def __init__(self, wp, coordinate, specie=1):
self.position = np.array(coordinate)
self.specie = Element(specie).short_name
self.multiplicity = wp.multiplicity
self.wp = wp
self.PBC = wp.PBC
self.update(coordinate)
def get_box(self):
"""
Given a molecule, find a minimum orthorhombic box containing it.
Size is calculated using min and max x, y, and z values,
plus the padding defined by the vdw radius
For best results, call oriented_molecule first.
Args:
mol: a pymatgen Molecule object. Should be oriented along its principle axes.
Returns:
a Box object
"""
mol, P = reoriented_molecule(self.mol)
minx, miny, minz, maxx, maxy, maxz = 0.0, 0.0, 0.0, 0.0, 0.0, 0.0
for p in mol:
x, y, z = p.coords
r = Element(p.species_string).vdw_radius
if x - r < minx:
minx = x - r
if y - r < miny:
miny = y - r
if z - r < minz:
minz = z - r
if x + r > maxx:
maxx = x + r
if y + r > maxy:
maxy = y + r
if z + r > maxz:
maxz = z + r
self.box = Box(minx, maxx, miny, maxy, minz, maxz)
self.axes = P
def estimate_volume(self):
"""
Estimates the volume of a unit cell based on the number and types of ions.
Assumes each atom takes up a sphere with radius equal to its covalent bond
radius.
Returns:
a float value for the estimated volume
"""
volume = 0
for numIon, specie in zip(self.numIons, self.species):
r = random.uniform(
Element(specie).covalent_radius,
Element(specie).vdw_radius)
volume += numIon * 4 / 3 * np.pi * r**3
return self.factor * volume
def get_tol(self, specie1, specie2):
"""
Returns the tolerance between two species.
Args:
specie1, specie2: the atomic number (int or float), name (str), symbol (str),
an Element object, or a pymatgen Specie object
Returns:
the tolerance between the provided pair of atomic species
"""
if self.prototype == "single_value":
return self.matrix[0][0]
index1 = Element.number_from_specie(specie1)
index2 = Element.number_from_specie(specie2)
if index1 is not None and index2 is not None:
return self.matrix[index1][index2]
else:
return None
def print_all(self):
print("--Tol_matrix class object--")
print(" Prototype: " + str(self.prototype))
print(" Atomic radius type: " + str(self.radius_type))
print(" Radius scaling factor: " + str(self.f))
if self.prototype == "single value":
print(" Custom tolerance value: " + str(self.matrix([0][0])))
else:
if self.custom_values == []:
print(" Custom tolerance values: None")
else:
print(" Custom tolerance values:")
for tup in self.custom_values:
name1 = str(Element(tup[0]).short_name)
name2 = str(Element(tup[1]).short_name)
# print(" " + name1+ ", " + name2 + ": " +str(self.get_tol(tup[0],tup[1])))
s += "\n{:s}-{:s}: {:6.3f}".format(
name1, name2, self.get_tol(tup[0], tup[1]))
print(s)
def set_tol(self, specie1, specie2, value):
"""
Sets the distance tolerance between two species.
Args:
specie1, specie2: the atomic number (int or float), name (str), symbol (str),
an Element object, or a pymatgen Specie object
value:
the tolerance (in Angstroms) to set to
"""
index1 = Element.number_from_specie(specie1)
index2 = Element.number_from_specie(specie2)
if index1 is None or index2 is None:
return
self.matrix[index1][index2] = float(value)
if index1 != index2:
self.matrix[index2][index1] = float(value)
if (index1, index2) not in self.custom_values and (
index2,
index1,
) not in self.custom_values:
larger = max(index1, index2)
smaller = min(index1, index2)
self.custom_values.append((smaller, larger))
def atom_scatter(self, crystal):
""" N*M array; N: atoms, M: N_hkl"""
f = np.zeros([sum(crystal.composition), len(self.d_hkl)])
d0 = 1/2/self.d_hkl
count = 0
for i, ele in enumerate(crystal.atom_type):
c = Element(ele).scatter
f_tmp = c[0]*np.exp(-c[4]*d0) + \
c[1]*np.exp(-c[5]*d0) + \
c[2]*np.exp(-c[6]*d0) + \
c[3]*np.exp(-c[7]*d0) + c[8]
for j in range(count,count+crystal.composition[i]):
f[j] = f_tmp
count += crystal.composition[i]
self.f = f
def read_molecule(mol, name):
x = np.transpose([mol.record["coords"][0]["conformers"][0]["x"]])
y = np.transpose([mol.record["coords"][0]["conformers"][0]["y"]])
z = np.transpose([mol.record["coords"][0]["conformers"][0]["z"]])
xyz = np.concatenate((x, y, z), axis=1)
numbers = mol.record["atoms"]["element"]
elements = [Element(i).short_name for i in numbers]
volume = mol.volume_3d
pubchemid = mol.cid
molecule = {
"name": name,
"elements": elements,
"xyz": xyz,
"volume": volume,
"pubchem id": pubchemid,
}
return molecule
def __init__(self,
wp=None,
coordinate=None,
specie=1,
diag=False,
search=False):
self.position = np.array(coordinate)
self.specie = Element(specie).short_name
self.diag = diag
self.wp = wp
if self.diag:
self.wp.diagonalize_symops()
#self.position = project_point(self.position, wp[0])
self._get_dof()
self.PBC = self.wp.PBC
self.multiplicity = self.wp.multiplicity
if search:
self.search_position()
self.update()
def intensity(self, crystal):
"""
This function calculates all that is necessary to find the intensities.
