qmmd.qmcalc.visAnalysis.energyLeveller
======================================

.. py:module:: qmmd.qmcalc.visAnalysis.energyLeveller

.. autoapi-nested-parse::

   Energy Leveller version 2.0  (2019)
   This code is shared under the MIT license Copyright 2019 James Furness.



Classes
-------

.. autoapisummary::

   qmmd.qmcalc.visAnalysis.energyLeveller.State
   qmmd.qmcalc.visAnalysis.energyLeveller.Diagram


Functions
---------

.. autoapisummary::

   qmmd.qmcalc.visAnalysis.energyLeveller.ReadInput
   qmmd.qmcalc.visAnalysis.energyLeveller.MakeExampleFile
   qmmd.qmcalc.visAnalysis.energyLeveller.main


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

.. py:class:: State

   Holds values for a single state in the energy level diagram.


   .. py:attribute:: name
      :type:  str
      :value: ''



   .. py:attribute:: color
      :type:  str
      :value: ''



   .. py:attribute:: labelColor
      :type:  str
      :value: ''



   .. py:attribute:: linksTo
      :type:  str
      :value: ''



   .. py:attribute:: label
      :type:  str
      :value: ''



   .. py:attribute:: legend
      :type:  Optional[str]
      :value: None



   .. py:attribute:: energy
      :type:  float
      :value: 0.0



   .. py:attribute:: normalisedPosition
      :type:  float
      :value: 0.0



   .. py:attribute:: column
      :type:  int
      :value: 1



   .. py:attribute:: leftPointx
      :type:  float
      :value: 0.0



   .. py:attribute:: leftPointy
      :type:  float
      :value: 0.0



   .. py:attribute:: rightPointx
      :type:  float
      :value: 0.0



   .. py:attribute:: rightPointy
      :type:  float
      :value: 0.0



   .. py:attribute:: labelOffset
      :type:  Tuple[float, float]
      :value: (0.0, 0.0)



   .. py:attribute:: textOffset
      :type:  Tuple[float, float]
      :value: (0.0, 0.0)



.. py:class:: Diagram(width: float, height: float, fontSize: int, outputName: str)

   Holds global values for the diagram and handles drawing through Draw() method.


   .. py:attribute:: statesList
      :type:  Dict[str, State]


   .. py:attribute:: dashes
      :type:  List[float]
      :value: [6.0, 3.0]



   .. py:attribute:: outputName
      :type:  str
      :value: ''



   .. py:attribute:: columns
      :type:  int
      :value: 0



   .. py:attribute:: width
      :type:  float
      :value: 0.0



   .. py:attribute:: height
      :type:  float
      :value: 0.0



   .. py:attribute:: energyUnits
      :type:  str
      :value: ''



   .. py:attribute:: do_legend
      :type:  bool
      :value: False



   .. py:attribute:: COLORS
      :type:  Dict[str, str]


   .. py:attribute:: fig


   .. py:attribute:: ax


   .. py:method:: AddState(state: State) -> None

      Add a state to the diagram.



   .. py:method:: DetermineEnergyRange() -> List[float]

      Determine the range of energies in the diagram.



   .. py:method:: MakeLeftRightPoints() -> None

      Calculate the left and right points for each state.



   .. py:method:: Draw() -> None

      Draw the energy level diagram.



.. py:function:: ReadInput(filename: str) -> Diagram

   Read input from a file and return a Diagram object.


.. py:function:: MakeExampleFile() -> None

   Create an example input file.


.. py:function:: main(inp_path: str) -> None

   Main function to run the energy leveller.