nxs-analysis-tools 0.0.35__py3-none-any.whl → 0.0.36__py3-none-any.whl

nxs_analysis_tools/pairdistribution.py

@@ -3,20 +3,89 @@ Tools for generating single crystal pair distribution functions.
 """
 import time
 import os
+import gc
+import math
 from scipy import ndimage
+import scipy
 import matplotlib.pyplot as plt
 from matplotlib.transforms import Affine2D
 from nexusformat.nexus import nxsave, NXroot, NXentry, NXdata, NXfield
 import numpy as np
-from .datareduction import plot_slice, reciprocal_lattice_params, Padder
+from astropy.convolution import Kernel, convolve_fft
+import pyfftw
+from .datareduction import plot_slice, reciprocal_lattice_params, Padder, \
+    array_to_nxdata
+
 
 class Symmetrizer2D:
     """
     A class for symmetrizing 2D datasets.
+
+    The `Symmetrizer2D` class provides functionality to apply symmetry
+    operations such as rotation and mirroring to 2D datasets.
+
+    Attributes
+    ----------
+    mirror_axis : int or None
+        The axis along which mirroring is performed. Default is None, meaning
+        no mirroring is applied.
+    symmetrized : NXdata or None
+        The symmetrized dataset after applying the symmetrization operations.
+        Default is None until symmetrization is performed.
+    wedges : NXdata or None
+        The wedges extracted from the dataset based on the angular limits.
+        Default is None until symmetrization is performed.
+    rotations : int or None
+        The number of rotations needed to reconstruct the full dataset from
+        a single wedge. Default is None until parameters are set.
+    transform : Affine2D or None
+        The transformation matrix used for skewing and scaling the dataset.
+        Default is None until parameters are set.
+    mirror : bool or None
+        Indicates whether mirroring is performed during symmetrization.
+        Default is None until parameters are set.
+    skew_angle : float or None
+        The skew angle (in degrees) between the principal axes of the plane
+         to be symmetrized. Default is None until parameters are set.
+    theta_max : float or None
+        The maximum angle (in degrees) for symmetrization. Default is None
+         until parameters are set.
+    theta_min : float or None
+        The minimum angle (in degrees) for symmetrization. Default is None
+         until parameters are set.
+    wedge : NXdata or None
+        The dataset wedge used in the symmetrization process. Default is
+         None until symmetrization is performed.
+    symmetrization_mask : NXdata or None
+        The mask used for selecting the region of the dataset to be symmetrized.
+         Default is None until symmetrization is performed.
+
+    Methods
+    -------
+    __init__(**kwargs):
+        Initializes the Symmetrizer2D object and optionally sets the parameters
+         using `set_parameters`.
+    set_parameters(theta_min, theta_max, lattice_angle=90, mirror=True, mirror_axis=0):
+        Sets the parameters for the symmetrization operation, including angle limits,
+         lattice angle, and mirroring options.
+    symmetrize_2d(data):
+        Symmetrizes a 2D dataset based on the set parameters.
+    test(data, **kwargs):
+        Performs a test visualization of the symmetrization process, displaying the
+         original data, mask, wedge, and symmetrized result.
     """
     symmetrization_mask: NXdata
 
     def __init__(self, **kwargs):
+        """
+        Initializes the Symmetrizer2D object.
+
+        Parameters
+        ----------
+        **kwargs : dict, optional
+            Keyword arguments that can be passed to the `set_parameters` method to
+             set the symmetrization parameters during initialization.
+        """
         self.mirror_axis = None
         self.symmetrized = None
         self.wedges = None
@@ -32,7 +101,8 @@ class Symmetrizer2D:
 
     def set_parameters(self, theta_min, theta_max, lattice_angle=90, mirror=True, mirror_axis=0):
         """
-        Sets the parameters for the symmetrization operation.
+        Sets the parameters for the symmetrization operation, and calculates the
+         required transformations and rotations.
 
         Parameters
         ----------
@@ -41,7 +111,8 @@ class Symmetrizer2D:
         theta_max : float
             The maximum angle in degrees for symmetrization.
         lattice_angle : float, optional
-            The angle in degrees between the two principal axes of the plane to be symmetrized (default: 90).
+            The angle in degrees between the two principal axes of the plane to be
+             symmetrized (default: 90).
         mirror : bool, optional
             If True, perform mirroring during symmetrization (default: True).
         mirror_axis : int, optional
@@ -79,7 +150,8 @@ class Symmetrizer2D:
 
     def symmetrize_2d(self, data):
         """
-        Symmetrizes a 2D dataset based on the set parameters.
+        Symmetrizes a 2D dataset based on the set parameters, applying padding
+         to prevent rotation cutoff and handling overlapping pixels.
 
         Parameters
         ----------
@@ -98,9 +170,10 @@ class Symmetrizer2D:
         t = self.transform
         rotations = self.rotations
 
-        # Pad the dataset so that rotations don't get cutoff if they extend past the extent of the dataset
+        # Pad the dataset so that rotations don't get cutoff if they extend
+        # past the extent of the dataset
         p = Padder(data)
-        padding = tuple([len(data[axis]) for axis in data.axes])
+        padding = tuple(len(data[axis]) for axis in data.axes)
         data_padded = p.pad(padding)
 
         # Define axes that span the plane to be transformed
@@ -113,18 +186,24 @@ class Symmetrizer2D:
         # Calculate the angle for each data point
         theta = np.arctan2(q1.reshape((-1, 1)), q2.reshape((1, -1)))
         # Create a boolean array for the range of angles
-        symmetrization_mask = np.logical_and(theta >= theta_min * np.pi / 180, theta <= theta_max * np.pi / 180)
-        self.symmetrization_mask = NXdata(NXfield(p.unpad(symmetrization_mask), name='mask'),
-                                          (data[data.axes[0]], data[data.axes[1]]))
-
-        self.wedge = NXdata(NXfield(p.unpad(counts * symmetrization_mask), name=data.signal),
-                            (data[data.axes[0]], data[data.axes[1]]))
+        symmetrization_mask = np.logical_and(theta >= theta_min * np.pi / 180,
+                                             theta <= theta_max * np.pi / 180)
+        self.symmetrization_mask = NXdata(NXfield(p.unpad(symmetrization_mask),
+                                                  name='mask'),
+                                          (data[data.axes[0]], data[data.axes[1]])
+                                          )
+
+        self.wedge = NXdata(NXfield(p.unpad(counts * symmetrization_mask),
+                                    name=data.signal),
+                            (data[data.axes[0]], data[data.axes[1]])
+                            )
 
         # Scale and skew counts
         skew_angle_adj = 90 - self.skew_angle
         counts_skew = ndimage.affine_transform(counts,
                                                t.inverted().get_matrix()[:2, :2],
-                                               offset=[counts.shape[0] / 2 * np.sin(skew_angle_adj * np.pi / 180), 0],
+                                               offset=[counts.shape[0] / 2
+                                                       * np.sin(skew_angle_adj * np.pi / 180), 0],
                                                order=0,
                                                )
         scale1 = np.cos(skew_angle_adj * np.pi / 180)
@@ -143,7 +222,7 @@ class Symmetrizer2D:
 
