def changeCore(parent):
"""
Modify the core
"""
clus = parent
eleNames, eleNums, natoms, stride, eleRadii = get_data(clus)
CoM(clus)
inout = ran.choice([1, 2]) # inout = 1 muttpe: + core; inout = 2 muttype: - core
if inout == 1:
nout = int(0.2 * natoms)
if nout < 1:
nout = 1
icenter = ran.randrange(nout) + 1
R0 = [0.0, 0.0, 0.0]
clus = sortR0(clus, R0)
clus[-icenter].position = [0.1, 0.0, 0.0]
clus = fixOverlap(clus)
elif inout == 2:
ncore = int(0.1 * natoms)
if ncore < 1:
ncore = 1
iout = ran.randrange(ncore)
R0 = [0.0, 0.0, 0.0]
clus = sortR0(clus, R0)
del clus[iout]
clus = addAtoms(clus, eleNames, eleNums, eleRadii)
clus = fixOverlap(clus)
return clus
def tunnel(parent):
"""
Tunnel one of the atoms farthest from the center to
the other side of the cluster
"""
clus = parent
natoms = len(clus)
CoM(clus)
w = []
for atom in clus:
ele = atom.symbol
x, y, z = atom.position
r = np.sqrt(x * x + y * y + z * z)
w.append([r, ele, x, y, z])
w.sort()
for i in range(natoms):
clus[i].symbol = w[i][1]
clus[i].x = w[i][2]
clus[i].y = w[i][3]
clus[i].z = w[i][4]
nat = int(round(0.75 * natoms))
atomNum = ran.randrange(nat, natoms)
x, y, z = clus[atomNum].x, clus[atomNum].y, clus[atomNum].z
clus[atomNum].x, clus[atomNum].y, clus[atomNum].z = -x, -y, -z
clus = fixOverlap(clus)
return clus
def partialInversion(parent):
"""
Choose a fragment with 30% of the cluster atoms
nearest to a randomly chosen atom and invert the
structure with respect to its geometrical center
"""
clus = parent
natoms = len(clus)
CoM(clus)
nInvert = int(round(0.3 * natoms))
mAtom = ran.randrange(natoms)
R0 = clus.get_positions()[mAtom]
clus = sortR0(clus, R0)
fc = np.array([0.0, 0.0, 0.0])
for i in range(nInvert):
r = clus.get_positions()[i]
fc += r / nInvert
for i in range(nInvert):
x, y, z = (
clus.get_positions()[i][0],
clus.get_positions()[i][1],
clus.get_positions()[i][2],
)
r = np.array([x, y, z])
ri = 2 * fc - r
clus[i].x = ri[0]
clus[i].y = ri[1]
clus[i].z = ri[2]
clus = fixOverlap(clus)
return clus
def twist(parent):
"""
Twist the cluster
"""
clus = parent
CoM(clus)
natoms = len(clus)
phi = ran.uniform(0, 2 * np.pi)
psi = ran.uniform(0, np.pi)
vx = np.cos(phi) * np.sin(psi)
vy = np.sin(phi) * np.sin(psi)
vz = np.cos(psi)
vec = [vx, vy, vz]
v = np.array(vec)
w = []
for atom in clus:
ele = atom.symbol
x, y, z = atom.position
r = np.array([x, y, z])
proj = np.dot(r, v)
w.append([proj, ele, x, y, z])
w.sort()
for i in range(len(clus)):
clus[i].symbol = w[i][1]
clus[i].position = w[i][2], w[i][3], w[i][4]
part = int(round(0.3 * natoms))
nrot = ran.randrange(part, natoms - part)
a = ran.uniform(np.pi / 6, 11 * np.pi / 6)
for i in range(nrot):
ele = clus[i].symbol
x, y, z = clus[i].position
rotY = y * np.cos(a) - z * np.sin(a)
rotZ = y * np.sin(a) + z * np.cos(a)
clus[i].symbol = ele
clus[i].x, clus[i].y, clus[i].z = x, rotY, rotZ
clus = fixOverlap(clus)
return clus
def rotate_mut(parent):
"""
Randomly rotate 25%, 50%, 75% of cluster atoms
