xdatbus.fun_com
===============

.. py:module:: xdatbus.fun_com


Functions
---------

.. autoapisummary::

   xdatbus.fun_com.com_drift
   xdatbus.fun_com.com_contcar


Module Contents
---------------

.. py:function:: com_drift(xyz_path, frame_start=0, frame_end=None, save_csv=True, timestep=1)

   Calculate the center of mass (COM) drift velocity for a xyz file.

   Parameters
   ----------
   xyz_path : str
       Path to the XYZ file.
   frame_start : int
       The first frame to consider.
   frame_end : int
       The last frame to consider. If None, considers all frames.
   save_csv : bool
       Whether to save the COM to a csv file.
   timestep : int
       The time difference between each frame, in appropriate time units. Default is 1.

   Returns
   -------
   np.ndarray
       The COM drift velocity, represented as a 3-element numpy array.


.. py:function:: com_contcar(poscar_path, contcar_path, del_inter=False)

   Correct the CONTCAR file by adding the COM drift to the coordinates of the CONTCAR file.
   The COM drift is calculated by fcom01_drift().

   Parameters
   ----------
   poscar_path : str
       Path to the POSCAR path.
   contcar_path : str
       Path to the CONTCAR file.
   del_inter : bool
       Delete the intermediate files created by this function.