         # Reconstruct full dataset from wedge
         reconstructed = np.zeros(counts.shape)
-        for n in range(0, rotations):
+        for _ in range(0, rotations):
             # The following are attempts to combine images with minimal overlapping pixels
             reconstructed += wedge
             # reconstructed = np.where(reconstructed == 0, reconstructed + wedge, reconstructed)
@@ -156,28 +235,33 @@ class Symmetrizer2D:
         if mirror:
             # The following are attempts to combine images with minimal overlapping pixels
             reconstructed = np.where(reconstructed == 0,
-                                     reconstructed + np.flip(reconstructed, axis=mirror_axis), reconstructed)
+                                     reconstructed + np.flip(reconstructed, axis=mirror_axis),
+                                     reconstructed)
             # reconstructed += np.flip(reconstructed, axis=0)
 
         # self.rotated_and_mirrored = NXdata(NXfield(reconstructed, name=data.signal),
         #                                    (q1, q2))
 
         reconstructed = ndimage.affine_transform(reconstructed,
-                                                 Affine2D().scale(scale2, 1).inverted().get_matrix()[:2, :2],
+                                                 Affine2D().scale(
+                                                     scale2, 1
+                                                 ).inverted().get_matrix()[:2, :2],
                                                  offset=[-(1 - scale2) * counts.shape[
                                                      0] / 2 / scale2, 0],
                                                  order=0,
                                                  )
         reconstructed = ndimage.affine_transform(reconstructed,
-                                                 Affine2D().scale(scale1,
-                                                                  1).inverted().get_matrix()[:2, :2],
+                                                 Affine2D().scale(
+                                                     scale1, 1
+                                                 ).inverted().get_matrix()[:2, :2],
                                                  offset=[-(1 - scale1) * counts.shape[
                                                      0] / 2 / scale1, 0],
                                                  order=0,
                                                  )
         reconstructed = ndimage.affine_transform(reconstructed,
                                                  t.get_matrix()[:2, :2],
-                                                 offset=[(-counts.shape[0] / 2 * np.sin(skew_angle_adj * np.pi / 180)),
+                                                 offset=[(-counts.shape[0] / 2
+                                                          * np.sin(skew_angle_adj * np.pi / 180)),
                                                          0],
                                                  order=0,
                                                  )
@@ -185,7 +269,8 @@ class Symmetrizer2D:
         reconstructed_unpadded = p.unpad(reconstructed)
 
         # Fix any overlapping pixels by truncating counts to max
-        reconstructed_unpadded[reconstructed_unpadded > data[data.signal].nxdata.max()] = data[data.signal].nxdata.max()
+        reconstructed_unpadded[reconstructed_unpadded > data[data.signal].nxdata.max()] \
+            = data[data.signal].nxdata.max()
 
         symmetrized = NXdata(NXfield(reconstructed_unpadded, name=data.signal),
                              (data[data.axes[0]],
@@ -195,7 +280,8 @@ class Symmetrizer2D:
 
     def test(self, data, **kwargs):
         """
-        Performs a test visualization of the symmetrization process.
+        Performs a test visualization of the symmetrization process to help assess
+         the effect of the parameters.
 
         Parameters
         ----------
@@ -209,12 +295,13 @@ class Symmetrizer2D:
         fig : Figure
             The matplotlib Figure object that contains the test visualization plot.
         axesarr : ndarray
-            The numpy array of Axes objects representing the subplots in the test visualization.
+            The numpy array of Axes objects representing the subplots in the test
+             visualization.
 
         Notes
         -----
-        This method uses the `symmetrize_2d` method to perform the symmetrization on the input data and visualize
-        the process.
+        This method uses the `symmetrize_2d` method to perform the symmetrization on
+         the input data and visualize the process.
 
         The test visualization plot includes the following subplots:
         - Subplot 1: The original dataset.
@@ -224,7 +311,7 @@ class Symmetrizer2D:
 
         Example usage:
         ```
-        s = Scissors()
+        s = Symmetrizer2D()
         s.set_parameters(theta_min, theta_max, skew_angle, mirror)
         s.test(data)
         ```
@@ -244,18 +331,24 @@ class Symmetrizer2D:
 
 class Symmetrizer3D:
     """
-    A class to symmetrize 3D datasets.
+    A class to symmetrize 3D datasets by performing sequential 2D symmetrization on
+     different planes.
+
+    This class applies 2D symmetrization on the three principal planes of a 3D dataset,
+    effectively enhancing the symmetry of the data across all axes.
     """
 
     def __init__(self, data=None):
         """
-        Initialize the Symmetrizer3D object.
+        Initialize the Symmetrizer3D object with an optional 3D dataset.
+
+        If data is provided, the corresponding q-vectors and planes are automatically
+         set up for symmetrization.
 
         Parameters
         ----------
         data : NXdata, optional
             The input 3D dataset to be symmetrized.
-
         """
 
         self.a, self.b, self.c, self.al, self.be, self.ga = [None] * 6
@@ -282,13 +375,12 @@ class Symmetrizer3D:
 
     def set_data(self, data):
         """
-        Sets the data to be symmetrized.
+        Sets the 3D dataset to be symmetrized and updates the corresponding q-vectors and planes.
 
         Parameters
         ----------
         data : NXdata
             The input 3D dataset to be symmetrized.
-
         """
         self.data = data
         self.q1 = data[data.axes[0]]
@@ -303,20 +395,33 @@ class Symmetrizer3D:
         print("Plane 3: " + self.plane3)
 
     def set_lattice_params(self, lattice_params):
+        """
+        Sets the lattice parameters and calculates the reciprocal lattice parameters.
+
+        Parameters
+        ----------
+        lattice_params : tuple of float
+            The lattice parameters (a, b, c, alpha, beta, gamma) in real space.
+        """
         self.a, self.b, self.c, self.al, self.be, self.ga = lattice_params
         self.lattice_params = lattice_params
         self.reciprocal_lattice_params = reciprocal_lattice_params(lattice_params)
-        self.a_star, self.b_star, self.c_star, self.al_star, self.be_star, self.ga_star = self.reciprocal_lattice_params
+        self.a_star, self.b_star, self.c_star, \
+            self.al_star, self.be_star, self.ga_star = self.reciprocal_lattice_params
 
     def symmetrize(self):
         """
-        Perform the symmetrization of the 3D dataset.
+        Perform the symmetrization of the 3D dataset by sequentially applying
+         2D symmetrization on the three principal planes.
+
+        This method symmetrizes the dataset on the three principal planes
+         (q1-q2, q1-q3, q2-q3) and handles any negative values that might result
+          from the symmetrization process.
 
