def test_register_with_parent(self):
with self.subTest(msg='test simple case, no additions'):
parent = PerfectZeolite.make('BEA')
child = Zeolite.make('BEA')
child = child.retag_self()
child.register_with_parent(parent)
self.assertEqual(parent.index_mapper, child.index_mapper)
self.assertEqual(parent, child.parent_zeotype)
self.assertIn(child.name, child.index_mapper.names)
with self.subTest(msg='test additions'):
parent = PerfectZeolite.make('BEA')
additions_dict = copy.deepcopy(parent.additions)
child = Zeolite.make('BEA')
child = child.add_atoms(
Atoms("H2", positions=[[0, 0, 0], [1, 1, 1]]),
'H2').delete_atoms([1, 2, 3, 4])
ads_map = child.build_additions_map()
child.additions = additions_dict
child = child.retag_self()
child.register_with_parent(parent, ads_map)
self.assertEqual(parent.index_mapper, child.index_mapper)
self.assertEqual(parent, child.parent_zeotype)
self.assertIn(child.name, child.index_mapper.names)
name_list = []
for key in ads_map:
name_list.extend(list(ads_map[key]))
for name in name_list:
self.assertIn(name, child.index_mapper.names)
def main():
# input_data_dir = '/Users/dda/Box/Kulkarni/data/sn_bea_tmpo_structures/'
# output_data_dir = '/Users/dda/Box/Kulkarni/data/sn_bea_tmpo_structures/output'
# make sure to add / at end of path name to avoid annoying bug
input_data_dir = '/Users/dda/Desktop/t29_tmpo_fix/'
output_data_dir = '/Users/dda/Desktop/t29_tmpo_fix/output/'
glob_cmd = os.path.join(input_data_dir, '**/*.traj')
traj_files = glob.glob(glob_cmd, recursive=True)
print(traj_files)
for traj_file in traj_files:
z = PerfectZeolite(read(traj_file))
tmpo = find_tmpo(z)
tin_index = [a.index for a in z if a.symbol == 'Sn'][0]
cluster_indices = Cluster.get_oh_cluster_multi_t_sites(z, [tin_index])
if len(tmpo) != 0:
cluster_indices = list(set(cluster_indices).union(set(tmpo)))
else:
cluster_indices = list(cluster_indices)
if None in cluster_indices:
cluster_indices.remove(None) # fixes bug that shouldn't exist
print(cluster_indices)
cluster, od = z.get_cluster(cluster_indices=cluster_indices)
cluster = cluster.cap_atoms()
folder_path = traj_file.split(input_data_dir)[-1].split(
os.path.basename(traj_file))[0]
output_dir_path = os.path.join(output_data_dir, folder_path)
output_filepath = os.path.join(output_dir_path, 'cluster.traj')
Path(output_dir_path).mkdir(exist_ok=True, parents=True)
write(output_filepath, cluster)
print("wrote cluster to ", output_filepath)
def __init__(self,
iza_code=None,
optimized_zeolite_path=None,
user_input_path=None):
""" This is an extra-framework class
:param iza_code: 3 letter code for the zeolite structures (IZA database)
"""
if iza_code is not None:
self.EFzeolite = Zeolite.make(iza_code)
if optimized_zeolite_path is not None:
read_vasp(optimized_zeolite_path, Zeolite.make(iza_code))
if user_input_path is not None:
# self.EFzeolite = read(user_input_path, '0')
self.EFzeolite = Zeolite(
PerfectZeolite.build_from_cif_with_labels(
filepath=user_input_path))
self.t_site_indices = {}
self.t_site_indices_count = {}
self.traj_1Al = []
self.traj_2Al = []
self.count_all_Al_pairs = 0
self.TM_list = ['Pt', 'Cu', 'Co', 'Pd', 'Fe', 'Cr', 'Rh', 'Ru']
self.dict_1Al_replaced = {}
self.dict_2Al_replaced = {}
self.T_site_pair = []
self.T_index_pair = []
def main():
cif_dir = "/Users/dda/Code/MAZE-sim/data/BEA.cif"
zeolite = PerfectZeolite.build_from_cif_with_labels(cif_dir)
print('t_site_to_atom_indices', zeolite._site_to_atom_indices)
print('atom_indices_to_t_site', zeolite._atom_indices_to_site)
atom_types = zeolite.get_atom_types()
for key, val in atom_types.items():
print(key, val)
indices, count = zeolite.count_elements()
print('atom type count', dict(count))
def test_init_with_no_arguments(self):
my_zeotype = PerfectZeolite()
# tests inheritance
self.assertIsInstance(my_zeotype, PerfectZeolite)
self.assertIsInstance(my_zeotype, Atoms)
# tests empty list attributes
# tests corretly defined parameters
self.assertEqual(my_zeotype._site_to_atom_indices, None)