This scheme is based off of pymatgen
Needs improvement from different correction factors.
"""
d0 = (1 / 2 / self.d_hkl)**2
# obtiain scattering parameters, atomic numbers, and occus (need to look into occus)
coeffs = []
zs = []
for elem in crystal.get_chemical_symbols():
if elem == 'D':
elem = 'H'
c = ATOMIC_SCATTERING_PARAMS[elem]
z = Element(elem).z
coeffs.append(c)
zs.append(z)
coeffs = np.array(coeffs)
self.peaks = {}
two_thetas = []
# self.march_parameter = 1
TWO_THETA_TOL = 1e-5 # tolerance to find repeating angles
SCALED_INTENSITY_TOL = 1e-5 # threshold for intensities
for hkl, s2, theta, d_hkl in zip(self.hkl_list, d0, self.theta,
self.d_hkl):
# calculate the scattering factor sf
g_dot_r = np.dot(crystal.get_scaled_positions(),
np.transpose([hkl])).T[0]
sf = zs - 41.78214 * s2 * np.sum(
coeffs[:, :, 0] * np.exp(-coeffs[:, :, 1] * s2), axis=1)
# calculate the structure factor f
f = np.sum(sf * np.exp(2j * np.pi * g_dot_r))
# calculate the lorentz polarization factor lf
lf = (1 + np.cos(2 * theta)**2) / (np.sin(theta)**2 *
np.cos(theta))
# calculate the preferred orientation factor
if self.preferred_orientation != False:
G = self.march_parameter
po = ((G * np.cos(theta))**2 + 1 / G * np.sin(theta)**2)**(-3 /
2)
else:
po = 1
# calculate the intensity I
I = (f * f.conjugate()).real
# calculate 2*theta
two_theta = np.degrees(2 * theta)
# find where the scattered angles are equal
ind = np.where(
np.abs(np.subtract(two_thetas, two_theta)) < TWO_THETA_TOL)
# append intensity, hkl plane, and thetas to lists
if len(ind[0]) > 0:
self.peaks[two_thetas[ind[0][0]]][0] += I * lf * po
self.peaks[two_thetas[ind[0][0]]][1].append(tuple(hkl))
else:
self.peaks[two_theta] = [I * lf * po, [tuple(hkl)], d_hkl]
two_thetas.append(two_theta)
# obtain important intensities (defined by SCALED_INTENSITY_TOL)
# and corresponding 2*theta, hkl plane + multiplicity, and d_hkl
max_intensity = max([v[0] for v in self.peaks.values()])
x = []
y = []
hkls = []
d_hkls = []
count = 0
for k in sorted(self.peaks.keys()):
count += 1
v = self.peaks[k]
fam = self.get_unique_families(v[1])
if v[0] / max_intensity * 100 > SCALED_INTENSITY_TOL:
x.append(k)
y.append(v[0])
hkls.append([{
"hkl": hkl,
"multiplicity": mult
} for hkl, mult in fam.items()])
d_hkls.append(v[2])
self.theta2 = x
self.xrd_intensity = y
self.hkl_labels = hkls
self.d_hkls = d_hkls
def test_modules():
print("====== Testing functionality for pyXtal version 0.1dev ======")
global failed_package
failed_package = False # Record if errors occur at any level
reset()
print("Importing sys...")
try:
import sys
print("Success!")
except Exception as e:
fail(e)
sys.exit(0)
print("Importing numpy...")
try:
import numpy as np
print("Success!")
except Exception as e:
fail(e)
sys.exit(0)
I = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]])
print("Importing pymatgen...")
try:
import pymatgen
print("Success!")