         Returns
         -------
         symmetrized : NXdata
             The symmetrized 3D dataset.
-
         """
         starttime = time.time()
         data = self.data
@@ -324,48 +429,49 @@ class Symmetrizer3D:
         out_array = np.zeros(data[data.signal].shape)
 
         print('Symmetrizing ' + self.plane1 + ' planes...')
-        for k in range(0, len(q3)):
-            print('Symmetrizing ' + q3.nxname + '=' + "{:.02f}".format(q3[k]) + "...", end='\r')
+        for k, value in enumerate(q3):
+            print(f'Symmetrizing {q3.nxname}={value:.02f}...', end='\r')
             data_symmetrized = self.plane1symmetrizer.symmetrize_2d(data[:, :, k])
             out_array[:, :, k] = data_symmetrized[data.signal].nxdata
         print('\nSymmetrized ' + self.plane1 + ' planes.')
 
         print('Symmetrizing ' + self.plane2 + ' planes...')
-        for j in range(0, len(q2)):
-            print('Symmetrizing ' + q2.nxname + '=' + "{:.02f}".format(q2[j]) + "...", end='\r')
+        for j, value in enumerate(q2):
+            print(f'Symmetrizing {q2.nxname}={value:.02f}...', end='\r')
             data_symmetrized = self.plane2symmetrizer.symmetrize_2d(
-                NXdata(NXfield(out_array[:, j, :], name=data.signal),
-                       (q1, q3)))
+                NXdata(NXfield(out_array[:, j, :], name=data.signal), (q1, q3))
+            )
             out_array[:, j, :] = data_symmetrized[data.signal].nxdata
         print('\nSymmetrized ' + self.plane2 + ' planes.')
 
         print('Symmetrizing ' + self.plane3 + ' planes...')
-        for i in range(0, len(q1)):
-            print('Symmetrizing ' + q1.nxname + '=' + "{:.02f}".format(q1[i]) + "...", end='\r')
+        for i, value in enumerate(q1):
+            print(f'Symmetrizing {q1.nxname}={value:.02f}...', end='\r')
             data_symmetrized = self.plane3symmetrizer.symmetrize_2d(
-                NXdata(NXfield(out_array[i, :, :], name=data.signal),
-                       (q2, q3)))
+                NXdata(NXfield(out_array[i, :, :], name=data.signal), (q2, q3))
+            )
             out_array[i, :, :] = data_symmetrized[data.signal].nxdata
         print('\nSymmetrized ' + self.plane3 + ' planes.')
 
         out_array[out_array < 0] = 0
 
         stoptime = time.time()
-        print("\nSymmetriztaion finished in " + "{:.02f}".format((stoptime - starttime) / 60) + " minutes.")
+        print(f"\nSymmetrization finished in {((stoptime - starttime) / 60):.02f} minutes.")
 
-        self.symmetrized = NXdata(NXfield(out_array, name=data.signal), tuple([data[axis] for axis in data.axes]))
+        self.symmetrized = NXdata(NXfield(out_array, name=data.signal),
+                                  tuple(data[axis] for axis in data.axes))
 
         return self.symmetrized
 
     def save(self, fout_name=None):
         """
-        Save the symmetrized dataset to a file.
+        Save the symmetrized dataset to a NeXus file.
 
         Parameters
         ----------
         fout_name : str, optional
-            The name of the output file. If not provided, the default name 'symmetrized.nxs' will be used.
-
+            The name of the output file. If not provided,
+            the default name 'symmetrized.nxs' will be used.
         """
         print("Saving file...")
 
@@ -382,29 +488,34 @@ def generate_gaussian(H, K, L, amp, stddev, lattice_params, coeffs=None):
     """
     Generate a 3D Gaussian distribution.
 
+    This function creates a 3D Gaussian distribution in reciprocal space based
+     on the specified parameters.
+
     Parameters
     ----------
     H, K, L : ndarray
-        Arrays specifying the values of H, K, and L coordinates.
+        Arrays specifying the values of H, K, and L coordinates in reciprocal space.
     amp : float
         Amplitude of the Gaussian distribution.
     stddev : float
         Standard deviation of the Gaussian distribution.
     lattice_params : tuple
-        Tuple of lattice parameters (a, b, c, alpha, beta, gamma).
+        Tuple of lattice parameters (a, b, c, alpha, beta, gamma) for the
+         reciprocal lattice.
     coeffs : list, optional
-        Coefficients for the Gaussian expression, including cross-terms between axes. Default is [1, 0, 1, 0, 1, 0],
-        corresponding to (1*H**2 + 0*H*K + 1*K**2 + 0*K*L + 1*L**2 + 0*L*H)
+        Coefficients for the Gaussian expression, including cross-terms between axes.
+         Default is [1, 0, 1, 0, 1, 0],
+         corresponding to (1*H**2 + 0*H*K + 1*K**2 + 0*K*L + 1*L**2 + 0*L*H).
 
     Returns
     -------
     gaussian : ndarray
-        3D Gaussian distribution.
+        3D Gaussian distribution array.
     """
     if coeffs is None:
         coeffs = [1, 0, 1, 0, 1, 0]
     a, b, c, al, be, ga = lattice_params
-    a_, b_, c_, al_, be_, ga_ = reciprocal_lattice_params((a, b, c, al, be, ga))
+    a_, b_, c_, _, _, _ = reciprocal_lattice_params((a, b, c, al, be, ga))
     H, K, L = np.meshgrid(H, K, L, indexing='ij')
     gaussian = amp * np.exp(-(coeffs[0] * H ** 2 +
                               coeffs[1] * (b_ * a_ / (a_ ** 2)) * H * K +
@@ -420,10 +531,88 @@ def generate_gaussian(H, K, L, amp, stddev, lattice_params, coeffs=None):
 
 
 class Puncher:
+    """
+    A class for applying masks to 3D datasets, typically for data processing in reciprocal space.
+
+    This class provides methods for setting data, applying masks, and generating
+     masks based on various criteria. It can be used to "punch" or modify datasets
+      by setting specific regions to NaN according to the mask.
+
+    Attributes
+    ----------
+    punched : NXdata, optional
+        The dataset with regions modified (punched) based on the mask.
+    data : NXdata, optional
+        The input dataset to be processed.
+    HH, KK, LL : ndarray
+        Meshgrid arrays representing the H, K, and L coordinates in reciprocal space.
+    mask : ndarray, optional
+        The mask used for identifying and modifying specific regions in the dataset.
+    reciprocal_lattice_params : tuple, optional
+        The reciprocal lattice parameters derived from the lattice parameters.
+    lattice_params : tuple, optional
+        The lattice parameters (a, b, c, alpha, beta, gamma).
+    a, b, c, al, be, ga : float
+        Individual lattice parameters.
+    a_star, b_star, c_star, al_star, be_star, ga_star : float
+        Individual reciprocal lattice parameters.
+
+    Methods
+    -------
+    set_data(data)
+        Sets the dataset to be processed and initializes the coordinate arrays and mask.
+    set_lattice_params(lattice_params)
+        Sets the lattice parameters and computes the reciprocal lattice parameters.
+    add_mask(maskaddition)
+        Adds regions to the current mask using a logical OR operation.
+    subtract_mask(masksubtraction)
+        Removes regions from the current mask using a logical AND NOT operation.
+    generate_bragg_mask(punch_radius, coeffs=None, thresh=None)
+        Generates a mask for Bragg peaks based on a Gaussian distribution in
+         reciprocal space.
+    generate_intensity_mask(thresh, radius, verbose=True)
+        Generates a mask based on intensity thresholds, including a spherical
+         region around high-intensity points.
+    generate_mask_at_coord(coordinate, punch_radius, coeffs=None, thresh=None)
+        Generates a mask centered at a specific coordinate in reciprocal space
+         with a specified radius.
+    punch()
+        Applies the mask to the dataset, setting masked regions to NaN.
+    """
+
     def __init__(self):
+        """
+        Initialize the Puncher object.
+
+        This method sets up the initial state of the Puncher instance, including
+         attributes for storing the dataset, lattice parameters, and masks.
+          It prepares the object for further data processing and masking operations.
+
+        Attributes
+        ----------
+        punched : NXdata, optional
+            The dataset with modified (punched) regions, initialized as None.
+        data : NXdata, optional
+            The input dataset to be processed, initialized as None.
+        HH, KK, LL : ndarray, optional
+            Arrays representing the H, K, and L coordinates in reciprocal space,
+             initialized as None.
+        mask : ndarray, optional
+            The mask for identifying and modifying specific regions in the dataset,
+             initialized as None.
+        reciprocal_lattice_params : tuple, optional
+            The reciprocal lattice parameters, initialized as None.
+        lattice_params : tuple, optional
+            The lattice parameters (a, b, c, alpha, beta, gamma),
+             initialized as None.
+        a, b, c, al, be, ga : float
+            Individual lattice parameters, initialized as None.
+        a_star, b_star, c_star, al_star, be_star, ga_star : float
+            Individual reciprocal lattice parameters, initialized as None.
+        """
         self.punched = None
         self.data = None
-        self.H, self.K, self.L = [None] * 3
+        self.HH, self.KK, self.LL = [None] * 3
         self.mask = None
         self.reciprocal_lattice_params = None
         self.lattice_params = None
@@ -431,55 +620,178 @@ class Puncher:
         self.a_star, self.b_star, self.c_star, self.al_star, self.be_star, self.ga_star = [None] * 6
 
