geom.functions.translate
========================

.. py:module:: geom.functions.translate


Attributes
----------

.. autoapisummary::

   geom.functions.translate.param


Functions
---------

.. autoapisummary::

   geom.functions.translate.select_case
   geom.functions.translate.translate_controlled_distance
   geom.functions.translate.translate_1
   geom.functions.translate.translate_center


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

.. py:data:: param

.. py:function:: select_case(inp)

   Selects the appropriate translation function based on user input.

   :param inp: An instance containing input parameters.
   :type inp: input_class

   :returns: Calls the corresponding translation function.
   :rtype: None


.. py:function:: translate_controlled_distance(inp)

   Translates a second molecule to a controlled distance from a fixed first molecule.

   This function moves `geom2` while keeping `geom1` fixed, ensuring that the minimum
   distance between the two structures meets the user-defined criteria.

   :param inp: An instance containing input parameters.
   :type inp: input_class

   :returns: Saves the translated geometry at the optimized distances.
   :rtype: None

   .. rubric:: Notes

   - Reads the molecular geometries from input files.
   - Performs an initial shift to move `geom2` far from `geom1`.
   - Adjusts the translation direction based on calculated minimum distance.
   - Iteratively optimizes the distance between `geom1` and `geom2`.
   - Saves the final translated geometry for each desired distance.
   - If optimization fails, raises an error.


.. py:function:: translate_1(inp)

   Translates a single molecule by a given shift distance.

   :param inp: An instance containing input parameters.
   :type inp: input_class

   :returns: Saves the translated geometry.
   :rtype: None

   .. rubric:: Notes

   - Reads the molecular geometry from an input file.
   - Translates the molecule by the specified shift along a defined axis.
   - Saves the new geometry after translation.


.. py:function:: translate_center(inp)

   Translates a single molecule geometrical center to the origin of coordinates.

   :param inp: An instance containing input parameters.
   :type inp: input_class

   :returns: Saves the translated geometry.
   :rtype: None

   .. rubric:: Notes

   - Reads the molecular geometry from an input file.
   - Translates the molecule geometrical center to the origin of coordinates.
   - Saves the new geometry after translation.