def test_perfect_environments(self):
allcg = AllCoordinationGeometries()
indices_CN = {1: [0],
2: [1, 0],
3: [1, 0, 2],
4: [2, 0, 3, 1],
5: [2, 3, 1, 0, 4],
6: [0, 2, 3, 1, 5, 4],
7: [2, 6, 0, 3, 4, 5, 1],
8: [1, 2, 6, 3, 7, 0, 4, 5],
9: [5, 2, 6, 0, 4, 7, 3, 8, 1],
10: [8, 5, 6, 3, 0, 7, 2, 4, 9, 1],
11: [7, 6, 4, 1, 2, 5, 0, 8, 9, 10, 3],
12: [5, 8, 9, 0, 3, 1, 4, 2, 6, 11, 10, 7],
13: [4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
}
for coordination in range(1, 14):
for mp_symbol in allcg.get_implemented_geometries(coordination=coordination,
returned='mp_symbol'):
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(mp_symbol, randomness=False,
indices=indices_CN[coordination],
random_translation='NONE', random_rotation='NONE',
random_scale='NONE')
se = self.lgf.compute_structure_environments(only_indices=[0],
maximum_distance_factor=1.01*cg.distfactor_max,
min_cn=cg.coordination_number,
max_cn=cg.coordination_number,
only_symbols=[mp_symbol]
)
self.assertAlmostEqual(se.get_csm(0, mp_symbol)['symmetry_measure'], 0.0, delta=1e-8,
msg='Failed to get perfect environment with mp_symbol {}'.format(mp_symbol))
def test_disable_hints(self):
allcg = AllCoordinationGeometries()
mp_symbol = 'SH:13'
mp_symbols = ['SH:13', 'HP:12']
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
mypoints = cg.points
mypoints[-1] = [0.9*cc for cc in mypoints[-1]]
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(mp_symbol, randomness=False,
indices=[4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
random_translation='NONE', random_rotation='NONE',
random_scale='NONE', points=mypoints)
se_nohints = self.lgf.compute_structure_environments(only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=False
)
se_hints = self.lgf.compute_structure_environments(only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=True
)
with self.assertRaises(KeyError):
abc = se_nohints.ce_list[0][12]
abc.minimum_geometries()
self.assertAlmostEqual(se_hints.ce_list[0][13][0], se_nohints.ce_list[0][13][0])
self.assertTrue(set(se_nohints.ce_list[0].keys()).issubset(set(se_hints.ce_list[0].keys())))
def test_perfect_environments(self):
allcg = AllCoordinationGeometries()
indices_CN = {1: [0],
2: [1, 0],
3: [1, 0, 2],
4: [2, 0, 3, 1],
5: [2, 3, 1, 0, 4],
6: [0, 2, 3, 1, 5, 4],
7: [2, 6, 0, 3, 4, 5, 1],
8: [1, 2, 6, 3, 7, 0, 4, 5],
9: [5, 2, 6, 0, 4, 7, 3, 8, 1],
10: [8, 5, 6, 3, 0, 7, 2, 4, 9, 1],
11: [7, 6, 4, 1, 2, 5, 0, 8, 9, 10, 3],
12: [5, 8, 9, 0, 3, 1, 4, 2, 6, 11, 10, 7],
13: [4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
}
for coordination in range(1, 14):
for mp_symbol in allcg.get_implemented_geometries(coordination=coordination,
returned='mp_symbol'):
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(mp_symbol, randomness=False,
indices=indices_CN[coordination],
random_translation='NONE', random_rotation='NONE',
random_scale='NONE')
se = self.lgf.compute_structure_environments(only_indices=[0],
maximum_distance_factor=1.01*cg.distfactor_max,
min_cn=cg.coordination_number,
max_cn=cg.coordination_number,
only_symbols=[mp_symbol]
)
self.assertAlmostEqual(se.get_csm(0, mp_symbol)['symmetry_measure'], 0.0, delta=1e-8,
msg='Failed to get perfect environment with mp_symbol {}'.format(mp_symbol))
def test_disable_hints(self):
allcg = AllCoordinationGeometries()
mp_symbol = "SH:13"
mp_symbols = ["SH:13", "HP:12"]
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
mypoints = cg.points
mypoints[-1] = [0.9 * cc for cc in mypoints[-1]]
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(
mp_symbol,
randomness=False,
indices=[4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