except Exception as e:
fail(e)
sys.exit(0)
try:
from pymatgen.core.operations import SymmOp
except Exception as e:
fail(e)
sys.exit(0)
print("Importing pandas...")
try:
import pandas
print("Success!")
except Exception as e:
fail(e)
sys.exit(0)
print("Importing spglib...")
try:
import spglib
print("Success!")
except Exception as e:
fail(e)
sys.exit(0)
print("Importing openbabel...")
try:
import ase
print("Success!")
except:
print(
"Error: could not import openbabel. Try reinstalling the package.")
print("Importing pyxtal...")
try:
import pyxtal
print("Success!")
except Exception as e:
fail(e)
sys.exit(0)
print("=== Testing modules ===")
# =====database.element=====
print("pyxtal.database.element")
reset()
try:
import pyxtal.database.element
except Exception as e:
fail(e)
print(" class Element")
try:
from pyxtal.database.element import Element
except Exception as e:
fail(e)
if passed():
for i in range(1, 95):
if passed():
try:
ele = Element(i)
except:
fail("Could not access Element # " + str(i))
try:
y = ele.sf
y = ele.z
y = ele.short_name
y = ele.long_name
y = ele.valence
y = ele.valence_electrons
y = ele.covalent_radius
y = ele.vdw_radius
y = ele.get_all(0)
except:
fail("Could not access attribute for element # " + str(i))
try:
ele.all_z()
ele.all_short_names()
ele.all_long_names()
ele.all_valences()
ele.all_valence_electrons()
ele.all_covalent_radii()
ele.all_vdw_radii()
except:
fail("Could not access class methods")
check()
# =====database.hall=====
print("pyxtal.database.hall")
reset()
try:
import pyxtal.database.hall
except Exception as e:
fail(e)
print(" hall_from_hm")
try:
from pyxtal.database.hall import hall_from_hm
except Exception as e:
fail(e)
if passed():
for i in range(1, 230):
if passed():
try:
hall_from_hm(i)
except:
fail("Could not access hm # " + str(i))
check()
# =====database.collection=====
print("pyxtal.database.collection")
reset()
try:
import pyxtal.database.collection
except Exception as e:
fail(e)
print(" Collection")
try:
from pyxtal.database.collection import Collection
except Exception as e:
fail(e)
if passed():
for i in range(1, 230):
if passed():
try:
molecule_collection = Collection("molecules")
except:
fail("Could not access hm # " + str(i))
check()
# =====operations=====
print("pyxtal.operations")
reset()
try:
import pyxtal.operations
except Exception as e:
fail(e)
print(" random_vector")
try:
from pyxtal.operations import random_vector
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
random_vector()
except Exception as e:
fail(e)
check()
print(" angle")
try:
from pyxtal.operations import angle
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
v1 = random_vector()
v2 = random_vector()
angle(v1, v2)
except Exception as e:
fail(e)
check()
print(" random_shear_matrix")
try:
from pyxtal.operations import random_shear_matrix
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
random_shear_matrix()
except Exception as e:
fail(e)
check()
print(" is_orthogonal")
try:
from pyxtal.operations import is_orthogonal
except Exception as e:
fail(e)
if passed():
try:
a = is_orthogonal([[1, 0, 0], [0, 1, 0], [0, 0, 1]])
b = is_orthogonal([[0, 0, 1], [1, 0, 0], [1, 0, 0]])
if a is True and b is False:
pass
else:
fail()
except Exception as e:
fail(e)
check()
print(" aa2matrix")
try:
from pyxtal.operations import aa2matrix
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
aa2matrix(1, 1, random=True)
except Exception as e:
fail(e)
check()
print(" matrix2aa")
try:
from pyxtal.operations import matrix2aa