     def set_data(self, data):
+        """
+        Set the 3D dataset and initialize the mask if not already set.
+
+        Parameters
+        ----------
+        data : NXdata
+            The dataset to be processed.
+
+        Notes
+        -----
+        This method also sets up the H, K, and L coordinate grids for the dataset.
+        """
         self.data = data
         if self.mask is None:
             self.mask = np.zeros(data[data.signal].nxdata.shape)
-        self.H, self.K, self.L = np.meshgrid(data[data.axes[0]], data[data.axes[1]], data[data.axes[2]], indexing='ij')
+        self.HH, self.KK, self.LL = np.meshgrid(data[data.axes[0]],
+                                                data[data.axes[1]],
+                                                data[data.axes[2]],
+                                                indexing='ij')
 
     def set_lattice_params(self, lattice_params):
+        """
+        Set the lattice parameters and compute the reciprocal lattice parameters.
+
+        Parameters
+        ----------
+        lattice_params : tuple
+            Tuple of lattice parameters (a, b, c, alpha, beta, gamma).
+        """
         self.a, self.b, self.c, self.al, self.be, self.ga = lattice_params
         self.lattice_params = lattice_params
         self.reciprocal_lattice_params = reciprocal_lattice_params(lattice_params)
-        self.a_star, self.b_star, self.c_star, self.al_star, self.be_star, self.ga_star = self.reciprocal_lattice_params
+        self.a_star, self.b_star, self.c_star, \
+            self.al_star, self.be_star, self.ga_star = self.reciprocal_lattice_params
 
     def add_mask(self, maskaddition):
+        """
+        Add regions to the current mask using a logical OR operation.
+
+        Parameters
+        ----------
+        maskaddition : ndarray
+            The mask to be added.
+        """
         self.mask = np.logical_or(self.mask, maskaddition)
 
     def subtract_mask(self, masksubtraction):
+        """
+        Remove regions from the current mask using a logical AND NOT operation.
+
+        Parameters
+        ----------
+        masksubtraction : ndarray
+            The mask to be subtracted.
+        """
         self.mask = np.logical_and(self.mask, np.logical_not(masksubtraction))
 
     def generate_bragg_mask(self, punch_radius, coeffs=None, thresh=None):
+        """
+        Generate a mask for Bragg peaks.
+
+        Parameters
+        ----------
+        punch_radius : float
+            Radius for the Bragg peak mask.
+        coeffs : list, optional
+            Coefficients for the expression of the sphere to be removed around
+            each Bragg position, corresponding to coefficients for H, HK, K, KL, L, and LH terms.
+            Default is [1, 0, 1, 0, 1, 0].
+        thresh : float, optional
+            Intensity threshold for applying the mask.
+
+        Returns
+        -------
+        mask : ndarray
+            Boolean mask identifying the Bragg peaks.
+        """
         if coeffs is None:
             coeffs = [1, 0, 1, 0, 1, 0]
         data = self.data
-        H, K, L = self.H, self.K, self.L
-        a_, b_, c_, al_, be_, ga_ = self.reciprocal_lattice_params
+        H, K, L = self.HH, self.KK, self.LL
+        a_, b_, c_, _, _, _ = self.reciprocal_lattice_params
 
         mask = (coeffs[0] * (H - np.rint(H)) ** 2 +
                 coeffs[1] * (b_ * a_ / (a_ ** 2)) * (H - np.rint(H)) * (K - np.rint(K)) +
                 coeffs[2] * (b_ / a_) ** 2 * (K - np.rint(K)) ** 2 +
                 coeffs[3] * (b_ * c_ / (a_ ** 2)) * (K - np.rint(K)) * (L - np.rint(L)) +
                 coeffs[4] * (c_ / a_) ** 2 * (L - np.rint(L)) ** 2 +
-                coeffs[5] * (c_ * a_ / (a_ ** 2)) * (L - np.rint(L)) * (H - np.rint(H))) < punch_radius ** 2
+                coeffs[5] * (c_ * a_ / (a_ ** 2)) * (L - np.rint(L)) * (H - np.rint(H))) \
+               < punch_radius ** 2
 
         if thresh:
             mask = np.logical_and(mask, data[data.signal] > thresh)
 
