geom.functions.output
=====================

.. py:module:: geom.functions.output


Functions
---------

.. autoapisummary::

   geom.functions.output.error
   geom.functions.output.warn
   geom.functions.output.error_dir_axis
   geom.functions.output.logfile_init
   geom.functions.output.logfile_close
   geom.functions.output.print_geom
   geom.functions.output.print_optimization_starts
   geom.functions.output.print_optimizing_distance
   geom.functions.output.print_computed_distance
   geom.functions.output.print_convergence_achieved
   geom.functions.output.save_distance_opt
   geom.functions.output.print_normal_termination
   geom.functions.output.print_min_dist
   geom.functions.output.print_geom_center


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

.. py:function:: error(error_message)

   Prints an error message and terminates execution.

   :param error_message: The error message to be displayed.
   :type error_message: str

   :returns: The function exits the program.
   :rtype: None


.. py:function:: warn(warning_message)

   Prints an warning message and terminates execution.

   :param warn_message: The warning message to be displayed.
   :type warn_message: str

   :returns: The function prints a warning message.
   :rtype: None


.. py:function:: error_dir_axis(dir_axis_input)

   Prints an error message related to an unsupported axis input and exits.

   :param dir_axis_input: The invalid direction axis input.
   :type dir_axis_input: str

   :returns: The function exits the program.
   :rtype: None

   .. rubric:: Notes

   - Accepted values: `+x`, `+y`, `+z`, `-x`, `-y`, `-z`.


.. py:function:: logfile_init()

   Initializes and opens a logfile for writing.

   :returns: An open logfile in write mode (`logfile.txt`).
   :rtype: file object


.. py:function:: logfile_close(out_log)

   Closes the logfile.

   :param out_log: The logfile object to close.
   :type out_log: file object

   :returns: None


.. py:function:: print_geom(molecule, output_file)

   Saves molecular geometry to an XYZ file.

   :param molecule: The molecule object containing atomic data.
   :type molecule: molecule
   :param output_file: The name of the output XYZ file.
   :type output_file: str

   :returns: The function writes the geometry to `results_geom/{output_file}.xyz`.
   :rtype: None

   .. rubric:: Notes

   - The first line of the XYZ file contains the number of atoms.
   - The second line contains a header.
   - The atomic coordinates are printed with 8 decimal places.


.. py:function:: print_optimization_starts()

   Prints a banner indicating the start of the distance optimization process.

   :returns: None


.. py:function:: print_optimizing_distance(distance)

   Prints a message indicating that distance optimization is in progress.

   :param distance: The target distance for optimization.
   :type distance: float

   :returns: None


.. py:function:: print_computed_distance(dist)

   Prints the computed distance after translation or optimization.

   :param dist: The computed distance.
   :type dist: float

   :returns: None


.. py:function:: print_convergence_achieved(dist)

   Prints a message indicating that convergence has been achieved.

   :param dist: The final optimized distance.
   :type dist: float

   :returns: None


.. py:function:: save_distance_opt(out_log, distance, dist_new, dir_axis_input)

   Saves the optimized distance information in the logfile.

   :param out_log: The logfile object.
   :type out_log: file object
   :param distance: The initial distance target.
   :type distance: float
   :param dist_new: The final achieved distance.
   :type dist_new: float
   :param dir_axis_input: The translation or rotation axis.
   :type dir_axis_input: str

   :returns: None


.. py:function:: print_normal_termination(inp)

   Prints a normal termination banner if the process completes successfully.

   :param inp: The input class instance containing execution parameters.
   :type inp: input_class

   :returns: None

   .. rubric:: Notes

   - This function does not print if `min_dist` or `geom_center` calculations are performed.


.. py:function:: print_min_dist(inp, distance)

   Prints the minimum distance between two geometries.

   :param inp: The input class instance containing file information.
   :type inp: input_class
   :param distance: The computed minimum distance.
   :type distance: float

   :returns: None


.. py:function:: print_geom_center(inp, xyz_c)

   Prints the geometrical center of a molecule.

   :param inp: The input class instance containing file information.
   :type inp: input_class
   :param xyz_c: The computed (x, y, z) coordinates of the geometrical center.
   :type xyz_c: list[float]

   :returns: None