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
m = aa2matrix(1, 1, random=True)
aa = matrix2aa(m)
except Exception as e:
fail(e)
check()
print(" rotate_vector")
try:
from pyxtal.operations import rotate_vector
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
v1 = random_vector()
v2 = random_vector()
rotate_vector(v1, v2)
except Exception as e:
fail(e)
check()
print(" are_equal")
try:
from pyxtal.operations import are_equal
except Exception as e:
fail(e)
if passed():
try:
op1 = SymmOp.from_xyz_string("x,y,z")
op2 = SymmOp.from_xyz_string("x,y,z+1")
a = are_equal(op1, op2, PBC=[0, 0, 1])
b = are_equal(op1, op2, PBC=[1, 0, 0])
if a is True and b is False:
pass
else:
fail()
except Exception as e:
fail(e)
check()
print(" class OperationAnalyzer")
try:
from pyxtal.operations import OperationAnalyzer
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
m = aa2matrix(1, 1, random=True)
t = random_vector()
op1 = SymmOp.from_rotation_and_translation(m, t)
OperationAnalyzer(op1)
except Exception as e:
fail(e)
check()
print(" class Orientation")
try:
from pyxtal.operations import Orientation
except Exception as e:
fail(e)
if passed():
try:
for i in range(10):
v1 = random_vector()
c1 = random_vector()
o = Orientation.from_constraint(v1, c1)
except Exception as e:
fail(e)
check()
# =====symmetry=====
print("pyxtal.symmetry")
reset()
try:
import pyxtal.symmetry
except Exception as e:
fail(e)
print(" get_wyckoffs (may take a moment)")
try:
from pyxtal.symmetry import get_wyckoffs
except Exception as e:
fail(e)
if passed():
try:
for i in [1, 2, 229, 230]:
get_wyckoffs(i)
get_wyckoffs(i, organized=True)
except:
fail(" Could not access Wyckoff positions for space group # " +
str(i))
check()
print(" get_wyckoff_symmetry (may take a moment)")
try:
from pyxtal.symmetry import get_wyckoff_symmetry
except Exception as e:
fail(e)
if passed():
try:
for i in [1, 2, 229, 230]:
get_wyckoff_symmetry(i)
get_wyckoff_symmetry(i, molecular=True)
except:
fail("Could not access Wyckoff symmetry for space group # " +
str(i))
check()
print(" get_wyckoffs_generators (may take a moment)")
try:
from pyxtal.symmetry import get_wyckoff_generators
except Exception as e:
fail(e)
if passed():
try:
for i in [1, 2, 229, 230]:
get_wyckoff_generators(i)
except:
fail("Could not access Wyckoff generators for space group # " +
str(i))
check()
print(" letter_from_index")
try:
from pyxtal.symmetry import letter_from_index
except Exception as e:
fail(e)
if passed():
try:
if letter_from_index(0, get_wyckoffs(47)) == "A":
pass
else:
fail()
except Exception as e:
fail(e)
check()
print(" index_from_letter")
try:
from pyxtal.symmetry import index_from_letter
except Exception as e:
fail(e)
if passed():
try:
if index_from_letter("A", get_wyckoffs(47)) == 0:
pass
else:
fail()
except Exception as e:
fail(e)
check()
print(" jk_from_i")
try:
from pyxtal.symmetry import jk_from_i
except Exception as e:
fail(e)
if passed():
try:
w = get_wyckoffs(2, organized=True)
j, k = jk_from_i(1, w)
if j == 1 and k == 0:
pass
else:
print(j, k)
fail()
except Exception as e:
fail(e)
check()
print(" i_from_jk")
try:
from pyxtal.symmetry import i_from_jk
except Exception as e:
fail(e)
if passed():
try:
w = get_wyckoffs(2, organized=True)
j, k = jk_from_i(1, w)
i = i_from_jk(j, k, w)
if i == 1:
pass
else:
print(j, k)
fail()
except Exception as e:
fail(e)
check()
print(" ss_string_from_ops")
try:
from pyxtal.symmetry import ss_string_from_ops
except Exception as e:
fail(e)
if passed():
try:
strings = ["1", "4 . .", "2 3 ."]