         return mask
 
+    def generate_intensity_mask(self, thresh, radius, verbose=True):
+        """
+        Generate a mask based on intensity thresholds.
+
+        Parameters
+        ----------
+        thresh : float
+            Intensity threshold for creating the mask.
+        radius : int
+            Radius around high-intensity points to include in the mask.
+        verbose : bool, optional
+            Whether to print progress information.
+
+        Returns
+        -------
+        mask : ndarray
+            Boolean mask highlighting regions with high intensity.
+        """
+        data = self.data
+        counts = data[data.signal].nxdata
+        mask = np.zeros(counts.shape)
+
+        print(f"Shape of data is {counts.shape}") if verbose else None
+        for i in range(counts.shape[0]):
+            for j in range(counts.shape[1]):
+                for k in range(counts.shape[2]):
+                    if counts[i, j, k] > thresh:
+                        # Set the pixels within the sphere to NaN
+                        for x in range(max(i - radius, 0),
+                                       min(i + radius + 1, counts.shape[0])):
+                            for y in range(max(j - radius, 0),
+                                           min(j + radius + 1, counts.shape[1])):
+                                for z in range(max(k - radius, 0),
+                                               min(k + radius + 1, counts.shape[2])):
+                                    mask[x, y, z] = 1
+                        print(f"Found high intensity at ({i}, {j}, {k}).\t\t", end='\r') \
+                            if verbose else None
+        print("\nDone.")
+        return mask
+
     def generate_mask_at_coord(self, coordinate, punch_radius, coeffs=None, thresh=None):
+        """
+        Generate a mask centered at a specific coordinate.
+
+        Parameters
+        ----------
+        coordinate : tuple of float
+            Center coordinate (H, K, L) for the mask.
+        punch_radius : float
+            Radius for the mask.
+        coeffs : list, optional
+            Coefficients for the expression of the sphere to be removed around
+            each Bragg position,
+            corresponding to coefficients for H, HK, K, KL, L, and LH terms.
+            Default is [1, 0, 1, 0, 1, 0].
+        thresh : float, optional
+            Intensity threshold for applying the mask.
+
+        Returns
+        -------
+        mask : ndarray
+            Boolean mask for the specified coordinate.
+        """
         if coeffs is None:
             coeffs = [1, 0, 1, 0, 1, 0]
         data = self.data
-        H, K, L = self.H, self.K, self.L
-        a_, b_, c_, al_, be_, ga_ = self.reciprocal_lattice_params
+        H, K, L = self.HH, self.KK, self.LL
+        a_, b_, c_, _, _, _ = self.reciprocal_lattice_params
         centerH, centerK, centerL = coordinate
         mask = (coeffs[0] * (H - centerH) ** 2 +
                 coeffs[1] * (b_ * a_ / (a_ ** 2)) * (H - centerH) * (K - centerK) +
                 coeffs[2] * (b_ / a_) ** 2 * (K - centerK) ** 2 +
                 coeffs[3] * (b_ * c_ / (a_ ** 2)) * (K - centerK) * (L - centerL) +
                 coeffs[4] * (c_ / a_) ** 2 * (L - centerL) ** 2 +
-                coeffs[5] * (c_ * a_ / (a_ ** 2)) * (L - centerL) * (H - centerH)) < punch_radius ** 2
+                coeffs[5] * (c_ * a_ / (a_ ** 2)) * (L - centerL) * (H - centerH)) \
+               < punch_radius ** 2
 
         if thresh:
             mask = np.logical_and(mask, data[data.signal] > thresh)
@@ -487,99 +799,743 @@ class Puncher:
         return mask
 
     def punch(self):
-        data= self.data
-        self.punched = NXdata(NXfield(np.where(self.mask, np.nan, data[data.signal].nxdata), name=data.signal),
-                              (data[data.axes[0]],data[data.axes[1]],data[data.axes[2]]))
-        return self.punched
+        """
+        Apply the mask to the dataset, setting masked regions to NaN.
+
+        This method creates a new dataset where the masked regions are set to
+         NaN, effectively "punching" those regions.
+        """
+        data = self.data
+        self.punched = NXdata(NXfield(
+            np.where(self.mask, np.nan, data[data.signal].nxdata),
+            name=data.signal),
+            (data[data.axes[0]], data[data.axes[1]], data[data.axes[2]])
+        )
+
+
+def _round_up_to_odd_integer(value):
+    """
+    Round up a given number to the nearest odd integer.
+
+    This function takes a floating-point value and rounds it up to the smallest
+     odd integer that is greater than or equal to the given value.
+
+    Parameters
+    ----------
+    value : float
+        The input floating-point number to be rounded up.
+
+    Returns
+    -------
+    int
+        The nearest odd integer greater than or equal to the input value.
+
+    Examples
+    --------
+    >>> _round_up_to_odd_integer(4.2)
+    5
+
+    >>> _round_up_to_odd_integer(5.0)
+    5
+
+    >>> _round_up_to_odd_integer(6.7)
+    7
+    """
+    i = int(math.ceil(value))
+    if i % 2 == 0:
+        return i + 1
+
+    return i
+
+
+class Gaussian3DKernel(Kernel):
+    """
+    Initialize a 3D Gaussian kernel.
+
+    This constructor creates a 3D Gaussian kernel with the specified
+    standard deviation and size. The Gaussian kernel is generated based on
+    the provided coefficients and is then normalized.
+
+    Parameters
+    ----------
+    stddev : float
+        The standard deviation of the Gaussian distribution, which controls
+        the width of the kernel.
+
+    size : tuple of int
+        The dimensions of the kernel, given as (x_dim, y_dim, z_dim).
+
+    coeffs : list of float, optional
+        Coefficients for the Gaussian expression.
+        The default is [1, 0, 1, 0, 1, 0], corresponding to the Gaussian form:
+        (1 * X^2 + 0 * X * Y + 1 * Y^2 + 0 * Y * Z + 1 * Z^2 + 0 * Z * X).
+
+    **kwargs : keyword arguments
+        Additional keyword arguments passed to the parent class constructor.
+
+    Raises
+    ------
+    ValueError
+        If the dimensions in `size` are not positive integers.
+
+    Notes
+    -----
+    The kernel is generated over a grid that spans twice the size of
+    each dimension, and the resulting array is normalized.
+    """
+    _separable = True
+    _is_bool = False
+
+    def __init__(self, stddev, size, coeffs=None):
+        if not coeffs:
+            coeffs = [1, 0, 1, 0, 1, 0]
+        x_dim, y_dim, z_dim = size
+        x = np.linspace(-x_dim, x_dim, int(x_dim) + 1)
+        y = np.linspace(-y_dim, y_dim, int(y_dim) + 1)
+        z = np.linspacein(-z_dim, z_dim, int(z_dim) + 1)
+        X, Y, Z = np.meshgrid(x, y, z)
+        array = np.exp(-(coeffs[0] * X ** 2 +
+                         coeffs[1] * X * Y +
+                         coeffs[2] * Y ** 2 +
+                         coeffs[3] * Y * Z +
+                         coeffs[4] * Z ** 2 +
+                         coeffs[5] * Z * X) / (2 * stddev ** 2)
+                       )
+        self._default_size = _round_up_to_odd_integer(stddev)
+        super().__init__(array)
+        self.normalize()
+        self._truncation = np.abs(1. - self._array.sum())
+
+
+class Interpolator():
+    """
+    A class to perform data interpolation using convolution with a specified
+     kernel.
+
+    Attributes
+    ----------
+    interp_time : float or None
+        Time taken for the last interpolation operation. Defaults to None.
+
+    window : ndarray or None
+        Window function to be applied to the interpolated data. Defaults to None.
+
+    interpolated : ndarray or None
+        The result of the interpolation operation. Defaults to None.
+
+    data : NXdata or None
+        The dataset to be interpolated. Defaults to None.
+
+    kernel : ndarray or None
+        The kernel used for convolution during interpolation. Defaults to None.
+
+    tapered : ndarray or None
+        The interpolated data after applying the window function. Defaults to None.
+    """
 