self.assertEqual(my_zeotype._atom_indices_to_site, None)
self.assertEqual('parent', my_zeotype.name)
self.assertEqual(my_zeotype.parent_zeotype, my_zeotype)
self.assertNotEqual(my_zeotype.index_mapper, None)
import os
from maze.zeolite import PerfectZeolite
from maze.io_zeolite import *
if __name__ == "__main__":
data_path = '/Users/dda/Code/MAZE-sim/data/'
cif_path = os.path.join(data_path, 'BEA.cif')
output_path = os.path.join(data_path, 'my_first_zeotype')
my_zeotype = PerfectZeolite.build_from_cif_with_labels(cif_path)
print(my_zeotype.index_mapper.main_index)
cluster, od = my_zeotype.get_cluster(1, 10, 10)
# data_dir = os.path.join(Path(os.getcwd()).parent, 'data')
# output_traj = os.path.join(data_dir, 'test.traj')
# cif_dir = os.path.join(data_dir, 'BEA.cif')
# zeolite = Zeotype.build_from_cif_with_labels(cif_dir)
save_zeolites(output_path, [my_zeotype, cluster, od])
new_dict = read_zeotypes(output_path + '.zeo')
print(new_dict)
print(new_dict['parent'])
print(new_dict['parent'].index_mapper.main_index)
# Trajectory(output_traj,'w', zeolite)
def __init__(self, atoms):
self.TM_list = ['Pt', 'Cu', 'Co', 'Pd', 'Fe', 'Cr', 'Rh', 'Ru']
self.dict_EF = {}
self.atoms = PerfectZeolite(atoms)
class ExtraFrameworkAnalyzer(object):
def __init__(self, atoms):
self.TM_list = ['Pt', 'Cu', 'Co', 'Pd', 'Fe', 'Cr', 'Rh', 'Ru']
self.dict_EF = {}
self.atoms = PerfectZeolite(atoms)
@property
def EF_bond_vectors(self):
return self.get_all_bonds()
@property
def EF_angles(self):
return self.get_all_angles()
@staticmethod
def recentering_atoms(atoms, pos_to_center):
""" This function recenters the atoms object by translating the the input position "pos_to_center" to the center
of the cell.
:param atoms: zeolite backbone with two Al inserted
:param pos_to_center: some positions to be centered
:return: recentered atoms object, translation vector
"""
vec_translate = np.matmul([0.5, 0.5, 0.5],
atoms.get_cell()) - pos_to_center
atoms.translate(vec_translate)
atoms.wrap()
return atoms, vec_translate
"""
def get_extraframework_atoms(self):
#TODO: MORE GENERAL EXTRA FRAMEWORK DETECTION (CUFRRENTLY LIMITED TO TM-O-TM)
index_EF_TM = [a.index for a in self.atoms if a.symbol in self.TM_list]
index_Al = [a.index for a in self.atoms if a.symbol == 'Al']
assert len(index_EF_TM) == 2
assert len(index_Al) == 2
# self.atoms.update_nl(1.2) need larger cutoff for tracking ZOCu oxygens
TM_neigh_list = np.concatenate((self.atoms.neighbor_list.get_neighbors(index_EF_TM[0])[0],
self.atoms.neighbor_list.get_neighbors(index_EF_TM[1])[0]))
Al_neigh_list = np.concatenate((self.atoms.neighbor_list.get_neighbors(index_Al[0])[0],
self.atoms.neighbor_list.get_neighbors(index_Al[1])[0]))
# print(TM_neigh_list, Al_neigh_list)
# This is wrong! Not always return desired O index!
centering_o = [[x for x in TM_neigh_list if list(TM_neigh_list).count(x) > 1][0]]
# print(centering_o)
o_between_T_Cu = [val for val in TM_neigh_list if val in Al_neigh_list and self.atoms[val].symbol == 'O']
# print(o_between_T_Cu)
self.centering_atom_index = centering_o[0]
assert len(centering_o) == 1
assert self.atoms[centering_o].symbols == 'O'
EF_indices = [index_EF_TM]
EF_indices.extend(centering_o)
EF_symbols = [self.atoms[index_EF_TM[0]].symbol]
EF_symbols.extend('O')
self.EF_indices = list(centering_o)
self.EF_indices.extend([value for value in index_EF_TM])
for count, index in enumerate(EF_indices):
self.dict_EF_atoms[EF_symbols[count]] = index
self.o_between_T_Cu = o_between_T_Cu
# self.dict_EF_atoms['OZ'] = self.o_between_T_Cu
"""
def get_extraframework_cluster(self, predefined_centering_o=None):
"""
extract extra-framework cluster including Cu-O-Cu, 2 Al, and 8 O around the Als (13 atoms total)
:param predefined_centering_o: get the mode of all possible centering O index by training a bunch of
configurations for the same zeolite, to remove bias.
