.. _reactants_orientation :

Reactant Orientation
====================

Overview
--------

Using artificial force induced reaction (AFIR) method, following objectives can be met in an automated  manner:

- Orient the reactant geomtries 
- Predict the unknown reactions between two reactants 
- Search for reaction for bond formation between two atoms in two different molecules

The method involves applying an artificial force between different parts of a molecule or between multiple molecules
to induce a reaction and guide it towards a specific product. 

Check the :ref:`visualiser-input` section for the allowed input types and how to upload the files.

How it works
------------

The reactant orientation compute engine generates a certain number of trial orientations of the input reactant geometries
based on the range of the user-provided force parameters. Upon generation, the trial orientation geomtries will undergo
geometry optimization either with **Hybrid ML** or **GFN2_XTB** as chosen by the user.  

Input Fields
------------

.. grid:: 1 2 2 2
   :gutter: 2

   .. grid-item-card:: **Reactant 1 Charge**
      :text-align: left

      Total charge of the reactant 1 molecule (e.g., 0)

   .. grid-item-card:: **Reactant 1 Multiplicity**
      :text-align: left

      Spin multiplicity = 2S+1 (e.g., 1 for singlet)

   .. grid-item-card:: **Reactant 2 Charge**
      :text-align: left 

      Total charge of the reactant 2 molecule (e.g., 0)

   .. grid-item-card:: **Reactant 2 Multiplicity**
      :text-align: left 

      Spin mulitplicity = 2S+1 (e.g., 1 for singlet)

   .. grid-item-card:: **GMIN** 
      :text-align: left 

      Minimum artificial force 

   .. grid-item-card:: **GMAX**
      :text-align: left 

      Maximum artificial force parameter

   .. grid-item-card:: **Orientations**
      :text-align: left 

      Number of trial orientations to generate and start with 

   .. grid-item-card:: **Software**
      :text-align: left 

      Software for geometry optimization of the trial orientations i.e., **Hybrid ML** or **GFN2-XTB**. 

Finally, click the **Run Reactant Orientation** button to start the simulation.

Output Details
--------------

The following options are available to explore and save the results of your geometry optimization:

.. grid:: 1 1 1 1
   :gutter: 2

   .. grid-item-card:: **Trial Orientation**
      :text-align: left

      Trial orientations are visualized on the left side of the visualizer. 

      .. image:: ../_static/images/tasks/orientation.png
         :width: 100%
         :align: center
         :alt: Trial and optimized structure

      *Figure: Interface of different trial and optimized oriented geometries.*

   .. grid-item-card:: **Optimized Orientation**
      :text-align: left

      Optimized orientation geometries are visualized on the right half of the visualizer. 

   .. grid-item-card:: **Save Results**
      :text-align: left

      In the bottom right corner, you can save the "Metadata".