-class PuncherHK:
     def __init__(self):
-        self.punched = None
+        """
+        Initialize an Interpolator object.
+
+        Sets up an instance of the Interpolator class with the
+        following attributes initialized to None:
+
+        - interp_time
+        - window
+        - interpolated
+        - data
+        - kernel
+        - tapered
+
+        """
+        self.interp_time = None
+        self.window = None
+        self.interpolated = None
         self.data = None
-        self.q1, self.q2 = [None] * 2
-        self.mask = None
+        self.kernel = None
+        self.tapered = None
+
+    def set_data(self, data):
+        """
+        Set the dataset to be interpolated.
+
+        Parameters
+        ----------
+        data : NXdata
+            The dataset containing the data to be interpolated.
+        """
+        self.data = data
+
+    def set_kernel(self, kernel):
+        """
+        Set the kernel to be used for interpolation.
+
+        Parameters
+        ----------
+        kernel : ndarray
+            The kernel to be used for convolution during interpolation.
+        """
+        self.kernel = kernel
+
+    def interpolate(self):
+        """
+        Perform interpolation on the dataset using the specified kernel.
+
+        The interpolation is done by convolving the data with the kernel
+         using the `convolve_fft` function. Updates the `interpolated`
+          attribute with the result.
+
+        Prints the time taken for the interpolation process.
+
+        Returns
+        -------
+        None
+        """
+        start = time.time()
+
+        if self.interp_time:
+            print(f"Last interpolation took {self.interp_time / 60:.2f} minutes.")
+
+
+        print("Running interpolation...")
+        result = np.real(
+            convolve_fft(self.data[self.data.signal].nxdata,
+                         self.kernel, allow_huge=True, return_fft=False))
+        print("Interpolation finished.")
+
+        end = time.time()
+        interp_time = end - start
+
+        print(f'Interpolation took {interp_time / 60:.2f} minutes.')
+
+        result[result < 0] = 0
+        self.interpolated = array_to_nxdata(result, self.data)
+
+    def set_tukey_window(self, tukey_alphas=(1.0, 1.0, 1.0)):
+        """
+        Set a Tukey window function for data tapering.
+
+        Parameters
+        ----------
+        tukey_alphas : tuple of floats, optional
+            The alpha parameters for the Tukey window in each
+             dimension (H, K, L). Default is (1.0, 1.0, 1.0).
+
+        Notes
+        -----
+        The window function is generated based on the size of the dataset in each dimension.
+        """
+        data = self.data
+        tukey_H = np.tile(
+            scipy.signal.tukey(len(data[data.axes[0]]), alpha=tukey_alphas[0])[:, None, None],
+            (1, len(data[data.axes[1]]), len(data[data.axes[2]]))
+        )
+        tukey_K = np.tile(
+            scipy.signal.tukey(len(data[data.axes[1]]), alpha=tukey_alphas[1])[None, :, None],
+            (len(data[data.axes[0]]), 1, len(data[data.axes[2]]))
+        )
+        window = tukey_H * tukey_K
+
+        del tukey_H, tukey_K
+        gc.collect()
+
+        tukey_L = np.tile(
+            scipy.signal.tukey(len(data[data.axes[2]]), alpha=tukey_alphas[2])[None, None, :],
+            (len(data[data.axes[0]]), len(data[data.axes[1]]), 1))
+        window = window * tukey_L
+
+        self.window = window
+
+    def set_hexagonal_tukey_window(self, tukey_alphas=(1.0, 1.0, 1.0, 1.0)):
+        """
+        Set a hexagonal Tukey window function for data tapering.
+
+        Parameters
+        ----------
+        tukey_alphas : tuple of floats, optional
+            The alpha parameters for the Tukey window in each dimension and
+            for the hexagonal truncation (H, HK, K, L).
+            Default is (1.0, 1.0, 1.0, 1.0).
+
+        Notes
+        -----
+        The hexagonal Tukey window is applied to the dataset in a manner that
+        preserves hexagonal symmetry.
+
+        """
+        data = self.data
+        H_ = data[data.axes[0]]
+        K_ = data[data.axes[1]]
+        L_ = data[data.axes[2]]
+
+        tukey_H = np.tile(
+            scipy.signal.tukey(len(data[data.axes[0]]), alpha=tukey_alphas[0])[:, None, None],
+            (1, len(data[data.axes[1]]), len(data[data.axes[2]]))
+        )
+        tukey_K = np.tile(
+            scipy.signal.tukey(len(data[data.axes[1]]), alpha=tukey_alphas[1])[None, :, None],
+            (len(data[data.axes[0]]), 1, len(data[data.axes[2]]))
+        )
+        window = tukey_H * tukey_K
+
+        del tukey_H, tukey_K
+        gc.collect()
+
+        truncation = int((len(H_) - int(len(H_) * np.sqrt(2) / 2)) / 2)
+
+        tukey_HK = scipy.ndimage.rotate(
+            np.tile(
+                np.concatenate(
+                    (np.zeros(truncation)[:, None, None],
+                     scipy.signal.tukey(len(H_) - 2 * truncation,
+                                        alpha=tukey_alphas[2])[:, None, None],
+                     np.zeros(truncation)[:, None, None])),
+                (1, len(K_), len(L_))
+            ),
+            angle=45, reshape=False, mode='nearest',
+        )[0:len(H_), 0:len(K_), :]
+        tukey_HK = np.nan_to_num(tukey_HK)
+        window = window * tukey_HK
+
+        del tukey_HK
+        gc.collect()
+
+        tukey_L = np.tile(
+            scipy.signal.tukey(len(data[data.axes[2]]), alpha=tukey_alphas[3])[None, None, :],
+            (len(data[data.axes[0]]), len(data[data.axes[1]]), 1)
+        )
+        window = window * tukey_L
+
+        del tukey_L
+        gc.collect()
+
+        self.window = window
+
+    def set_window(self, window):
+        """
+        Set a custom window function for data tapering.
+
+        Parameters
+        ----------
+        window : ndarray
+            A custom window function to be applied to the interpolated data.
+        """
+        self.window = window
+
+    def apply_window(self):
+        """
+        Apply the window function to the interpolated data.
+
+        The window function, if set, is applied to the `interpolated` data
+         to produce the `tapered` result.
+
+        Returns
+        -------
+        None
+        """
+        self.tapered = self.interpolated * self.window
+
+
+def fourier_transform_nxdata(data):
+    """
+    Perform a 3D Fourier Transform on the given NXdata object.
+
+    This function applies an inverse Fourier Transform to the input data
+    using the `pyfftw` library to optimize performance. The result is a
+    transformed array with spatial frequency components calculated along
+    each axis.
+
+    Parameters
+    ----------
+    data : NXdata
+        An NXdata object containing the data to be transformed. It should
+        include the `signal` field for the data and `axes` fields
+        specifying the coordinate axes.
+
+    Returns
+    -------
+    NXdata
+        A new NXdata object containing the Fourier Transformed data. The
+        result includes:
+
+        - `dPDF`: The transformed data array.
+        - `x`, `y`, `z`: Arrays representing the frequency components along each axis.
+
+    Notes
+    -----
+    - The FFT is performed in two stages: first along the last dimension of
+    the input array and then along the first two dimensions.
+    - The function uses `pyfftw` for efficient computation of the Fourier
+    Transform.
+    - The output frequency components are computed based on the step sizes
+    of the original data axes.
+
+    """
+    start = time.time()
+    print("Starting FFT.")
+
+    padded = data[data.signal].nxdata
+
+    fft_array = np.zeros(padded.shape)
+    print("FFT on axes 1,2")
+    for k in range(0, padded.shape[2]):
+        fft_array[:, :, k] = np.real(
+            np.fft.fftshift(
+                pyfftw.interfaces.numpy_fft.ifftn(np.fft.fftshift(padded[:, :, k]),
+                                                  planner_effort='FFTW_MEASURE'))
+        )
+        print(f'k={k}                  ', end='\r')
+
+    print("FFT on axis 3")
+    for i in range(0, padded.shape[0]):
+        for j in range(0, padded.shape[1]):
+            f_slice = fft_array[i, j, :]
+            print(f'i={i}                  ', end='\r')
+            fft_array[i, j, :] = np.real(
+                np.fft.fftshift(
+                    pyfftw.interfaces.numpy_fft.ifftn(np.fft.fftshift(f_slice),
+                                                      planner_effort='FFTW_MEASURE')
+                )
+            )
+
+    end = time.time()
+    print("FFT complete.")
+    print('FFT took ' + str(end - start) + ' seconds.')
+
+    H_step = data[data.axes[0]].nxdata[1] - data[data.axes[0]].nxdata[0]
+    K_step = data[data.axes[1]].nxdata[1] - data[data.axes[1]].nxdata[0]
+    L_step = data[data.axes[2]].nxdata[1] - data[data.axes[2]].nxdata[0]
+
+    fft = NXdata(NXfield(fft_array, name='dPDF'),
+                 (NXfield(np.linspace(-0.5 / H_step, 0.5 / H_step, padded.shape[0]), name='x'),
+                  NXfield(np.linspace(-0.5 / K_step, 0.5 / K_step, padded.shape[1]), name='y'),
+                  NXfield(np.linspace(-0.5 / L_step, 0.5 / L_step, padded.shape[1]), name='z'),
+                  )
+                 )
+    return fft
+
+
+class DeltaPDF:
+    """
+        A class for processing and analyzing 3D diffraction data using various\
+        operations, including masking, interpolation, padding, and Fourier
+        transformation.
+
+        Attributes
+        ----------
+        fft : NXdata or None
+            The Fourier transformed data.
+        data : NXdata or None
+            The input diffraction data.
+        lattice_params : tuple or None
+            Lattice parameters (a, b, c, al, be, ga).
+        reciprocal_lattice_params : tuple or None
+            Reciprocal lattice parameters (a*, b*, c*, al*, be*, ga*).
+        puncher : Puncher
+            An instance of the Puncher class for generating masks and punching
+            the data.
+        interpolator : Interpolator
+            An instance of the Interpolator class for interpolating and applying
+            windows to the data.
+        padder : Padder
+            An instance of the Padder class for padding the data.
+        mask : ndarray or None
+            The mask used for data processing.
+        kernel : Kernel or None
+            The kernel used for interpolation.
+        window : ndarray or None
+            The window applied to the interpolated data.
+        padded : ndarray or None
+            The padded data.
+        tapered : ndarray or None
+            The data after applying the window.
+        interpolated : NXdata or None
+            The interpolated data.
+        punched : NXdata or None
+            The punched data.
+
+        """
+
+    def __init__(self):
+        """
+        Initialize a DeltaPDF object with default attributes.
+        """
         self.reciprocal_lattice_params = None
+        self.fft = None
+        self.data = None
         self.lattice_params = None
-        self.a, self.b, self.c, self.al, self.be, self.ga = [None] * 6
-        self.a_star, self.b_star, self.c_star, self.al_star, self.be_star, self.ga_star = [None] * 6
+        self.puncher = Puncher()
+        self.interpolator = Interpolator()
+        self.padder = Padder()
+        self.mask = None
+        self.kernel = None
+        self.window = None
+        self.padded = None
+        self.tapered = None
+        self.interpolated = None
+        self.punched = None
 
