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
Exemple #2
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    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
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 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
Exemple #4
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 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)
Exemple #7
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 def cart_to_coord(self, cart):
     return utils.wrap(np.dot(self.inv.T, cart))
Exemple #8
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 def ind_to_coord(self, ind):
     """
     Converts an [i,j,k] index to [x,y,z] frational coordinate.
     """
     return utils.wrap(self.spacing*ind)