random_translation="NONE",
random_rotation="NONE",
random_scale="NONE",
points=mypoints,
)
se_nohints = self.lgf.compute_structure_environments(
only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=False,
)
se_hints = self.lgf.compute_structure_environments(
only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=True,
)
with self.assertRaises(KeyError):
abc = se_nohints.ce_list[0][12]
abc.minimum_geometries()
self.assertAlmostEqual(se_hints.ce_list[0][13][0],
se_nohints.ce_list[0][13][0])
self.assertTrue(
set(se_nohints.ce_list[0].keys()).issubset(
set(se_hints.ce_list[0].keys())))
def get_chemenv_analysis(struct, distance_cutoff, angle_cutoff):
if not struct:
raise PreventUpdate
struct = self.from_data(struct)
kwargs = self.reconstruct_kwargs_from_state(
callback_context.inputs)
distance_cutoff = kwargs["distance_cutoff"]
angle_cutoff = kwargs["angle_cutoff"]
# TODO: remove these brittle guard statements, figure out more robust way to handle multiple input types
if isinstance(struct, StructureGraph):
struct = struct.structure
def get_valences(struct):
valences = [
getattr(site.specie, "oxi_state", None) for site in struct
]
valences = [v for v in valences if v is not None]
if len(valences) == len(struct):
return valences
else:
return "undefined"
# decide which indices to present to user
sga = SpacegroupAnalyzer(struct)
symm_struct = sga.get_symmetrized_structure()
inequivalent_indices = [
indices[0] for indices in symm_struct.equivalent_indices
]
wyckoffs = symm_struct.wyckoff_symbols
lgf = LocalGeometryFinder()
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(
maximum_distance_factor=distance_cutoff + 0.01,
only_indices=inequivalent_indices,
valences=get_valences(struct),
)
strategy = SimplestChemenvStrategy(distance_cutoff=distance_cutoff,
angle_cutoff=angle_cutoff)
lse = LightStructureEnvironments.from_structure_environments(
strategy=strategy, structure_environments=se)
all_ce = AllCoordinationGeometries()
envs = []
unknown_sites = []
for index, wyckoff in zip(inequivalent_indices, wyckoffs):
datalist = {
"Site": unicodeify_species(struct[index].species_string),
"Wyckoff Label": wyckoff,
}
if not lse.neighbors_sets[index]:
unknown_sites.append(
f"{struct[index].species_string} ({wyckoff})")
continue
# represent the local environment as a molecule
mol = Molecule.from_sites(
[struct[index]] +
lse.neighbors_sets[index][0].neighb_sites)
mol = mol.get_centered_molecule()
mg = MoleculeGraph.with_empty_graph(molecule=mol)
for i in range(1, len(mol)):
mg.add_edge(0, i)
view = html.Div(
[
StructureMoleculeComponent(
struct_or_mol=mg,
disable_callbacks=True,
id=
f"{struct.composition.reduced_formula}_site_{index}",
scene_settings={
"enableZoom": False,
"defaultZoom": 0.6
},
)._sub_layouts["struct"]
],
style={
"width": "300px",
"height": "300px"
},
)
env = lse.coordination_environments[index]
co = all_ce.get_geometry_from_mp_symbol(env[0]["ce_symbol"])
name = co.name
if co.alternative_names:
name += f" (also known as {', '.join(co.alternative_names)})"
datalist.update({
"Environment":
name,
"IUPAC Symbol":
co.IUPAC_symbol_str,
get_tooltip(
"CSM",
"The continuous symmetry measure (CSM) describes the similarity to an "
"ideal coordination environment. It can be understood as a 'distance' to "
"a shape and ranges from 0 to 100 in which 0 corresponds to a "
"coordination environment that is exactly identical to the ideal one. A "
"CSM larger than 5.0 already indicates a relatively strong distortion of "
"the investigated coordination environment.",
):
f"{env[0]['csm']:.2f}",
"Interactive View":
view,
})
envs.append(get_data_list(datalist))
