diff --git a/news/DO-docstring.rst b/news/DO-docstring.rst new file mode 100644 index 00000000..e3107199 --- /dev/null +++ b/news/DO-docstring.rst @@ -0,0 +1,23 @@ +**Added:** + +* docstrings for `on_q`, `on_tth`, `on_d`, and `dump` in `diffraction_objects.py`. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/utils/diffraction_objects.py b/src/diffpy/utils/diffraction_objects.py index f95f1758..99b6b7a1 100644 --- a/src/diffpy/utils/diffraction_objects.py +++ b/src/diffpy/utils/diffraction_objects.py @@ -418,12 +418,33 @@ def _get_original_array(self): return self.on_d(), "d" def on_q(self): + """Return the tuple of two 1D numpy arrays containing q and y data. + + Returns + ------- + (q-array, y-array) : tuple of ndarray + The tuple containing two 1D numpy arrays with q and y data + """ return [self.all_arrays[:, 1], self.all_arrays[:, 0]] def on_tth(self): + """Return the tuple of two 1D numpy arrays containing tth and y data. + + Returns + ------- + (tth-array, y-array) : tuple of ndarray + The tuple containing two 1D numpy arrays with tth and y data + """ return [self.all_arrays[:, 2], self.all_arrays[:, 0]] def on_d(self): + """Return the tuple of two 1D numpy arrays containing d and y data. + + Returns + ------- + (d-array, y-array) : tuple of ndarray + The tuple containing two 1D numpy arrays with d and y data + """ return [self.all_arrays[:, 3], self.all_arrays[:, 0]] def scale_to(self, target_diff_object, q=None, tth=None, d=None, offset=None): @@ -507,6 +528,34 @@ def on_xtype(self, xtype): raise ValueError(_xtype_wmsg(xtype)) def dump(self, filepath, xtype=None): + """Dump the xarray and yarray of the diffraction object to a two-column + file, with the associated information included in the header. + + Parameters + ---------- + filepath : str + The filepath where the diffraction object will be dumped + xtype : str, optional, default is q + The type of quantity for the independent variable chosen from {*XQUANTITIES, } + + Examples + -------- + To save a diffraction object to a file named "diffraction_data.chi" in the current directory + with the independent variable 'q': + + >>> file = "diffraction_data.chi" + >>> do.dump(file, xtype="q") + + To save the diffraction data to a file in a subfolder `output`: + + >>> file = "./output/diffraction_data.chi" + >>> do.dump(file, xtype="q") + + To save the diffraction data with a different independent variable, such as 'tth': + + >>> file = "diffraction_data_tth.chi" + >>> do.dump(file, xtype="tth") + """ if xtype is None: xtype = "q" if xtype in QQUANTITIES: