polymerist.mdtools.openmmtools.parameters
=========================================

.. py:module:: polymerist.mdtools.openmmtools.parameters

.. autoapi-nested-parse::

   For recording, storing, and organizing parameters associated wtih a Simulation



Classes
-------

.. autoapisummary::

   polymerist.mdtools.openmmtools.parameters.IntegratorParameters
   polymerist.mdtools.openmmtools.parameters.SimulationParameters


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

.. py:class:: IntegratorParameters

   For recording total, time step, recoridng frequency, and other integration time parameters


   .. py:attribute:: time_step
      :type:  openmm.unit.Quantity


   .. py:attribute:: total_time
      :type:  openmm.unit.Quantity


   .. py:attribute:: num_samples
      :type:  int


   .. py:property:: num_steps
      :type: int


      Total number of steps in the simulation


   .. py:property:: report_interval
      :type: int


      Number of steps between successive samples


   .. py:property:: report_duration
      :type: float


      Length of time between successive samples


   .. py:property:: time_points
      :type: numpy.ndarray[int]


      An array of the time data points represented by the given sampling rate and sim time


.. py:class:: SimulationParameters

   Unified class for storing simulation parameters


   .. py:attribute:: integ_params
      :type:  IntegratorParameters


   .. py:attribute:: thermo_params
      :type:  polymerist.mdtools.openmmtools.thermo.ThermoParameters


   .. py:attribute:: reporter_params
      :type:  polymerist.mdtools.openmmtools.reporters.ReporterParameters