# TODO: switch to tiles?
envs_grouped = [envs[i:i + 2] for i in range(0, len(envs), 2)]
analysis_contents = []
for env_group in envs_grouped:
analysis_contents.append(
Columns([Column(e, size=6) for e in env_group]))
if unknown_sites:
unknown_sites = html.Strong(
f"The following sites were not identified: {', '.join(unknown_sites)}. "
f"Please try changing the distance or angle cut-offs to identify these sites, "
f"or try an alternative algorithm such as LocalEnv.")
else:
unknown_sites = html.Span()
return html.Div(
[html.Div(analysis_contents),
html.Br(), unknown_sites])
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import LocalGeometryFinder
import logging
allcg = AllCoordinationGeometries()
lgf = LocalGeometryFinder()
logging.basicConfig(format="%(levelname)s:%(module)s:%(funcName)s:%(message)s",
level="DEBUG")
mp_symbol = "DD:20"
coordination = 20
myindices = [
8, 12, 11, 0, 14, 10, 13, 6, 18, 1, 9, 17, 3, 19, 5, 7, 15, 2, 16, 4
]
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
lgf.setup_test_perfect_environment(
mp_symbol,
randomness=False,
indices=myindices,
random_translation="NONE",
random_rotation="NONE",
random_scale="NONE",
)
se = lgf.compute_structure_environments(
only_indices=[0],
maximum_distance_factor=1.01 * cg.distfactor_max,
min_cn=cg.coordination_number,
max_cn=cg.coordination_number,
only_symbols=[mp_symbol],
def compute_environments(chemenv_configuration):
string_sources = {
'cif': {
'string': 'a Cif file',
'regexp': '.*\.cif$'
},
'mp': {
'string': 'the Materials Project database',
'regexp': 'mp-[0-9]+$'
}
}
questions = {'c': 'cif'}
if chemenv_configuration.has_materials_project_access:
questions['m'] = 'mp'
lgf = LocalGeometryFinder()
lgf.setup_parameters()
allcg = AllCoordinationGeometries()
strategy_class = strategies_class_lookup[
chemenv_configuration.package_options['default_strategy']['strategy']]
#TODO: Add the possibility to change the parameters and save them in the chemenv_configuration
default_strategy = strategy_class()
default_strategy.setup_options(
chemenv_configuration.package_options['default_strategy']
['strategy_options'])
max_dist_factor = chemenv_configuration.package_options[
'default_max_distance_factor']
firsttime = True
while True:
if len(questions) > 1:
found = False
print(
'Enter the source from which the structure is coming or <q> to quit :'
)
for key_character, qq in questions.items():
print(' - <{}> for a structure from {}'.format(
key_character, string_sources[qq]['string']))
test = input(' ... ')
if test == 'q':
break
if test not in list(questions.keys()):
for key_character, qq in questions.items():
if re.match(string_sources[qq]['regexp'],
str(test)) is not None:
found = True
source_type = qq
if not found:
print('Wrong key, try again ...')
