geom.functions.various
======================

.. py:module:: geom.functions.various


Functions
---------

.. autoapisummary::

   geom.functions.various.select_case
   geom.functions.various.min_dist
   geom.functions.various.geom_center
   geom.functions.various.geom_specular
   geom.functions.various.merge_geoms


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

.. py:function:: select_case(inp)

   Selects and executes a small task based on user input.

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

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

   .. rubric:: Notes

   - Supports calculating the minimum distance, geometrical center,
     specular transformation, and merging geometries.


.. py:function:: min_dist(inp)

   Computes the minimum distance between two molecular geometries.

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

   :returns: Prints the calculated minimum distance.
   :rtype: None

   .. rubric:: Notes

   - Reads the geometries of two molecules from input files.
   - Uses `calc_min_distance` from `tools.py` to determine the minimum distance.
   - Outputs the result via `output.print_min_dist()`.


.. py:function:: geom_center(inp)

   Calculates the geometrical center of a molecule.

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

   :returns: Prints the geometrical center coordinates.
   :rtype: None

   .. rubric:: Notes

   - Reads the molecular geometry from an input file.
   - Computes the center using the molecule’s atomic coordinates.
   - Outputs the computed center via `output.print_geom_center()`.


.. py:function:: geom_specular(inp)

   Creates a specular (mirror image) geometry of a molecule.

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

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

   .. rubric:: Notes

   - Reads the molecular geometry from an input file.
   - Reflects the molecule across the x-axis.
   - Translates the mirrored molecule by a shift distance (5 Å + molecule width).
   - Saves the new geometry file.


.. py:function:: merge_geoms(inp)

   Merges two molecular geometries into a single structure.

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

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

   .. rubric:: Notes

   - Reads two molecular geometries from input files.
   - Uses `merge_geoms` from `tools.py` to combine the structures.
   - Saves the merged structure to an output file.