Improve wsinterp docstrings and test function

README.rst

@@ -43,7 +43,7 @@ General purpose shared utilities for the diffpy libraries.
 The diffpy.utils package provides functions for extracting array data from
 variously formatted text files, an interpolation function based on the
 Whittaker-Shannon formula that can be used to resample a PDF or other profile
-function over a new grid, `Diffraction_objects` for conveniently manipulating
+function over a new grid, `DiffractionObject` for conveniently manipulating
 diffraction data, and some wx GUI utilities used by the PDFgui
 program.
 

src/diffpy/utils/__init__.py

@@ -20,5 +20,3 @@
 
 # silence the pyflakes syntax checker
 assert __version__ or True
-
-# End of file

src/diffpy/utils/parsers/__init__.py

@@ -15,5 +15,3 @@
 
 """Various utilities related to data parsing and manipulation.
 """
-
-# End of file

src/diffpy/utils/parsers/loaddata.py

@@ -344,6 +344,3 @@ def isfloat(s):
     except ValueError:
         pass
     return False
-
-
-# End of file

src/diffpy/utils/resampler.py

@@ -15,25 +15,26 @@
 
 """Various utilities related to data parsing and manipulation."""
 
-import numpy
+import numpy as np
 
 
-# NOTE - this should be faster than resample below and conforms more closely to
-# numpy.interp. I'm keeping resample for legacy reasons.
 def wsinterp(x, xp, fp, left=None, right=None):
     """One-dimensional Whittaker-Shannon interpolation.
 
-    This uses the Whittaker-Shannon interpolation formula to interpolate the value of fp (array),
-    which is defined over xp (array), at x (array or float).
+    Reconstruct a continuous signal from discrete data points by utilizing sinc functions
+    as interpolation kernels. This function interpolates the values of fp (array),
+    which are defined over xp (array), at new points x (array or float).
+    The implementation is based on E. T. Whittaker's 1915 paper
+    (https://doi.org/10.1017/S0370164600017806).
 
     Parameters
     ----------
     x: ndarray
-        Desired range for interpolation.
+        The x values at which interpolation is computed.
     xp: ndarray
-        Defined range for fp.
+        The array of known x values.
     fp: ndarray
-        Function to be interpolated.
+        The array of y values associated with xp.
     left: float
         If given, set fp for x < xp[0] to left. Otherwise, if left is None (default) or not given,
         set fp for x < xp[0] to fp evaluated at xp[-1].
@@ -43,24 +44,23 @@ def wsinterp(x, xp, fp, left=None, right=None):
 
     Returns
     -------
-    float:
-        If input x is a scalar (not an array), return the interpolated value at x.
-    ndarray:
-        If input x is an array, return the interpolated array with dimensions of x.
+    ndarray or float
+        The interpolated values at points x. Returns a single float if x is a scalar,
+        otherwise returns a numpy.ndarray.
     """
-    scalar = numpy.isscalar(x)
+    scalar = np.isscalar(x)
     if scalar:
-        x = numpy.array(x)
+        x = np.array(x)
         x.resize(1)
     # shape = (nxp, nx), nxp copies of x data span axis 1
-    u = numpy.resize(x, (len(xp), len(x)))
+    u = np.resize(x, (len(xp), len(x)))
     # Must take transpose of u for proper broadcasting with xp.
     # shape = (nx, nxp), v(xp) data spans axis 1
     v = (xp - u.T) / (xp[1] - xp[0])
     # shape = (nx, nxp), m(v) data spans axis 1
-    m = fp * numpy.sinc(v)
+    m = fp * np.sinc(v)
     # Sum over m(v) (axis 1)
-    fp_at_x = numpy.sum(m, axis=1)
+    fp_at_x = np.sum(m, axis=1)
 