continue
else:
source_type = questions[test]
else:
found = False
source_type = list(questions.values())[0]
if found and len(questions) > 1:
input_source = test
if source_type == 'cif':
if not found:
input_source = input('Enter path to cif file : ')
cp = CifParser(input_source)
structure = cp.get_structures()[0]
elif source_type == 'mp':
if not found:
input_source = input(
'Enter materials project id (e.g. "mp-1902") : ')
a = MPRester(chemenv_configuration.materials_project_api_key)
structure = a.get_structure_by_material_id(input_source)
lgf.setup_structure(structure)
print('Computing environments for {} ... '.format(
structure.composition.reduced_formula))
se = lgf.compute_structure_environments(
maximum_distance_factor=max_dist_factor)
print('Computing environments finished')
while True:
test = input(
'See list of environments determined for each (unequivalent) site ? '
'("y" or "n", "d" with details, "g" to see the grid) : ')
strategy = default_strategy
if test in ['y', 'd', 'g']:
strategy.set_structure_environments(se)
for eqslist in se.equivalent_sites:
site = eqslist[0]
isite = se.structure.index(site)
try:
if strategy.uniquely_determines_coordination_environments:
ces = strategy.get_site_coordination_environments(
site)
else:
ces = strategy.get_site_coordination_environments_fractions(
site)
except NeighborsNotComputedChemenvError:
continue
if ces is None:
continue
if len(ces) == 0:
continue
comp = site.species_and_occu
#ce = strategy.get_site_coordination_environment(site)
if strategy.uniquely_determines_coordination_environments:
ce = ces[0]
if ce is None:
continue
thecg = allcg.get_geometry_from_mp_symbol(ce[0])
mystring = 'Environment for site #{} {} ({}) : {} ({})\n'.format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp), thecg.name, ce[0])
else:
mystring = 'Environments for site #{} {} ({}) : \n'.format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp))
for ce in ces:
cg = allcg.get_geometry_from_mp_symbol(ce[0])
csm = ce[1]['other_symmetry_measures'][
'csm_wcs_ctwcc']
mystring += ' - {} ({}): {:.2f} % (csm : {:2f})\n'.format(
cg.name, cg.mp_symbol, 100.0 * ce[2], csm)
if test in [
'd', 'g'
] and strategy.uniquely_determines_coordination_environments:
if thecg.mp_symbol != UNCLEAR_ENVIRONMENT_SYMBOL:
mystring += ' <Continuous symmetry measures> '
mingeoms = se.ce_list[isite][
thecg.
coordination_number][0].minimum_geometries()
for mingeom in mingeoms:
csm = mingeom[1]['other_symmetry_measures'][
'csm_wcs_ctwcc']
mystring += '{} : {:.2f} '.format(
mingeom[0], csm)
print(mystring)
if test == 'g':
test = input(
'Enter index of site(s) for which you want to see the grid of parameters : '
)
indices = list(map(int, test.split()))
print(indices)
for isite in indices:
se.plot_environments(isite,
additional_condition=se.AC.ONLY_ACB)
if no_vis:
test = input('Go to next structure ? ("y" to do so)')
if test == 'y':
break
continue
test = input(
'View structure with environments ? ("y" for the unit cell or "m" for a supercell or "n") : '
)
if test in ['y', 'm']:
if test == 'm':
mydeltas = []
test = input('Enter multiplicity (e.g. 3 2 2) : ')
nns = test.split()
for i0 in range(int(nns[0])):
for i1 in range(int(nns[1])):
for i2 in range(int(nns[2])):
mydeltas.append(
np.array([1.0 * i0, 1.0 * i1, 1.0 * i2],
np.float))
else:
mydeltas = [np.zeros(3, np.float)]
if firsttime:
vis = StructureVis(show_polyhedron=False,
show_unit_cell=True)
vis.show_help = False
firsttime = False
vis.set_structure(se.structure)
strategy.set_structure_environments(se)
for isite, site in enumerate(se.structure):
try:
ces = strategy.get_site_coordination_environments(site)
except NeighborsNotComputedChemenvError:
continue
if len(ces) == 0:
continue
ce = strategy.get_site_coordination_environment(site)
if ce is not None and ce[0] != UNCLEAR_ENVIRONMENT_SYMBOL:
for mydelta in mydeltas:
psite = PeriodicSite(site._species,
site._fcoords + mydelta,
site._lattice,
properties=site._properties)