"""
index_EF_TM = [a.index for a in self.atoms if a.symbol in self.TM_list]
index_Al = [a.index for a in self.atoms if a.symbol == 'Al']
Al_neigh_list = np.concatenate(
(self.atoms.neighbor_list.get_neighbors(index_Al[0])[0],
self.atoms.neighbor_list.get_neighbors(index_Al[1])[0]))
Al_neigh_list = [
x for x in Al_neigh_list if self.atoms[x].symbol == 'O'
]
if predefined_centering_o is not None:
centering_o = copy.copy(predefined_centering_o)
else:
TM_neigh_list = np.concatenate(
(self.atoms.neighbor_list.get_neighbors(index_EF_TM[0])[0],
self.atoms.neighbor_list.get_neighbors(index_EF_TM[1])[0]))
centering_o = [[
x for x in TM_neigh_list
if list(TM_neigh_list).count(x) > 1 and x not in Al_neigh_list
][0]]
assert len(index_EF_TM) == 2
assert len(index_Al) == 2
assert len(centering_o) == 1
assert len(Al_neigh_list) == 8
return Al_neigh_list + index_Al + index_EF_TM + centering_o
"""
def get_extraframework_cluster(self):
# extraframework atoms, 2 Al and surrounding 8 O
index_EF_TM = [a.index for a in self.atoms if a.symbol in self.TM_list]
index_Al = [a.index for a in self.atoms if a.symbol == 'Al']
assert len(index_EF_TM) == 2
assert len(index_Al) == 2
TM_neigh_list = np.concatenate((self.atoms.neighbor_list.get_neighbors(index_EF_TM[0])[0],
self.atoms.neighbor_list.get_neighbors(index_EF_TM[1])[0]))
Al_neigh_list = np.concatenate((self.atoms.neighbor_list.get_neighbors(index_Al[0])[0],
self.atoms.neighbor_list.get_neighbors(index_Al[1])[0]))
centering_o = [288] #[[x for x in TM_neigh_list if list(TM_neigh_list).count(x) > 1][0]]
self.centering_atom_index = centering_o[0]
assert len(centering_o) == 1
assert self.atoms[centering_o].symbols == 'O'
self.EF_indices = list(centering_o)
self.EF_indices.extend([value for value in index_EF_TM])
return np.unique(list(Al_neigh_list) + centering_o + index_Al + index_EF_TM)
"""
def get_O_index_between_atoms(self,
index_1,
index_2,
scale=3.0,
O_count=2):
# find the closest O in between two atoms since nl of ASE is so annoying
self.atoms.update_nl(scale)
nl_1 = self.atoms.neighbor_list.get_neighbors(index_1)[0]
nl_2 = self.atoms.neighbor_list.get_neighbors(index_2)[0]
index_O = [
val for val in nl_1
if val in nl_2 and self.atoms[val].symbol == 'O'
]
index_list = []
dist_list = []
for index in index_O:
index_list.append(index)
dist_list.append(
0.5 * (self.atoms.get_distance(index_1, index, mic=True) +
self.atoms.get_distance(index_2, index, mic=True)))
unsorted_dist_list = copy.copy(dist_list)
dist_list.sort()
closed_O_index = []
if O_count == 1:
for index, element in enumerate(unsorted_dist_list):
if element == dist_list[0]:
closed_O_index.append(index_list[index])
else:
for index, element in enumerate(unsorted_dist_list):
if element == dist_list[0]:
closed_O_index.append(index_list[index])
if element == dist_list[1]:
closed_O_index.append(index_list[index])
return closed_O_index
def get_extraframework(self):
index_Al = [a.index for a in self.atoms if a.symbol == 'Al']
index_Cu = [a.index for a in self.atoms if a.symbol == 'Cu']
index_Al1, index_Al2 = index_Al[0], index_Al[1]
if self.atoms.get_distance(index_Al1, index_Cu[0],
mic=True) < self.atoms.get_distance(
index_Al1, index_Cu[1], mic=True):
index_Cu1, index_Cu2 = index_Cu[0], index_Cu[1]
else:
index_Cu1, index_Cu2 = index_Cu[1], index_Cu[0]
centering_O = [
288
] # [108] # self.get_O_index_between_atoms(index_Cu1, index_Cu2, scale=0.85, O_count=1)
