = data["_atom_site_type_symbol"][idx]
symbol_str_lst = symbol_str.split(' + ')
for elocc_idx in range(len(symbol_str_lst)):
# Remove any bracketed items in the string
symbol_str_lst[elocc_idx] = re.sub(r'\([0-9]*\)', '',
symbol_str_lst[elocc_idx].strip())
# Extract element name and its occupancy from the
# string, and store it as a
# key-value pair in "els_occ".
els_occu[str(re.findall(r'\D+', symbol_str_lst[
elocc_idx].strip())[1]).replace('<sup>', '')] = \
float('0' + re.findall(r'\.?\d+', symbol_str_lst[
elocc_idx].strip())[1])
x = str2float(data["_atom_site_fract_x"][idx])
y = str2float(data["_atom_site_fract_y"][idx])
z = str2float(data["_atom_site_fract_z"][idx])
coord = (x, y, z)
# Add each partially occupied element on the site coordinate
for et in els_occu:
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition(
{parse_symbol(et): els_occu[parse_symbol(et)]})
else:
coord_to_species[match] += {
parse_symbol(et): els_occu[parse_symbol(et)]}
idxs_to_remove.append(idx)
# Remove the original row by iterating over all keys in the CIF
# data looking for lists, which indicates
# multiple data items, one for each row, and remove items from the
# list that corresponds to the removed row,
# so that it's not processed by the rest of this function (which
# would result in an error).
for cif_key in data.data:
if type(data.data[cif_key]) == list:
for id in sorted(idxs_to_remove, reverse=True):
del data.data[cif_key][id]
############################################################
for i in range(len(data["_atom_site_label"])):
try:
# If site type symbol exists, use it. Otherwise, we use the
# label.
symbol = parse_symbol(data["_atom_site_type_symbol"][i])
except KeyError:
symbol = parse_symbol(data["_atom_site_label"][i])
if not symbol:
continue
if oxi_states is not None:
o_s = oxi_states.get(symbol, 0)
# use _atom_site_type_symbol if possible for oxidation state
if "_atom_site_type_symbol" in data.data.keys():
oxi_symbol = data["_atom_site_type_symbol"][i]
o_s = oxi_states.get(oxi_symbol, o_s)
try:
el = Specie(symbol, o_s)
except:
el = DummySpecie(symbol, o_s)
else:
el = get_el_sp(symbol)
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition({el: occu})
else:
coord_to_species[match] += {el: occu}
sum_occu = [sum(c.values()) for c in coord_to_species.values()]
if any([o > 1 for o in sum_occu]):
warnings.warn("Some occupancies (%s) sum to > 1! If they are within "
"the tolerance, they will be rescaled." % str(sum_occu))
allspecies = []
allcoords = []
if coord_to_species.items():
for species, group in groupby(
sorted(list(coord_to_species.items()), key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
coords = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
# rescale occupancies if necessary
for i, species in enumerate(allspecies):
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
allspecies[i] = species / totaloccu
if allspecies and len(allspecies) == len(allcoords):
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
def _get_structure(self, data, primitive, substitution_dictionary=None):
"""
Generate structure from part of the cif.
"""
# Symbols often representing
# common representations for elements/water in cif files
special_symbols = {
"D": "D",
"Hw": "H",
"Ow": "O",
"Wat": "O",
"wat": "O"
}
elements = [el.symbol for el in Element]
lattice = self.get_lattice(data)
self.symmetry_operations = self.get_symops(data)
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
def parse_symbol(sym):
if substitution_dictionary:
return substitution_dictionary.get(sym)
else:
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
return m[0]
return ""
def get_matching_coord(coord):
for op in self.symmetry_operations:
c = op.operate(coord)
for k in coord_to_species.keys():
if np.allclose(pbc_diff(c, k), (0, 0, 0),
atol=self._site_tolerance):
return tuple(k)
return False
for i in range(len(data["_atom_site_label"])):
symbol = parse_symbol(data["_atom_site_label"][i])
if symbol:
if symbol not in elements and symbol not in special_symbols:
symbol = symbol[:2]
else:
continue
# make sure symbol was properly parsed from _atom_site_label
# otherwise get it from _atom_site_type_symbol
try:
if symbol in special_symbols:
get_el_sp(special_symbols.get(symbol))
else:
Element(symbol)
except (KeyError, ValueError):