     def set_data(self, data):
+        """
+        Set the input diffraction data and update the Puncher and Interpolator
+         with the data.
+
+        Parameters
+        ----------
+        data : NXdata
+            The diffraction data to be processed.
+        """
         self.data = data
-        if self.mask is None:
-            self.mask = np.zeros(data[data.signal].nxdata.shape)
-        self.q1, self.q2, = np.meshgrid(data[data.axes[0]], data[data.axes[1]], indexing='ij')
+        self.puncher.set_data(data)
+        self.interpolator.set_data(data)
 
     def set_lattice_params(self, lattice_params):
-        self.a, self.b, self.c, self.al, self.be, self.ga = lattice_params
+        """
+        Sets the lattice parameters and calculates the reciprocal lattice
+         parameters.
+
+        Parameters
+        ----------
+        lattice_params : tuple of float
+            The lattice parameters (a, b, c, alpha, beta, gamma) in real space.
+        """
         self.lattice_params = lattice_params
-        self.reciprocal_lattice_params = reciprocal_lattice_params(lattice_params)
-        self.a_star, self.b_star, self.c_star, self.al_star, self.be_star, self.ga_star = self.reciprocal_lattice_params
+        self.puncher.set_lattice_params(lattice_params)
+        self.reciprocal_lattice_params = self.puncher.reciprocal_lattice_params
 
     def add_mask(self, maskaddition):
-        self.mask = np.logical_or(self.mask, maskaddition)
+        """
+         Add regions to the current mask using a logical OR operation.
+
+         Parameters
+         ----------
+         maskaddition : ndarray
+             The mask to be added.
+         """
+        self.puncher.add_mask(maskaddition)
+        self.mask = self.puncher.mask
 
     def subtract_mask(self, masksubtraction):
-        self.mask = np.logical_and(self.mask, np.logical_not(masksubtraction))
+        """
+        Remove regions from the current mask using a logical AND NOT operation.
+
+        Parameters
+        ----------
+        masksubtraction : ndarray
+            The mask to be subtracted.
+        """
+        self.puncher.subtract_mask(masksubtraction)
+        self.mask = self.puncher.mask
 
     def generate_bragg_mask(self, punch_radius, coeffs=None, thresh=None):
-        if coeffs is None:
-            coeffs = [1, 0, 1]
-        data = self.data
-        q1, q2 = self.q1, self.q2
-        a_, b_, c_, al_, be_, ga_ = self.reciprocal_lattice_params
+        """
+        Generate a mask for Bragg peaks.
 
-        mask = (coeffs[0] * (q1 - np.rint(q1)) ** 2 +
-                coeffs[1] * (b_ * a_ / (a_ ** 2)) * (q1 - np.rint(q1)) * (q2 - np.rint(q2)) +
-                coeffs[2] * (b_ / a_) ** 2 * (q2 - np.rint(q2)) ** 2) < punch_radius ** 2
+        Parameters
+        ----------
+        punch_radius : float
+            Radius for the Bragg peak mask.
+        coeffs : list, optional
+            Coefficients for the expression of the sphere to be removed
+             around each Bragg position, corresponding to coefficients
+              for H, HK, K, KL, L, and LH terms. Default is [1, 0, 1, 0, 1, 0].
+        thresh : float, optional
+            Intensity threshold for applying the mask.
 
