Add class docstring for diffraction object and news

news/class-docstring.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* class docstring for `DiffractionObject`
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/utils/diffraction_objects.py

@@ -36,50 +36,38 @@ def _setter_wmsg(attribute):
 
 class DiffractionObject:
     """
-    Initialize a DiffractionObject instance.
+    A class to represent diffraction data for various scientific experiments involving scattering
+    techniques such as X-ray, neutron, and electron diffraction. This object can manage diffraction
+    data including transformations between different scattering quantities like q (scattering vector),
+    2θ (two-theta angle), and d (interplanar spacing), and perform various operations like scaling, addition,
+    and subtraction of diffraction patterns.
 
-    Parameters
+    Attributes
     ----------
-    xarray : array-like
-        The independent variable array containing "q", "tth", or "d" values.
-    yarray : array-like
-        The dependent variable array corresponding to intensity values.
-    xtype : str
-        The type of the independent variable in `xarray`. Must be one of {*XQUANTITIES}.
-    wavelength : float, optional
-        The wavelength of the incoming beam, specified in angstroms (Å). Default is none.
-    scat_quantity : str, optional
+    all_arrays : ndarray
+        The array containing the quantity of q, tth, d values.
+    input_xtype : str
+        The type of the independent variable in `xarray`. Must be one of {*XQUANTITIES}
+    id : uuid
+            The unique identifier for the diffraction object.
+    scat_quantity : str
         The type of scattering experiment (e.g., "x-ray", "neutron"). Default is an empty string "".
-    name : str, optional
+    wavelength : float
+        The wavelength of the incoming beam, specified in angstroms (Å). Default is none.
+    name: str
         The name or label for the scattering data. Default is an empty string "".
-    metadata : dict, optional
-        The additional metadata associated with the diffraction object. Default is {}.
-
-    Examples
-    --------
-    Create a DiffractionObject for X-ray scattering data:
-
-    >>> import numpy as np
-    >>> from diffpy.utils.diffraction_objects import DiffractionObject
-    ...
-    >>> x = np.array([0.12, 0.24, 0.31, 0.4])  # independent variable (e.g., q)
-    >>> y = np.array([10, 20, 40, 60])  # intensity values
-    >>> metadata = {
-    ...     "sample": "rock salt from the beach",
-    ...     "composition": "NaCl",
-    ...     "temperature": "300 K,",
-    ...     "experimenters": "Phill, Sally"
-    ... }
-    >>> do = DiffractionObject(
-    ...     xarray=x,
-    ...     yarray=y,
-    ...     xtype="q",
-    ...     wavelength=1.54,
-    ...     scat_quantity="x-ray",
-    ...     name="beach_rock_salt_1",
-    ...     metadata=metadata
-    ... )
-    >>> print(do.metadata)
+    qmin : float
+        The minimum q value.
+    qmax : float
+        The maximum q value.
+    tthmin : float
+        The minimum two-theta value.
+    tthmax : float
+        The maximum two-theta value.
+    dmin : float
+        The minimum d-spacing value.
+    dmax : float
+        The maximum d-spacing value.
     """
 
     def __init__(
@@ -92,6 +80,51 @@ def __init__(
         name="",
         metadata={},
     ):
+        """
+        Initialize a DiffractionObject instance.
+
+        Parameters
+        ----------
+        xarray : ndarray
+            The independent variable array containing "q", "tth", or "d" values.
+        yarray : ndarray
+            The dependent variable array corresponding to intensity values.
+        xtype : str
+            The type of the independent variable in `xarray`. Must be one of {*XQUANTITIES}.
+        wavelength : float, optional
+            The wavelength of the incoming beam, specified in angstroms (Å). Default is none.
+        scat_quantity : str, optional
+            The type of scattering experiment (e.g., "x-ray", "neutron"). Default is an empty string "".
+        name : str, optional
+            The name or label for the scattering data. Default is an empty string "".
+        metadata : dict, optional
+            The additional metadata associated with the diffraction object. Default is {}.
+
+        Examples
+        --------
+        Create a DiffractionObject for X-ray scattering data
+        >>> import numpy as np
+        >>> from diffpy.utils.diffraction_objects import DiffractionObject
+        ...
+        >>> x = np.array([0.12, 0.24, 0.31, 0.4])  # independent variable (e.g., q)
+        >>> y = np.array([10, 20, 40, 60])  # intensity values
+        >>> metadata = {
+        ...     "sample": "rock salt from the beach",
+        ...     "composition": "NaCl",
+        ...     "temperature": "300 K,",
+        ...     "experimenters": "Phill, Sally"
+        ... }
+        >>> do = DiffractionObject(
+        ...     xarray=x,
+        ...     yarray=y,
+        ...     xtype="q",
+        ...     wavelength=1.54,
+        ...     scat_quantity="x-ray",
+        ...     name="beach_rock_salt_1",
+        ...     metadata=metadata
+        ... )
+        >>> print(do.metadata)
+        """
 
         self._id = uuid.uuid4()
         self._input_data(xarray, yarray, xtype, wavelength, scat_quantity, name, metadata)