Minor changes

05-geometrien/support.py

@@ -83,6 +83,17 @@ def make_fibonacci_sphere(center: np.ndarray, radius: float = 0.1, resolution: i
     return x, y, z
 
 class XYZ:
+    """
+    A class for representing a molecular structure in cartesian coordinates.
+
+    The molecule is represented by a list of atoms and corresponding coordinates.
+
+    Attributes:
+        xyz (ndarray): A 2D numpy array of shape (num_atoms, 3) containing the
+            coordinates of the atoms in the molecule.
+        elements (list): A list of strings representing the elements of the atoms in
+            the molecule.
+    """
     sphere_mode = "ball"
 
     def __init__(self, coords: list[dict[str, str|float]]):
@@ -271,6 +282,13 @@ class XYZ:
         return fig
 
 class Trajectory:
+    """
+    A class to represent a molecular trajectory in terms of XYZ objects.
+
+    Attributes:
+        coordinates (list[XYZ]): A list of XYZ objects representing the atomic coordinates for each frame in the trajectory.
+        vibration_vectors (list[list[float]] or None): A list of vibration vectors associated with the trajectory, if any.
+    """
     def __init__(self, coordinates: list[XYZ]):
         self.coordinates = coordinates
         self.vibration_vectors = None
@@ -310,6 +328,7 @@ class Trajectory:
 
         Args:
             output_file (str): The path to the ORCA output file.
+            mode (int): The mode number.
 
         Returns:
             Trajectory: A Trajectory object.