"""
clus = parent
natoms = len(clus)
CoM(clus)
a = ran.uniform(0, 2 * np.pi)
phi = ran.uniform(0, 2 * np.pi)
psi = ran.uniform(0, np.pi)
ux = np.cos(phi) * np.sin(psi)
uy = np.sin(phi) * np.sin(psi)
uz = np.cos(psi)
w = 1.0 - np.cos(a)
rot11 = ux * ux * w + np.cos(a)
rot12 = ux * uy * w + uz * np.sin(a)
rot13 = ux * uz * w - uy * np.sin(a)
rot21 = uy * ux * w - uz * np.sin(a)
rot22 = uy * uy * w + np.cos(a)
rot23 = uy * uz * w + ux * np.sin(a)
rot31 = uz * ux * w + uy * np.sin(a)
rot32 = uz * uy * w - ux * np.sin(a)
rot33 = uz * uz * w + np.cos(a)
n = ran.choice([0.25, 0.50, 0.75])
rotateNum = int(round(n * natoms))
atomList = ran.sample(range(natoms), rotateNum)
for i in atomList:
ele = clus[i].symbol
x, y, z = clus[i].position
rotX = rot11 * x + rot12 * y + rot13 * z
rotY = rot21 * x + rot22 * y + rot23 * z
rotZ = rot31 * x + rot32 * y + rot33 * z
clus[i].x, clus[i].y, clus[i].z = rotX, rotY, rotZ
clus = fixOverlap(clus)
return clus
def rattle_mut(parent):
"""
Choose one atom and move 50% or 75% of the cluster atoms
nearest to that atom a distance between 0 and +/- its radius
"""
clus = parent
CoM(clus)
natoms = len(clus)
ele_list = clus.get_chemical_symbols()
radList = [covalent_radii[atomic_numbers[ele]] for ele in ele_list]
n = ran.choice([0.50, 0.75])
nMove = int(round(n * natoms))
mAtom = ran.randrange(natoms)
ele0 = clus[mAtom].symbol
x0, y0, z0 = clus[mAtom].position
w = []
for i in range(natoms):
ele = clus[i].symbol
x, y, z = clus[i].position
dx = x - x0
dy = y - y0
dz = z - z0
dr = np.sqrt(x ** 2 + y ** 2 + z ** 2)
w.append([dr, ele, x, y, z])
w.sort()
for i in range(natoms):
clus[i].symbol = w[i][1]
clus[i].position = w[i][2], w[i][3], w[i][4]
for i in range(nMove):
dis = radList[i]
clus[i].x += ran.uniform(-dis, dis)
clus[i].y += ran.uniform(-dis, dis)
clus[i].z += ran.uniform(-dis, dis)
clus = fixOverlap(clus)
return clus
def skin(parent):
"""
Keep 80% of the cluster atoms and relocate the remaining
"""
clus = parent
eleNames, eleNums, natoms, stride, eleRadii = get_data(clus)
CoM(clus)
nfix = int(round(0.8 * natoms))
R0 = [0.0, 0.0, 0.0]
clus = sortR0(clus, R0)
core_pos = []
core_ele = []
for i in range(nfix):
x, y, z = clus[i].position
core_pos.append((x, y, z))
ele = clus[i].symbol
core_ele.append(ele)
core = Atoms(core_ele, core_pos)
clus = addAtoms(core, eleNames, eleNums, eleRadii)
clus = fixOverlap(clus)
return clus
def homotop(parent):
"""
Choose pair of different elements to swap
"""
clus = parent
CoM(clus)
eleNames, eleNums, natoms, stride, eleRadii = get_data(clus)
eles = ran.sample(eleNames, 2)
ele1_index = []
ele2_index = []
for i in clus:
if i.symbol == eles[0]:
ele1_index.append(i.index)
if i.symbol == eles[1]:
ele2_index.append(i.index)
ele1_position = ran.choice(ele1_index)
ele2_position = ran.choice(ele2_index)
clus.positions[[ele1_position, ele2_position]] = clus.positions[
[ele2_position, ele1_position]
]
clus = fixOverlap(clus)
return clus