for i, sg in enumerate([1, 75, 195]):
ops = get_wyckoffs(sg)[0]
ss_string_from_ops(ops, sg, dim=3)
except Exception as e:
fail(e)
check()
print(" Wyckoff_position")
try:
from pyxtal.symmetry import Wyckoff_position
except Exception as e:
fail(e)
if passed():
try:
wp = Wyckoff_position.from_group_and_index(20, 1)
except Exception as e:
fail(e)
check()
print(" Group")
try:
from pyxtal.symmetry import Group
except Exception as e:
fail(e)
if passed():
try:
g3 = Group(230)
g2 = Group(80, dim=2)
g1 = Group(75, dim=1)
except Exception as e:
fail(e)
check()
# =====crystal=====
print("pyxtal.crystal")
reset()
try:
import pyxtal.crystal
except Exception as e:
fail(e)
print(" random_crystal")
try:
from pyxtal.crystal import random_crystal
except Exception as e:
fail(e)
if passed():
try:
c = random_crystal(1, ["H"], [1], 10.0)
if c.valid is True:
pass
else:
fail()
except Exception as e:
fail(e)
check()
print(" random_crystal_2D")
try:
from pyxtal.crystal import random_crystal_2D
except Exception as e:
fail(e)
if passed():
try:
c = random_crystal_2D(1, ["H"], [1], 10.0)
if c.valid is True:
pass
else:
fail()
except Exception as e:
fail(e)
check()
# =====molecule=====
print("pyxtal.molecule")
reset()
try:
import pyxtal.molecule
except Exception as e:
fail(e)
check()
print(" Collections")
try:
from pyxtal.molecule import mol_from_collection
except Exception as e:
fail(e)
if passed():
try:
h2o = mol_from_collection("H2O")
ch4 = mol_from_collection("CH4")
except Exception as e:
fail(e)
print(" get_inertia_tensor")
try:
from pyxtal.molecule import get_inertia_tensor
except Exception as e:
fail(e)
if passed():
try:
get_inertia_tensor(h2o)
get_inertia_tensor(ch4)
except Exception as e:
fail(e)
check()
print(" get_moment_of_inertia")
try:
from pyxtal.molecule import get_moment_of_inertia
except Exception as e:
fail(e)
if passed():
try:
v = random_vector()
get_moment_of_inertia(h2o, v)
get_moment_of_inertia(ch4, v)
except Exception as e:
fail(e)
check()
print(" reoriented_molecule")
try:
from pyxtal.molecule import reoriented_molecule
except Exception as e:
fail(e)
if passed():
try:
reoriented_molecule(h2o)
reoriented_molecule(ch4)
except Exception as e:
fail(e)
check()
print(" orientation_in_wyckoff_position")
try:
from pyxtal.molecule import orientation_in_wyckoff_position
except Exception as e:
fail(e)
if passed():
try:
w = get_wyckoffs(20)
ws = get_wyckoff_symmetry(20, molecular=True)
wp = Wyckoff_position.from_group_and_index(20, 1)
orientation_in_wyckoff_position(h2o, wp)
orientation_in_wyckoff_position(ch4, wp)
except Exception as e:
fail(e)
check()
# =====molecular_crystal=====
print("pyxtal.molecular_crystal")
reset()
try:
import pyxtal.crystal
except Exception as e:
fail(e)
print(" molecular_crystal")
try:
from pyxtal.molecular_crystal import molecular_crystal
except Exception as e:
fail(e)
if passed():
try:
c = molecular_crystal(1, ["H2O"], [1], 10.0)
if c.valid is True:
pass
else:
fail()
except Exception as e:
fail(e)
check()
print(" molecular_crystal_2D")
try:
from pyxtal.molecular_crystal import molecular_crystal_2D
except Exception as e:
fail(e)
if passed():
try:
c = molecular_crystal_2D(1, ["H2O"], [1], 10.0)
if c.valid is True:
pass
else:
fail()
except Exception as e:
fail(e)
check()
end(condition=2)
def __getitem__(self, index):
new_index = Element.number_from_specie(index)
return self.matrix[index]
def __init__(self, *tuples, prototype="atomic", factor=1.0):
f = factor
self.prototype = prototype
if prototype == "atomic":
f *= 0.5
attrindex = 5
self.radius_type = "covalent"
elif prototype == "molecular":
attrindex = 5
self.radius_type = "covalent"
f *= 1.2
elif prototype == "metallic":
attrindex = 7
self.radius_type = "metallic"
f *= 0.5
else:
self.radius_type = "N/A"
self.f = f
H = Element("H")
m = [[0.0] * (len(H.elements_list) + 1)]
for i, tup1 in enumerate(H.elements_list):
m.append([0.0])
for j, tup2 in enumerate(H.elements_list):
# Get the appropriate atomic radii
if tup1[attrindex] is None:
if tup1[5] is None:
val1 = None
else:
# Use the covalent radius
val1 = tup1[5]
else:
val1 = tup1[attrindex]
if tup2[attrindex] is None:
if tup2[5] is None:
val2 = None
else:
# Use the covalent radius
val2 = tup1[5]
else:
val2 = tup2[attrindex]
if val1 is not None and val2 is not None:
m[-1].append(f * (val1 + val2))
else:
# If no radius is found for either atom, set tolerance to None
m[-1].append(None)
self.matrix = np.array(
m
) # A symmetric np matrix storing the tolerance between specie pairs
self.custom_values = (
[]
) # A list of tuples storing which species pair tolerances have custom values
try:
for tup in tuples:
self.set_tol(*tup)
except:
printx(
"Error: Could not set custom tolerance value(s).\n" +
"All custom entries should be entered using the following form:\n"
+
"(specie1, specie2, value), where value is the tolerance in Angstroms.",
priority=1,
)
self.radius_list = []
for i in range(len(self.matrix)):
if i == 0:
continue
x = self.get_tol(i, i)
self.radius_list.append(x)