-        if thresh:
-            mask = np.logical_and(mask, data[data.signal] > thresh)
+        Returns
+        -------
+        mask : ndarray
+            Boolean mask identifying the Bragg peaks.
+        """
+        return self.puncher.generate_bragg_mask(punch_radius, coeffs, thresh)
 
-        return mask
+    def generate_intensity_mask(self, thresh, radius, verbose=True):
+        """
+        Generate a mask based on intensity thresholds.
+
+        Parameters
+        ----------
+        thresh : float
+            Intensity threshold for creating the mask.
+        radius : int
+            Radius around high-intensity points to include in the mask.
+        verbose : bool, optional
+            Whether to print progress information.
+
+        Returns
+        -------
+        mask : ndarray
+            Boolean mask highlighting regions with high intensity.
+        """
+        return self.puncher.generate_intensity_mask(thresh, radius, verbose)
 
     def generate_mask_at_coord(self, coordinate, punch_radius, coeffs=None, thresh=None):
-        if coeffs is None:
-            coeffs = [1, 0, 1]
-        data = self.data
-        q1, q2 = self.q1, self.q2
-        a_, b_, c_, al_, be_, ga_ = self.reciprocal_lattice_params
-        centerH, centerK, centerL = coordinate
-        mask = (coeffs[0] * (H - centerH) ** 2 +
-                coeffs[1] * (b_ * a_ / (a_ ** 2)) * (H - centerH) * (K - centerK) +
-                coeffs[2] * (b_ / a_) ** 2 * (K - centerK) ** 2 +
-                coeffs[3] * (b_ * c_ / (a_ ** 2)) * (K - centerK) * (L - centerL) +
-                coeffs[4] * (c_ / a_) ** 2 * (L - centerL) ** 2 +
-                coeffs[5] * (c_ * a_ / (a_ ** 2)) * (L - centerL) * (H - centerH)) < punch_radius ** 2
+        """
+        Generate a mask centered at a specific coordinate.
 
-        if thresh:
-            mask = np.logical_and(mask, data[data.signal] > thresh)
+        Parameters
+        ----------
+        coordinate : tuple of float
+            Center coordinate (H, K, L) for the mask.
+        punch_radius : float
+            Radius for the mask.
+        coeffs : list, optional
+            Coefficients for the expression of the sphere to be removed around
+             each Bragg position, corresponding to coefficients for
+             H, HK, K, KL, L, and LH terms. Default is [1, 0, 1, 0, 1, 0].
+        thresh : float, optional
+            Intensity threshold for applying the mask.
 
-        return mask
+        Returns
+        -------
+        mask : ndarray
+            Boolean mask for the specified coordinate.
+        """
+        return self.puncher.generate_mask_at_coord(coordinate, punch_radius, coeffs, thresh)
 
     def punch(self):
-        data= self.data
-        self.punched = NXdata(NXfield(np.where(self.mask, np.nan, data[data.signal].nxdata), name=data.signal),
-                              (data[data.axes[0]],data[data.axes[1]]))
-        return self.punched
+        """
+        Apply the mask to the dataset, setting masked regions to NaN.
 
+        This method creates a new dataset where the masked regions are set to
+         NaN, effectively "punching" those regions.
+        """
+        self.puncher.punch()
+        self.punched = self.puncher.punched
+        self.interpolator.set_data(self.punched)
 
-# class Reducer():
-#     pass
-#
-#
+    def set_kernel(self, kernel):
+        """
+        Set the kernel to be used for interpolation.
 
-class Interpolator():
-    def __init__(self):
-        self.data = None
+        Parameters
+        ----------
+        kernel : ndarray
+            The kernel to be used for convolution during interpolation.
+        """
+        self.interpolator.set_kernel(kernel)
+        self.kernel = kernel
 
-    def set_data(self, data):
-        self.data = data
+    def interpolate(self):
+        """
+        Perform interpolation on the dataset using the specified kernel.
 
-    def set_kernel(self, kernel):
-        self.kernel = kernel
+        The interpolation is done by convolving the data with the kernel using
+         the `convolve_fft` function. Updates the `interpolated` attribute with
+          the result.
 
-    def generate_gaussian_kernel(self, amp, stddev, coeffs=None):
-        pass
+        Prints the time taken for the interpolation process.
 
-    def interpolate(self):
-        pass
+        Returns
+        -------
+        None
+        """
+        self.interpolator.interpolate()
+        self.interpolated = self.interpolator.interpolated
+
+    def set_tukey_window(self, tukey_alphas=(1.0, 1.0, 1.0)):
+        """
+        Set a Tukey window function for data tapering.
+
+        Parameters
+        ----------
+        tukey_alphas : tuple of floats, optional
+            The alpha parameters for the Tukey window in each dimension
+             (H, K, L). Default is (1.0, 1.0, 1.0).
+
+        Notes
+        -----
+        The window function is generated based on the size of the dataset
+        in each dimension.
+        """
+        self.interpolator.set_tukey_window(tukey_alphas)
+        self.window = self.interpolator.window
+
+    def set_hexagonal_tukey_window(self, tukey_alphas=(1.0, 1.0, 1.0, 1.0)):
+        """
+        Set a hexagonal Tukey window function for data tapering.
+
+        Parameters
+        ----------
+        tukey_alphas : tuple of floats, optional
+            The alpha parameters for the Tukey window in each dimension and
+             for the hexagonal truncation (H, HK, K, L). Default is (1.0, 1.0, 1.0, 1.0).
+
+        Notes
+        -----
+        The hexagonal Tukey window is applied to the dataset in a manner that
+         preserves hexagonal symmetry.
+        """
+        self.interpolator.set_hexagonal_tukey_window(tukey_alphas)
+
+    def set_window(self, window):
+        """
+        Set a custom window function for data tapering.
+
+        Parameters
+        ----------
+        window : ndarray
+            A custom window function to be applied to the interpolated data.
+        """
+        self.interpolator.set_window(window)
+
+    def apply_window(self):
+        """
+        Apply the window function to the interpolated data.
+
+        The window function, if set, is applied to the `interpolated` data to
+         produce the `tapered` result.
+
+        Returns
+        -------
+        None
+        """
+        self.interpolator.apply_window()
+        self.tapered = self.interpolator.tapered
+        self.padder.set_data(self.tapered)
+
+    def pad(self, padding):
+        """
+        Symmetrically pads the data with zero values.
+
+        Parameters
+        ----------
+        padding : tuple
+            The number of zero-value pixels to add along each edge of the array.
+
+        Returns
+        -------
+        NXdata
+            The padded data with symmetric zero padding.
+        """
+        self.padded = self.padder.pad(padding)
+
+    def perform_fft(self):
+        """
+        Perform a 3D Fourier Transform on the padded data.
+
+        This function applies an inverse Fourier Transform to the padded data
+        using the `pyfftw` library to optimize performance. The result is a
+        transformed array with spatial frequency components calculated along
+        each axis.
+
+        Parameters
+        ----------
+        None
+
+        Returns
+        -------
+        None
+
+        Notes
+        -----
+        - The FFT is performed in two stages: first along the last dimension of
+        the input array and then along the first two dimensions.
+        - The function uses `pyfftw` for efficient computation of the Fourier
+        Transform.
+        - The output frequency components are computed based on the step sizes
+        of the original data axes.
+
+
+        """
+        self.fft = fourier_transform_nxdata(self.padded)