Cu1_O_neigh = self.get_O_index_between_atoms(index_Al1, index_Cu1)
Cu2_O_neigh = self.get_O_index_between_atoms(index_Al2, index_Cu2)
self.dict_EF['Cu1'] = [index_Cu1, [index_Al1] + centering_O
] # [index_Cu1, Cu1_O_neigh+centering_O]
self.dict_EF['Cu2'] = [index_Cu2, [index_Al2] + centering_O
] # [index_Cu2, Cu2_O_neigh+centering_O]
self.dict_EF['O'] = [centering_O[0], [index_Cu1, index_Cu2]]
def get_all_bonds(self):
dict_EF_bonds = {}
for atom_tag, index_list in self.dict_EF.items():
atom_index = index_list[0]
neighbor_index = index_list[1]
d_vec = []
d_mag = []
for index in neighbor_index:
d_vec.append(
self.atoms.get_distance(index,
atom_index,
mic=True,
vector=True))
d_mag.append(
self.atoms.get_distance(index,
atom_index,
mic=True,
vector=False))
dict_EF_bonds[atom_tag] = [d_vec, d_mag]
return dict_EF_bonds
def get_all_angles(self):
dict_EF_angles = {}
for atom_tag, index_list in self.dict_EF.items():
atom_index = index_list[0]
"""
neighbor_index = index_list[1][0:2]
if 'Cu' in atom_tag:
angle = []
for index in neighbor_index:
angle.append(self.atoms.get_angle(index, atom_index, index_list[1][2], mic=True) / 180 * np.pi) # O, Cu, O
else:
angle = [self.atoms.get_angle(neighbor_index[0], atom_index, neighbor_index[1], mic=True) / 180 * np.pi]
"""
neighbor_index = index_list[1]
angle = [
self.atoms.get_angle(
neighbor_index[0], atom_index, neighbor_index[1], mic=True)
/ 180 * np.pi
]
dict_EF_angles[atom_tag] = angle
return dict_EF_angles
def get_angle_force_dir(self):
angle_dir = []
dict_EF_bonds = self.get_all_bonds()
for atom_tag, val in dict_EF_bonds.items():
vector = val[0]
angle_dir.append(-0.5 * (vector[0] + vector[1]))
return angle_dir
def get_forces(self):
dict_EF_forces = {}
for atom_tag, index_list in self.dict_EF.items():
atom_index = index_list[0]
f_vec = self.atoms.calc.results['forces'][
atom_index] # self.atoms.get_forces()[atom_index]
f_mag = np.linalg.norm(f_vec)
dict_EF_forces[atom_tag] = [f_vec, f_mag]
return dict_EF_forces
@staticmethod
def morse_force(r, a, e, rm):
return 2 * a * e * np.exp(-a * (r - rm)) * (1 - np.exp(-a * (r - rm)))
@staticmethod
def harmonic(theta, k, k1, theta_o):
return 2 * k * (theta - theta_o) + 3 * k1 * (theta - theta_o)**2
def get_predicted_forces(self, param):
O_param = param[0]
Cu_param = param[1]
dict_EF_predicted_forces = {}
dict_EF_bonds = self.get_all_bonds()
dict_EF_angles = self.get_all_angles()
angle_dir = self.get_angle_force_dir()
dict_morse = {}
for atom_tag, dist_list in dict_EF_bonds.items():
d_vec, d_mag, f = [], [], [0, 0, 0]
for vec, mag in zip(dist_list[0], dist_list[1]):
d_vec.append(vec)
d_mag.append(mag)
if 'Cu' in atom_tag:
my_param = Cu_param
f += self.morse_force(
d_mag[0], *
my_param[0:3]) * d_vec[0] / d_mag[0] # for Cu-O-Z bond
f += self.morse_force(
d_mag[1], *
my_param[6:9]) * d_vec[1] / d_mag[1] # for Cu-O-Cu bond
if 'O' in atom_tag:
my_param = O_param
for count, vec in enumerate(d_vec):
f += self.morse_force(d_mag[count], *
my_param[0:3]) * vec / d_mag[count]
dict_morse[atom_tag] = f
for index, (atom_tag, angle_list) in enumerate(dict_EF_angles.items()):
if 'Cu' in atom_tag:
my_param = Cu_param[3:6]
else:
my_param = O_param[3:6]
f = np.array(
self.harmonic(angle_list[0], *my_param) *
angle_dir[index]) / np.linalg.norm(angle_dir[index])
dict_EF_predicted_forces[atom_tag] = dict_morse[atom_tag] + f
return dict_EF_predicted_forces
