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           1 : class PolyatomicDisplacementFunction : public PolyatomicDisplacementFunctionBase
      19             : {
      20             : public:
      21             :   /// default constructor
      22             :   PolyatomicDisplacementFunction(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             :   /// computes term 1 in Parkin-Coulter expression nu_k(T - Eb)
      29             :   Real integralTypeI(Real energy, unsigned int i, unsigned int j, unsigned int k) const;
      30             : 
      31             :   /// computes terms 2 & 3  in Parkin-Coulter expression (nu_i(E-T) & nu_i(E) terms)
      32             :   Real integralTypeII(Real energy, unsigned int i, unsigned int j, unsigned int k) const;
      33             : 
      34             : protected:
      35             :   /// is the total damage function computed
      36             :   bool _total_displacement_function;
      37             : };
      38             : 
      39             : #endif // GSL_ENABLED