# sometimes the site doesn't have the type_symbol.
# we then hope the type_symbol can be parsed from the label
if "_atom_site_type_symbol" in data.data.keys():
symbol = data["_atom_site_type_symbol"][i]
if oxi_states is not None:
if symbol in special_symbols:
el = get_el_sp(
special_symbols.get(symbol) + str(oxi_states[symbol]))
else:
el = Specie(symbol, oxi_states.get(symbol, 0))
else:
el = get_el_sp(special_symbols.get(symbol, symbol))
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition({el: occu})
else:
coord_to_species[match] += {el: occu}
if any([sum(c.values()) > 1 for c in coord_to_species.values()]):
warnings.warn("Some occupancies sum to > 1! If they are within "
"the tolerance, they will be rescaled.")
allspecies = []
allcoords = []
if coord_to_species.items():
for species, group in groupby(sorted(list(
coord_to_species.items()),
key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
coords = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
# rescale occupancies if necessary
for i, species in enumerate(allspecies):
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
allspecies[i] = species / totaloccu
if allspecies and len(allspecies) == len(allcoords):
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
def _get_structure(self, data, primitive, substitution_dictionary=None):
"""
Generate structure from part of the cif.
"""
# Symbols often representing
# common representations for elements/water in cif files
special_symbols = {
"D": "D",
"Hw": "H",
"Ow": "O",
"Wat": "O",
"wat": "O"
}
elements = [el.symbol for el in Element]
lattice = self.get_lattice(data)
self.symmetry_operations = self.get_symops(data)
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
def parse_symbol(sym):
if substitution_dictionary:
return substitution_dictionary.get(sym)
elif sym in ['OH', 'OH2']:
warnings.warn("Symbol '{}' not recognized".format(sym))
return ""
else:
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
return m[0]
return ""
def get_matching_coord(coord):
for op in self.symmetry_operations:
c = op.operate(coord)
for k in coord_to_species.keys():
if np.allclose(pbc_diff(c, k), (0, 0, 0),
atol=self._site_tolerance):
return tuple(k)
return False
############################################################
"""
This part of the code deals with handling formats of data as found in CIF files extracted from the
Springer Materials/Pauling File databases, and that are different from standard ICSD formats.
"""
# Check to see if "_atom_site_type_symbol" exists, as some test CIFs do not contain this key.
if "_atom_site_type_symbol" in data.data.keys():
# Keep a track of which data row needs to be removed.
# Example of a row: Nb,Zr '0.8Nb + 0.2Zr' .2a .m-3m 0 0 0 1 14 'rhombic dodecahedron, Nb<sub>14</sub>'
# Without this code, the above row in a structure would be parsed as an ordered site with only Nb (since
# CifParser would try to parse the first two characters of the label "Nb,Zr") and occupancy=1.
# However, this site is meant to be a disordered site with 0.8 of Nb and 0.2 of Zr.
idxs_to_remove = []
for idx, el_row in enumerate(data["_atom_site_label"]):
# CIF files from the Springer Materials/Pauling File have switched the label and symbol. Thus, in the
# above shown example row, '0.8Nb + 0.2Zr' is the symbol. Below, we split the strings on ' + ' to
# check if the length (or number of elements) in the label and symbol are equal.
if len(data["_atom_site_type_symbol"][idx].split(' + ')) > \
len(data["_atom_site_label"][idx].split(' + ')):
# Dictionary to hold extracted elements and occupancies
els_occu = {}
# parse symbol to get element names and occupancy and store in "els_occu"
symbol_str = data["_atom_site_type_symbol"][idx]
symbol_str_lst = symbol_str.split(' + ')
for elocc_idx in range(len(symbol_str_lst)):
# Remove any bracketed items in the string
symbol_str_lst[elocc_idx] = re.sub(
'\([0-9]*\)', '',
symbol_str_lst[elocc_idx].strip())