vis.add_site(psite)
neighbors = strategy.get_site_neighbors(psite)
draw_cg(vis,
psite,
neighbors,
cg=lgf.allcg.get_geometry_from_mp_symbol(
ce[0]),
perm=ce[1]['permutation'])
vis.show()
test = input('Go to next structure ? ("y" to do so) : ')
if test == 'y':
break
print('')
def compute_environments(chemenv_configuration):
string_sources = {
"cif": {
"string": "a Cif file",
"regexp": r".*\.cif$"
},
"mp": {
"string": "the Materials Project database",
"regexp": r"mp-[0-9]+$"
},
}
questions = {"c": "cif"}
questions["m"] = "mp"
lgf = LocalGeometryFinder()
lgf.setup_parameters()
allcg = AllCoordinationGeometries()
strategy_class = strategies_class_lookup[
chemenv_configuration.package_options["default_strategy"]["strategy"]]
# TODO: Add the possibility to change the parameters and save them in the chemenv_configuration
default_strategy = strategy_class()
default_strategy.setup_options(
chemenv_configuration.package_options["default_strategy"]
["strategy_options"])
max_dist_factor = chemenv_configuration.package_options[
"default_max_distance_factor"]
firsttime = True
while True:
if len(questions) > 1:
found = False
print(
"Enter the source from which the structure is coming or <q> to quit :"
)
for key_character, qq in questions.items():
print(" - <{}> for a structure from {}".format(
key_character, string_sources[qq]["string"]))
test = input(" ... ")
if test == "q":
break
if test not in list(questions.keys()):
for key_character, qq in questions.items():
if re.match(string_sources[qq]["regexp"],
str(test)) is not None:
found = True
source_type = qq
if not found:
print("Wrong key, try again ...")
continue
else:
source_type = questions[test]
else:
found = False
source_type = list(questions.values())[0]
if found and len(questions) > 1:
input_source = test
if source_type == "cif":
if not found:
input_source = input("Enter path to cif file : ")
cp = CifParser(input_source)
structure = cp.get_structures()[0]
elif source_type == "mp":
if not found:
input_source = input(
'Enter materials project id (e.g. "mp-1902") : ')
a = MPRester()
structure = a.get_structure_by_material_id(input_source)
lgf.setup_structure(structure)
print("Computing environments for {} ... ".format(
structure.composition.reduced_formula))
se = lgf.compute_structure_environments(
maximum_distance_factor=max_dist_factor)
print("Computing environments finished")
while True:
test = input(
"See list of environments determined for each (unequivalent) site ? "
'("y" or "n", "d" with details, "g" to see the grid) : ')
strategy = default_strategy
if test in ["y", "d", "g"]:
strategy.set_structure_environments(se)
for eqslist in se.equivalent_sites:
site = eqslist[0]
isite = se.structure.index(site)
try:
if strategy.uniquely_determines_coordination_environments:
ces = strategy.get_site_coordination_environments(
site)
else:
ces = strategy.get_site_coordination_environments_fractions(
site)
except NeighborsNotComputedChemenvError:
continue
if ces is None:
continue
if len(ces) == 0:
continue
comp = site.species
# ce = strategy.get_site_coordination_environment(site)
if strategy.uniquely_determines_coordination_environments:
ce = ces[0]
if ce is None:
continue
thecg = allcg.get_geometry_from_mp_symbol(ce[0])
mystring = "Environment for site #{} {} ({}) : {} ({})\n".format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp),
thecg.name,
ce[0],
)
else:
mystring = "Environments for site #{} {} ({}) : \n".format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp),
)
for ce in ces:
cg = allcg.get_geometry_from_mp_symbol(ce[0])
csm = ce[1]["other_symmetry_measures"][
"csm_wcs_ctwcc"]
mystring += " - {} ({}): {:.2f} % (csm : {:2f})\n".format(
cg.name, cg.mp_symbol, 100.0 * ce[2], csm)
if (test in ["d", "g"] and strategy.
uniquely_determines_coordination_environments):
if thecg.mp_symbol != UNCLEAR_ENVIRONMENT_SYMBOL:
mystring += " <Continuous symmetry measures> "
mingeoms = se.ce_list[isite][
thecg.