     # Enforce left and right
     if left is None:
@@ -100,36 +100,33 @@ def resample(r, s, dr):
     dr0 = r[1] - r[0]  # Constant timestep
 
     if dr0 < dr:
-        rnew = numpy.arange(r[0], r[-1] + 0.5 * dr, dr)
-        snew = numpy.interp(rnew, r, s)
+        rnew = np.arange(r[0], r[-1] + 0.5 * dr, dr)
+        snew = np.interp(rnew, r, s)
         return rnew, snew
 
     elif dr0 > dr:
         # Tried to pad the end of s to dampen, but nothing works.
         # m = (s[-1] - s[-2]) / dr0
         # b = (s[-2] * r[-1] - s[-1] * r[-2]) / dr0
-        # rpad = r[-1] + numpy.arange(1, len(s))*dr0
+        # rpad = r[-1] + np.arange(1, len(s))*dr0
         # spad = rpad * m + b
-        # spad = numpy.concatenate([s,spad])
-        # rnew = numpy.arange(0, rpad[-1], dr)
-        # snew = numpy.zeros_like(rnew)
+        # spad = np.concatenate([s,spad])
+        # rnew = np.arange(0, rpad[-1], dr)
+        # snew = np.zeros_like(rnew)
         # Accommodate for the fact that r[0] might not be 0
         # u = (rnew-r[0]) / dr0
         # for n in range(len(spad)):
-        #    snew += spad[n] * numpy.sinc(u - n)
+        #    snew += spad[n] * np.sinc(u - n)
 
-        # sel = numpy.logical_and(rnew >= r[0], rnew <= r[-1])
+        # sel = np.logical_and(rnew >= r[0], rnew <= r[-1])
 
-        rnew = numpy.arange(0, r[-1], dr)
-        snew = numpy.zeros_like(rnew)
+        rnew = np.arange(0, r[-1], dr)
+        snew = np.zeros_like(rnew)
         u = (rnew - r[0]) / dr0
         for n in range(len(s)):
-            snew += s[n] * numpy.sinc(u - n)
-        sel = numpy.logical_and(rnew >= r[0], rnew <= r[-1])
+            snew += s[n] * np.sinc(u - n)
+        sel = np.logical_and(rnew >= r[0], rnew <= r[-1])
         return rnew[sel], snew[sel]
 
     # If we got here, then no resampling is required
     return r.copy(), s.copy()
-
-
-# End of file

src/diffpy/utils/version.py

@@ -22,5 +22,3 @@
 from importlib.metadata import version
 
 __version__ = version("diffpy.utils")
-
-# End of file

src/diffpy/utils/wx/__init__.py

@@ -15,5 +15,3 @@
 
 """Utilities related wx Python GUIs.
 """
-
-# End of file

src/diffpy/utils/wx/gridutils.py

@@ -163,6 +163,3 @@ def _indicesToBlocks(indices):
         i0 = i
     rv = [tuple(ij) for ij in rngs]
     return rv
-
-
-# End of file

tests/test_resample.py

@@ -1,30 +1,32 @@
+import random
+
 import numpy as np
 import pytest
 
 from diffpy.utils.resampler import wsinterp
 
 
 def test_wsinterp():
-    import random
-
-    # Check known points are unchanged by interpolation
     # FIXME: if another SW interp function exists, run comparisons for interpolated points
+
     # Sampling rate
     ssr = 44100**-1  # Standard sampling rate for human-hearable frequencies
-    t = ssr
+
+    # Creating a symmetric set of sample points around zero.
     n = 5
-    xp = np.array([i * t for i in range(-n, n + 1, 1)])
-    x = np.array([i * t for i in range(-n - 1, n + 2, 1)])
+    xp = np.array([i * ssr for i in range(-n, n + 1, 1)])
+    x = np.array([i * ssr for i in range(-n - 1, n + 2, 1)])
+    assert len(xp) == 11 and len(x) == 13
 
-    # Interpolate a few random datasets
+    # Generate a new set of fp values across 10 trial runs
     trials = 10
-    for trial in range(trials):
-        fp = np.array([random.random() * ssr for i in range(-n, n + 1, 1)])
+
+    for _ in range(trials):
+        # Create random function values (fp) at the points defined in xp above
+        fp = np.array([random.random() * ssr for _ in range(-n, n + 1, 1)])
         fp_at_x = wsinterp(x, xp, fp)
+
+        # Check that the known points are unchanged by interpolation
         assert np.allclose(fp_at_x[1:-1], fp)
         for i in range(len(x)):
             assert fp_at_x[i] == pytest.approx(wsinterp(x[i], xp, fp))
-
-
-if __name__ == "__main__":
-    test_wsinterp()