# Extract element name and its occupancy from the string, and store it as a
# key-value pair in "els_occ".
els_occu[str(re.findall('\D+', symbol_str_lst[elocc_idx].strip())[1]).replace('<sup>', '')] = \
float('0' + re.findall('\.?\d+', symbol_str_lst[elocc_idx].strip())[1])
x = str2float(data["_atom_site_fract_x"][idx])
y = str2float(data["_atom_site_fract_y"][idx])
z = str2float(data["_atom_site_fract_z"][idx])
coord = (x, y, z)
# Add each partially occupied element on the site coordinate
for et in els_occu:
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition(
{parse_symbol(et): els_occu[parse_symbol(et)]})
else:
coord_to_species[match] += {
parse_symbol(et): els_occu[parse_symbol(et)]
}
idxs_to_remove.append(idx)
# Remove the original row by iterating over all keys in the CIF data looking for lists, which indicates
# multiple data items, one for each row, and remove items from the list that corresponds to the removed row,
# so that it's not processed by the rest of this function (which would result in an error).
for cif_key in data.data:
if type(data.data[cif_key]) == list:
for id in sorted(idxs_to_remove, reverse=True):
del data.data[cif_key][id]
############################################################
for i in range(len(data["_atom_site_label"])):
symbol = parse_symbol(data["_atom_site_label"][i])
if symbol:
if symbol not in elements and symbol not in special_symbols:
symbol = symbol[:2]
else:
continue
# make sure symbol was properly parsed from _atom_site_label
# otherwise get it from _atom_site_type_symbol
try:
if symbol in special_symbols:
get_el_sp(special_symbols.get(symbol))
else:
Element(symbol)
except (KeyError, ValueError):
# sometimes the site doesn't have the type_symbol.
# we then hope the type_symbol can be parsed from the label
if "_atom_site_type_symbol" in data.data.keys():
symbol = data["_atom_site_type_symbol"][i]
if oxi_states is not None:
if symbol in special_symbols:
el = get_el_sp(
special_symbols.get(symbol) + str(oxi_states[symbol]))
else:
el = Specie(symbol, oxi_states.get(symbol, 0))
else:
el = get_el_sp(special_symbols.get(symbol, symbol))
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition({el: occu})
else:
coord_to_species[match] += {el: occu}
if any([sum(c.values()) > 1 for c in coord_to_species.values()]):
warnings.warn("Some occupancies sum to > 1! If they are within "
"the tolerance, they will be rescaled.")
allspecies = []
allcoords = []
if coord_to_species.items():
for species, group in groupby(sorted(list(
coord_to_species.items()),
key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
coords = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
# rescale occupancies if necessary
for i, species in enumerate(allspecies):
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
allspecies[i] = species / totaloccu
if allspecies and len(allspecies) == len(allcoords):
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
def _get_structure(self, data, primitive):
"""
Generate structure from part of the cif.
"""
def get_num_implicit_hydrogens(sym):
num_h = {"Wat": 2, "wat": 2, "O-H": 1}
return num_h.get(sym[:3], 0)
lattice = self.get_lattice(data)
# if magCIF, get magnetic symmetry moments and magmoms
# else standard CIF, and use empty magmom dict
if self.feature_flags["magcif_incommensurate"]:
raise NotImplementedError(
"Incommensurate structures not currently supported.")