coordination_number][0].minimum_geometries()
for mingeom in mingeoms:
csm = mingeom[1]["other_symmetry_measures"][
"csm_wcs_ctwcc"]
mystring += "{} : {:.2f} ".format(
mingeom[0], csm)
print(mystring)
if test == "g":
while True:
test = input(
"Enter index of site(s) (e.g. 0 1 2, separated by spaces) for which you want to see the grid "
"of parameters : ")
try:
indices = [int(x) for x in test.split()]
print(str(indices))
for isite in indices:
if isite < 0:
raise IndexError
se.plot_environments(
isite, additional_condition=se.AC.ONLY_ACB)
break
except ValueError:
print("This is not a valid site")
except IndexError:
print("This site is out of the site range")
if no_vis:
test = input('Go to next structure ? ("y" to do so)')
if test == "y":
break
continue
test = input(
'View structure with environments ? ("y" for the unit cell or "m" for a supercell or "n") : '
)
if test in ["y", "m"]:
if test == "m":
mydeltas = []
while True:
try:
test = input("Enter multiplicity (e.g. 3 2 2) : ")
nns = test.split()
for i0 in range(int(nns[0])):
for i1 in range(int(nns[1])):
for i2 in range(int(nns[2])):
mydeltas.append(
np.array(
[1.0 * i0, 1.0 * i1, 1.0 * i2],
np.float))
break
except (ValueError, IndexError):
print("Not a valid multiplicity")
else:
mydeltas = [np.zeros(3, np.float)]
if firsttime:
vis = StructureVis(show_polyhedron=False,
show_unit_cell=True)
vis.show_help = False
firsttime = False
vis.set_structure(se.structure)
strategy.set_structure_environments(se)
for isite, site in enumerate(se.structure):
try:
ces = strategy.get_site_coordination_environments(site)
except NeighborsNotComputedChemenvError:
continue
if len(ces) == 0:
continue
ce = strategy.get_site_coordination_environment(site)
if ce is not None and ce[0] != UNCLEAR_ENVIRONMENT_SYMBOL:
for mydelta in mydeltas:
psite = PeriodicSite(
site.species,
site.frac_coords + mydelta,
site.lattice,
properties=site.properties,
)
vis.add_site(psite)
neighbors = strategy.get_site_neighbors(psite)
draw_cg(
vis,
psite,
neighbors,
cg=lgf.allcg.get_geometry_from_mp_symbol(
ce[0]),
perm=ce[1]["permutation"],
)
vis.show()
test = input('Go to next structure ? ("y" to do so) : ')
if test == "y":
break
print("")
def compute_environments(chemenv_configuration):
string_sources = {'cif': {'string': 'a Cif file', 'regexp': r'.*\.cif$'},
'mp': {'string': 'the Materials Project database',
'regexp': r'mp-[0-9]+$'}}
questions = {'c': 'cif'}
questions['m'] = 'mp'
lgf = LocalGeometryFinder()
lgf.setup_parameters()
allcg = AllCoordinationGeometries()
strategy_class = strategies_class_lookup[chemenv_configuration.package_options['default_strategy']['strategy']]
#TODO: Add the possibility to change the parameters and save them in the chemenv_configuration
default_strategy = strategy_class()
default_strategy.setup_options(chemenv_configuration.package_options['default_strategy']['strategy_options'])
max_dist_factor = chemenv_configuration.package_options['default_max_distance_factor']
firsttime = True
while True:
if len(questions) > 1:
found = False
print('Enter the source from which the structure is coming or <q> to quit :')
for key_character, qq in questions.items():
print(' - <{}> for a structure from {}'.format(key_character, string_sources[qq]['string']))
test = input(' ... ')
if test == 'q':
break
if test not in list(questions.keys()):
for key_character, qq in questions.items():
if re.match(string_sources[qq]['regexp'], str(test)) is not None:
found = True
source_type = qq
if not found:
print('Wrong key, try again ...')
