pyvibdmc.analysis.rotator
=========================

.. py:module:: pyvibdmc.analysis.rotator


Classes
-------

.. autoapisummary::

   pyvibdmc.analysis.rotator.MolRotator


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

.. py:class:: MolRotator

   A helper class that will rotate a stack of molecules and generate 3D rotation matrices using vectorized
   numpy operations.


   .. py:method:: rotate_geoms(rot_mats, geoms)
      :staticmethod:


      Takes in a stack of rotation matrices and applies it to a stack of geometries.



   .. py:method:: rotate_vec(rot_mats, vecc)
      :staticmethod:


      Takes in a stack of rotation matrices and applies it to a stack of vector



   .. py:method:: gen_rot_mats(theta, xyz_int)
      :staticmethod:


      Generates the 3D rotation matrix about X, Y, or Z by theta radians



   .. py:method:: rotate_to_xy_plane(geoms, orig, xax, xyp, return_mat=False)
      :staticmethod:


      Rotate geometries to XY plane, placing one atom at the origin, one on the xaxis,
      and one on the xyplane.  Done through successive rotations about the X-axis, Z-axis then X-axis again.



   .. py:method:: gen_eulers(xyz, XYZ)
      :staticmethod:


      Takes in cartesian vectors and gives you the 3 euler angles that bring xyz to XYZ based on a 'ZYZ'
      rotation



   .. py:method:: extract_eulers(rot_mats)
      :staticmethod:


      From a rotation matrix, calculate the three euler angles theta,phi and Chi. This is based on
      a 'ZYZ' euler rotation