elif self.feature_flags["magcif"]:
self.symmetry_operations = self.get_magsymops(data)
magmoms = self.parse_magmoms(data, lattice=lattice)
else:
self.symmetry_operations = self.get_symops(data)
magmoms = {}
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
coord_to_magmoms = OrderedDict()
def get_matching_coord(coord):
keys = list(coord_to_species.keys())
coords = np.array(keys)
for op in self.symmetry_operations:
c = op.operate(coord)
inds = find_in_coord_list_pbc(coords,
c,
atol=self._site_tolerance)
# cant use if inds, because python is dumb and np.array([0]) evaluates
# to False
if len(inds):
return keys[inds[0]]
return False
label_el_dict = {}
for i in range(len(data["_atom_site_label"])):
try:
# If site type symbol exists, use it. Otherwise, we use the
# label.
symbol = self._parse_symbol(data["_atom_site_type_symbol"][i])
label = data["_atom_site_label"][i]
num_h = get_num_implicit_hydrogens(
data["_atom_site_type_symbol"][i])
except KeyError:
symbol = self._parse_symbol(data["_atom_site_label"][i])
label = data["_atom_site_label"][i]
num_h = get_num_implicit_hydrogens(data["_atom_site_label"][i])
if not symbol:
continue
if oxi_states is not None:
o_s = oxi_states.get(symbol, 0)
# use _atom_site_type_symbol if possible for oxidation state
if "_atom_site_type_symbol" in data.data.keys():
oxi_symbol = data["_atom_site_type_symbol"][i]
o_s = oxi_states.get(oxi_symbol, o_s)
try:
el = Specie(symbol, o_s)
except:
el = DummySpecie(symbol, o_s)
else:
el = get_el_sp(symbol)
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
magmom = magmoms.get(data["_atom_site_label"][i],
np.array([0, 0, 0]))
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
match = get_matching_coord(coord)
comp_d = {el: occu}
if num_h > 0:
comp_d["H"] = num_h
comp = Composition(comp_d)
if not match:
coord_to_species[coord] = comp
coord_to_magmoms[coord] = magmom
else:
coord_to_species[match] += comp
# disordered magnetic not currently supported
coord_to_magmoms[match] = None
label_el_dict[coord] = label
sum_occu = [
sum(c.values()) for c in coord_to_species.values() if
not set(c.elements) == {Element("O"), Element("H")}
]
if any([o > 1 for o in sum_occu]):
msg = "Some occupancies (%s) sum to > 1! If they are within " \
"the tolerance, they will be rescaled." % str(sum_occu)
warnings.warn(msg)
self.errors.append(msg)
allspecies = []
allcoords = []
allmagmoms = []
allhydrogens = []
alllabels = []
# check to see if magCIF file is disordered
if self.feature_flags["magcif"]:
for k, v in coord_to_magmoms.items():
if v is None:
# Proposed solution to this is to instead store magnetic
# moments as Specie 'spin' property, instead of site
# property, but this introduces ambiguities for end user
# (such as unintended use of `spin` and Specie will have
# fictious oxidation state).
raise NotImplementedError(
'Disordered magnetic structures not currently supported.'
)
if coord_to_species.items():
for comp, group in groupby(sorted(list(coord_to_species.items()),
key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
#print(tmp_coords)
labels = []
for i in tmp_coords:
labels.append(label_el_dict[i])
#print(labels)
tmp_magmom = [
coord_to_magmoms[tmp_coord] for tmp_coord in tmp_coords
]
if self.feature_flags["magcif"]:
coords, magmoms, coords_num = self._unique_coords(
tmp_coords, magmoms_in=tmp_magmom, lattice=lattice)
else:
coords, magmoms, coords_num = self._unique_coords(
tmp_coords)
if set(comp.elements) == {Element("O"), Element("H")}:
# O with implicit hydrogens
im_h = comp["H"]
species = Composition({"O": comp["O"]})
else:
im_h = 0
species = comp
allhydrogens.extend(len(coords) * [im_h])
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
allmagmoms.extend(magmoms)
for i in range(len(coords_num)):
alllabels.extend(coords_num[i] * [labels[i]])
# rescale occupancies if necessary
for i, species in enumerate(allspecies):
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
allspecies[i] = species / totaloccu
if allspecies and len(allspecies) == len(allcoords) \
and len(allspecies) == len(allmagmoms):
site_properties = dict()
if any(allhydrogens):
assert len(allhydrogens) == len(allcoords)
site_properties["implicit_hydrogens"] = allhydrogens
if self.feature_flags["magcif"]:
site_properties["magmom"] = allmagmoms
if len(site_properties) == 0:
site_properties = None
struct = Structure(lattice,
allspecies,
allcoords,
site_properties=site_properties)
#struct = struct.get_sorted_structure()
if primitive and self.feature_flags['magcif']:
struct = struct.get_primitive_structure(use_site_props=True)
elif primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
struct.add_site_property("_atom_site_label", alllabels)
return struct
def _get_structure(self, data, primitive, substitution_dictionary=None):
"""
Generate structure from part of the cif.