continue
else:
source_type = questions[test]
else:
found = False
source_type = list(questions.values())[0]
if found and len(questions) > 1:
input_source = test
if source_type == 'cif':
if not found:
input_source = input('Enter path to cif file : ')
cp = CifParser(input_source)
structure = cp.get_structures()[0]
elif source_type == 'mp':
if not found:
input_source = input('Enter materials project id (e.g. "mp-1902") : ')
a = MPRester()
structure = a.get_structure_by_material_id(input_source)
lgf.setup_structure(structure)
print('Computing environments for {} ... '.format(structure.composition.reduced_formula))
se = lgf.compute_structure_environments(maximum_distance_factor=max_dist_factor)
print('Computing environments finished')
while True:
test = input('See list of environments determined for each (unequivalent) site ? '
'("y" or "n", "d" with details, "g" to see the grid) : ')
strategy = default_strategy
if test in ['y', 'd', 'g']:
strategy.set_structure_environments(se)
for eqslist in se.equivalent_sites:
site = eqslist[0]
isite = se.structure.index(site)
try:
if strategy.uniquely_determines_coordination_environments:
ces = strategy.get_site_coordination_environments(site)
else:
ces = strategy.get_site_coordination_environments_fractions(site)
except NeighborsNotComputedChemenvError:
continue
if ces is None:
continue
if len(ces) == 0:
continue
comp = site.species_and_occu
#ce = strategy.get_site_coordination_environment(site)
if strategy.uniquely_determines_coordination_environments:
ce = ces[0]
if ce is None:
continue
thecg = allcg.get_geometry_from_mp_symbol(ce[0])
mystring = 'Environment for site #{} {} ({}) : {} ({})\n'.format(str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp),
thecg.name,
ce[0])
else:
mystring = 'Environments for site #{} {} ({}) : \n'.format(str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp))
for ce in ces:
cg = allcg.get_geometry_from_mp_symbol(ce[0])
csm = ce[1]['other_symmetry_measures']['csm_wcs_ctwcc']
mystring += ' - {} ({}): {:.2f} % (csm : {:2f})\n'.format(cg.name, cg.mp_symbol,
100.0*ce[2],
csm)
if test in ['d', 'g'] and strategy.uniquely_determines_coordination_environments:
if thecg.mp_symbol != UNCLEAR_ENVIRONMENT_SYMBOL:
mystring += ' <Continuous symmetry measures> '
mingeoms = se.ce_list[isite][thecg.coordination_number][0].minimum_geometries()
for mingeom in mingeoms:
csm = mingeom[1]['other_symmetry_measures']['csm_wcs_ctwcc']
mystring += '{} : {:.2f} '.format(mingeom[0], csm)
print(mystring)
if test == 'g':
while True:
test = input('Enter index of site(s) (e.g. 0 1 2, separated by spaces) for which you want to see the grid of parameters : ')
try:
indices=[int(x) for x in test.split()]
print(str(indices))
for isite in indices:
if isite <0:
raise IndexError
se.plot_environments(isite, additional_condition=se.AC.ONLY_ACB)
break
except ValueError:
print('This is not a valid site')
except IndexError:
print('This site is out of the site range')
if no_vis:
test = input('Go to next structure ? ("y" to do so)')
if test == 'y':
break
continue
test = input('View structure with environments ? ("y" for the unit cell or "m" for a supercell or "n") : ')
if test in ['y', 'm']:
if test == 'm':
mydeltas = []
while True:
try:
test = input('Enter multiplicity (e.g. 3 2 2) : ')
nns = test.split()
for i0 in range(int(nns[0])):
for i1 in range(int(nns[1])):
for i2 in range(int(nns[2])):
mydeltas.append(np.array([1.0*i0, 1.0*i1, 1.0*i2], np.float))
break
except (ValueError,IndexError):
print('Not a valid multiplicity')
else:
mydeltas = [np.zeros(3, np.float)]
if firsttime:
