pyvibdmc.simulation_utilities.tensorflow_descriptors
====================================================

.. py:module:: pyvibdmc.simulation_utilities.tensorflow_descriptors


Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/pyvibdmc/simulation_utilities/tensorflow_descriptors/distance_descriptors/index


Classes
-------

.. autoapisummary::

   pyvibdmc.simulation_utilities.tensorflow_descriptors.DistIt


Package Contents
----------------

.. py:class:: DistIt(zs, method, eq_xyz=None, sorted_groups=None, sorted_atoms=None, full_mat=False, force_numpy=False)

   Calculates the Distance matrix, coulomb matrix, or SPF matrix (delta_r / r) for a given molecule. Returns a cupy or
   numpy multidimensional array. If cupy is installed, this will default to using it.
   This means in the run(cds) function, you must pass cds as a cupy array


   .. py:attribute:: zs


   .. py:attribute:: method


   .. py:attribute:: eq_xyz
      :value: None



   .. py:attribute:: sorted_groups
      :value: None



   .. py:attribute:: sorted_atoms
      :value: None



   .. py:attribute:: full_mat
      :value: False



   .. py:attribute:: force_numpy
      :value: False



   .. py:method:: check_cupy()


   .. py:method:: dist_matrix(atm_vec)

      If full matrix required, calculate it here.



   .. py:method:: atm_atm_dists(cds)

      Takes in coordinates, will return a vector of the atm-atm dists.



   .. py:method:: sort_atoms(d_mat)


   .. py:method:: sort_groups(d_mat)

      Swap 2 or more groups of atoms according to the sum of the norm of the group's columns.
      Only one type of group can swapped.



   .. py:method:: get_prepped_vec(atm_atm_vec)


   .. py:method:: run(cds)

      Takes in cartesian coordinates, outputs the descriptor matrix in either
      vector form (upper triangle) or matrix form.