"""
# Symbols often representing
# common representations for elements/water in cif files
special_symbols = {"D": "D", "Hw": "H", "Ow": "O", "Wat": "O",
"wat": "O"}
elements = [el.symbol for el in Element]
lattice = self.get_lattice(data)
self.symmetry_operations = self.get_symops(data)
oxi_states = self.parse_oxi_states(data)
coord_to_species = OrderedDict()
def parse_symbol(sym):
if substitution_dictionary:
return substitution_dictionary.get(sym)
else:
m = re.findall(r"w?[A-Z][a-z]*", sym)
if m and m != "?":
return m[0]
return ""
def get_matching_coord(coord):
for op in self.symmetry_operations:
c = op.operate(coord)
for k in coord_to_species.keys():
if np.allclose(pbc_diff(c, k), (0, 0, 0),
atol=self._site_tolerance):
return tuple(k)
return False
for i in range(len(data["_atom_site_label"])):
symbol = parse_symbol(data["_atom_site_label"][i])
if symbol:
if symbol not in elements and symbol not in special_symbols:
symbol = symbol[:2]
else:
continue
# make sure symbol was properly parsed from _atom_site_label
# otherwise get it from _atom_site_type_symbol
try:
if symbol in special_symbols:
get_el_sp(special_symbols.get(symbol))
else:
Element(symbol)
except (KeyError, ValueError):
# sometimes the site doesn't have the type_symbol.
# we then hope the type_symbol can be parsed from the label
if "_atom_site_type_symbol" in data.data.keys():
symbol = data["_atom_site_type_symbol"][i]
if oxi_states is not None:
if symbol in special_symbols:
el = get_el_sp(special_symbols.get(symbol) +
str(oxi_states[symbol]))
else:
el = Specie(symbol, oxi_states.get(symbol, 0))
else:
el = get_el_sp(special_symbols.get(symbol, symbol))
x = str2float(data["_atom_site_fract_x"][i])
y = str2float(data["_atom_site_fract_y"][i])
z = str2float(data["_atom_site_fract_z"][i])
try:
occu = str2float(data["_atom_site_occupancy"][i])
except (KeyError, ValueError):
occu = 1
if occu > 0:
coord = (x, y, z)
match = get_matching_coord(coord)
if not match:
coord_to_species[coord] = Composition({el: occu})
else:
coord_to_species[match] += {el: occu}
if any([sum(c.values()) > 1 for c in coord_to_species.values()]):
warnings.warn("Some occupancies sum to > 1! If they are within "
"the tolerance, they will be rescaled.")
allspecies = []
allcoords = []
if coord_to_species.items():
for species, group in groupby(
sorted(list(coord_to_species.items()), key=lambda x: x[1]),
key=lambda x: x[1]):
tmp_coords = [site[0] for site in group]
coords = self._unique_coords(tmp_coords)
allcoords.extend(coords)
allspecies.extend(len(coords) * [species])
# rescale occupancies if necessary
for i, species in enumerate(allspecies):
totaloccu = sum(species.values())
if 1 < totaloccu <= self._occupancy_tolerance:
allspecies[i] = species / totaloccu
if allspecies and len(allspecies) == len(allcoords):
struct = Structure(lattice, allspecies, allcoords)
struct = struct.get_sorted_structure()
if primitive:
struct = struct.get_primitive_structure()
struct = struct.get_reduced_structure()
return struct
