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23 changes: 23 additions & 0 deletions news/DO-docstring.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* docstrings for `on_q`, `on_tth`, `on_d`, and `dump` in `diffraction_objects.py`.

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
39 changes: 39 additions & 0 deletions src/diffpy/utils/diffraction_objects.py
Original file line number Diff line number Diff line change
Expand Up @@ -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):
Expand Down Expand Up @@ -507,6 +528,24 @@ 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
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non programmers may not know that that the path includes the filename. Best here is to give an example.

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@sbillinge added in the new commit. please review

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" with
the independent variable 'q':

>>> file = "diffraction_data.chi"
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Let's also have another example, that shows a relative path. I think that should then be clear enough.

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Sounds great! I'll add that.

>>> do.dump(file, xtype="q")
"""
if xtype is None:
xtype = "q"
if xtype in QQUANTITIES:
Expand Down
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