def interpolate(self, point, cart=False):
"""
Calculates the value at `point` using trilinear interpolation.
Arguments:
point: point to evaluate the value at.
Keyword Arguments:
cart: If True, the point is taken as a cartesian coordinate. If
not, it is assumed to be in fractional coordinates. default=False.
"""
if cart:
point = self.cart_to_coord(point)
point = utils.wrap(point)
x0, y0, z0 = (int(np.floor(point[0] * self.mesh[0])),
int(np.floor(point[1] * self.mesh[1])),
int(np.floor(point[2] * self.mesh[2])))
x, y, z = ((point[0] * self.mesh[0]) % 1,
(point[1] * self.mesh[1]) % 1,
(point[2] * self.mesh[2]) % 1)
x1, y1, z1 = ((x0 + 1) % self.mesh[0], (y0 + 1) % self.mesh[1],
(z0 + 1) % self.mesh[2])
interp_val = (self.data[x0, y0, z0] * (1 - x) * (1 - y) * (1 - z) +
self.data[x1, y0, z0] * x * (1 - y) * (1 - z) +
self.data[x0, y1, z0] * (1 - x) * y * (1 - z) +
self.data[x0, y0, z1] * (1 - x) * (1 - y) * z +
self.data[x1, y1, z0] * x * y * (1 - z) +
self.data[x1, y0, z1] * x * (1 - y) * z +
self.data[x0, y1, z1] * (1 - x) * y * z +
self.data[x1, y1, z1] * x * y * z)
return interp_val
def interpolate(self, point, cart=False):
"""
Calculates the value at `point` using trilinear interpolation.
Arguments:
point: point to evaluate the value at.
Keyword Arguments:
cart: If True, the point is taken as a cartesian coordinate. If
not, it is assumed to be in fractional coordinates. default=False.
"""
if cart:
point = self.cart_to_coord(point)
point = utils.wrap(point)
x0,y0,z0 = ( int(np.floor(point[0]*self.mesh[0])),
int(np.floor(point[1]*self.mesh[1])),
int(np.floor(point[2]*self.mesh[2])) )
x,y,z = ( (point[0]*self.mesh[0]) % 1,
(point[1]*self.mesh[1]) % 1,
(point[2]*self.mesh[2]) % 1)
x1,y1,z1 = ( (x0+1) % self.mesh[0],
(y0+1) % self.mesh[1],
(z0+1) % self.mesh[2] )
interp_val = ( self.data[x0,y0,z0]*(1-x)*(1-y)*(1-z) +
self.data[x1,y0,z0]*x*(1-y)*(1-z) +
self.data[x0,y1,z0]*(1-x)*y*(1-z) +
self.data[x0,y0,z1]*(1-x)*(1-y)*z +
self.data[x1,y1,z0]*x*y*(1-z) +
self.data[x1,y0,z1]*x*(1-y)*z +
self.data[x0,y1,z1]*(1-x)*y*z +
self.data[x1,y1,z1]*x*y*z )
return interp_val
def equivalent_sites(self, point, tol=1e-3):
equiv = []
for rot, trans in zip(self.rotations, self.translations):
new = utils.wrap(np.dot(rot, point) + trans)
if not any([ all([ abs(o-n) < tol for o,n in zip(old, new)])
for old in equiv]):
equiv.append(new)
return equiv
def equivalent_sites(self, point, tol=1e-3):
equiv = []
for rot, trans in zip(self.rotations, self.translations):
new = utils.wrap(np.dot(rot, point) + trans)
if not any([ all([ abs(o-n) < tol for o,n in zip(old, new)])
for old in equiv]):
equiv.append(new)
return equiv
def cart_to_coord(self, cart):
return utils.wrap(np.dot(self.inv.T, cart))
def ind_to_coord(self, ind):
"""
Converts an [i,j,k] index to [x,y,z] frational coordinate.
"""
return utils.wrap(self.spacing * ind)
def cart_to_coord(self, cart):
return utils.wrap(np.dot(self.inv.T, cart))
def ind_to_coord(self, ind):
"""
Converts an [i,j,k] index to [x,y,z] frational coordinate.
"""
return utils.wrap(self.spacing*ind)