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             : #ifdef GSL_ENABLED
       9             : 
      10             : #pragma once
      11             : 
      12             : #include "PolyatomicDisplacementFunctionBase.h"
      13             : 
      14             : /**
      15             :  * Implements the computation of polyatomic displacement functions using Parkin & Coulter's
      16             :  * method, compare JNM 101, 1981.
      17             :  */
      18             : class PolyatomicDamageEnergyFunction : public PolyatomicDisplacementFunctionBase
      19             : {
      20             : public:
      21             :   /// default constructor
      22             :   PolyatomicDamageEnergyFunction(std::vector<MyTRIM_NS::Element> polyatomic_material,
      23             :                                  nrt_type damage_function_type,
      24             :                                  std::vector<std::vector<Real>> Ecap = {{}});
      25             : 
      26             :   virtual std::vector<Real> getRHS(Real energy) override;
      27             : 
      28             :   /// a getter needed for accessing this pointer in odeRHS
      29       69888 :   Real taylorSeriesThreshold() const { return _taylor_series_threshold; }
      30             : 
      31             :   Real integralTypeI(Real energy, unsigned int i, unsigned int j);
      32             : 
      33             :   Real integralTypeII(Real energy, unsigned int i, unsigned int j);
      34             : 
      35             :   /**
      36             :    * energy threshold below which the contribution from nu_i(E-T) - nu_i(E) is approximated
      37             :    * by nu_i(E-T) - nu_i(E) \approx -T d(nu_i) / dE.
      38             :    */
      39             :   Real _taylor_series_threshold = 1e2;
      40             : };
      41             : 
      42             : #endif // GSL_ENABLED