Line data    Source code

       1             : /**********************************************************************/
       2             : /*                     DO NOT MODIFY THIS HEADER                      */
       3             : /* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */
       4             : /*                                                                    */
       5             : /*            Copyright 2017 Battelle Energy Alliance, LLC            */
       6             : /*                        ALL RIGHTS RESERVED                         */
       7             : /**********************************************************************/
       8             : 
       9             : #include "AtomicDensityAux.h"
      10             : #include "MyTRIMRasterizer.h"
      11             : 
      12             : #include "libmesh/utility.h"
      13             : 
      14             : registerMooseObject("MagpieApp", AtomicDensityAux);
      15             : 
      16             : InputParameters
      17           0 : AtomicDensityAux::validParams()
      18             : {
      19           0 :   InputParameters params = AuxKernel::validParams();
      20           0 :   params.addClassDescription("Compute the atomic density as Atoms/volume at an element using data "
      21             :                              "from a MyTRIMRasterizer. Volume is in the Mesh units set in the "
      22             :                              "rasterizer.");
      23           0 :   params.addRequiredParam<UserObjectName>("rasterizer",
      24             :                                           "MyTRIMRasterizer object to provide material data");
      25           0 :   return params;
      26           0 : }
      27             : 
      28           0 : AtomicDensityAux::AtomicDensityAux(const InputParameters & parameters)
      29             :   : AuxKernel(parameters),
      30           0 :     _rasterizer(getUserObject<MyTRIMRasterizer>("rasterizer")),
      31           0 :     _volume_scale(Utility::pow<3>(_rasterizer.getTrimParameters().length_scale / 1000.0))
      32             : {
      33           0 : }
      34             : 
      35             : Real
      36           0 : AtomicDensityAux::computeValue()
      37             : {
      38             :   // prepare the material using data from the rasterizer
      39           0 :   const std::vector<Real> & material_data = _rasterizer.material(_current_elem);
      40             : 
      41             :   // calculate the lattice site occupation
      42             :   Real total_occupation = 0.0;
      43           0 :   for (auto t : material_data)
      44           0 :     total_occupation += t;
      45             : 
      46             :   // compute atomic density (siteVolume is in nm^3)
      47           0 :   return _volume_scale * total_occupation / _rasterizer.siteVolume(_current_elem);
      48             : }