vis = StructureVis(show_polyhedron=False, show_unit_cell=True)
vis.show_help = False
firsttime = False
vis.set_structure(se.structure)
strategy.set_structure_environments(se)
for isite, site in enumerate(se.structure):
try:
ces = strategy.get_site_coordination_environments(site)
except NeighborsNotComputedChemenvError:
continue
if len(ces) == 0:
continue
ce = strategy.get_site_coordination_environment(site)
if ce is not None and ce[0] != UNCLEAR_ENVIRONMENT_SYMBOL:
for mydelta in mydeltas:
psite = PeriodicSite(site._species, site._fcoords + mydelta, site._lattice,
properties=site._properties)
vis.add_site(psite)
neighbors = strategy.get_site_neighbors(psite)
draw_cg(vis, psite, neighbors, cg=lgf.allcg.get_geometry_from_mp_symbol(ce[0]),
perm=ce[1]['permutation'])
vis.show()
test = input('Go to next structure ? ("y" to do so) : ')
if test == 'y':
break
print('')
def get_chemenv_analysis(struct, distance_cutoff, angle_cutoff):
if not struct:
raise PreventUpdate
struct = self.from_data(struct)
distance_cutoff = float(distance_cutoff)
angle_cutoff = float(angle_cutoff)
# decide which indices to present to user
sga = SpacegroupAnalyzer(struct)
symm_struct = sga.get_symmetrized_structure()
inequivalent_indices = [
indices[0] for indices in symm_struct.equivalent_indices
]
wyckoffs = symm_struct.wyckoff_symbols
lgf = LocalGeometryFinder()
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(
maximum_distance_factor=distance_cutoff + 0.01,
only_indices=inequivalent_indices,
)
strategy = SimplestChemenvStrategy(distance_cutoff=distance_cutoff,
angle_cutoff=angle_cutoff)
lse = LightStructureEnvironments.from_structure_environments(
strategy=strategy, structure_environments=se)
all_ce = AllCoordinationGeometries()
envs = []
unknown_sites = []
for index, wyckoff in zip(inequivalent_indices, wyckoffs):
datalist = {
"Site": struct[index].species_string,
"Wyckoff Label": wyckoff,
}
if not lse.neighbors_sets[index]:
unknown_sites.append(
f"{struct[index].species_string} ({wyckoff})")
continue
# represent the local environment as a molecule
mol = Molecule.from_sites(
[struct[index]] +
lse.neighbors_sets[index][0].neighb_sites)
mol = mol.get_centered_molecule()
mg = MoleculeGraph.with_empty_graph(molecule=mol)
for i in range(1, len(mol)):
mg.add_edge(0, i)
view = html.Div(
[
StructureMoleculeComponent(
struct_or_mol=mg,
static=True,
id=
f"{struct.composition.reduced_formula}_site_{index}",
scene_settings={
"enableZoom": False,
"defaultZoom": 0.6
},
).all_layouts["struct"]
],
style={
"width": "300px",
"height": "300px"
},
)
env = lse.coordination_environments[index]
co = all_ce.get_geometry_from_mp_symbol(env[0]["ce_symbol"])
name = co.name
if co.alternative_names:
name += f" (also known as {', '.join(co.alternative_names)})"
datalist.update({
"Environment":
name,
"IUPAC Symbol":
co.IUPAC_symbol_str,
get_tooltip(
"CSM",
'"Continuous Symmetry Measure," a measure of how symmetrical a '
"local environment is from most symmetrical at 0% to least "
"symmetrical at 100%",
):
f"{env[0]['csm']:.2f}%",
"Interactive View":
view,
})
envs.append(get_data_list(datalist))
# TODO: switch to tiles?
envs_grouped = [envs[i:i + 2] for i in range(0, len(envs), 2)]
analysis_contents = []
for env_group in envs_grouped:
analysis_contents.append(
Columns([Column(e, size=6) for e in env_group]))
if unknown_sites:
unknown_sites = html.Strong(
f"The following sites were not identified: {', '.join(unknown_sites)}. "
f"Please try changing the distance or angle cut-offs to identify these sites."
)
else:
unknown_sites = html.Span()
return html.Div(
[html.Div(analysis_contents),
html.Br(), unknown_sites])
