diff --git a/include/other/ThreadedRecoilDiracSourceLoop.h b/include/other/ThreadedRecoilDiracSourceLoop.h index 208c664b..35d39842 100644 --- a/include/other/ThreadedRecoilDiracSourceLoop.h +++ b/include/other/ThreadedRecoilDiracSourceLoop.h @@ -39,10 +39,7 @@ class ThreadedRecoilDiracSourceLoop : public ThreadedRecoilLoopBase void addDefectToResult(const Point & p, unsigned int var, Real weight, DefectType type); /// add deposited energy to the result list - void addEnergyToResult(const Point & /*p*/, Real /*edep*/) - { - mooseError("Energy deposition is not implemented for dirac-based TRIM runs."); - } + void addEnergyToResult(const Point & p, Real edep); /// data such as interstitials and vacancies produced will be stored here MyTRIMResultList _result_list; @@ -53,17 +50,18 @@ struct ThreadedRecoilDiracSourceLoop::MyTRIMResult MyTRIMResult(const Point & location, unsigned int var, ThreadedRecoilDiracSourceLoop::DefectType type, - dof_id_type elem_id) - : _location(location), _var(var), _type(type), _elem_id(elem_id) + dof_id_type elem_id, Real weight = 1) + : _location(location), _var(var), _type(type), _elem_id(elem_id), _weight(weight) { } - MyTRIMResult() : _location(), _var(0), _type(NONE), _elem_id(libMesh::invalid_uint) {} + MyTRIMResult() : _location(), _var(0), _type(NONE), _elem_id(libMesh::invalid_uint), _weight(1) {} Point _location; unsigned int _var; DefectType _type; dof_id_type _elem_id; + Real _weight; }; template <> @@ -71,4 +69,3 @@ void dataStore(std::ostream &, ThreadedRecoilDiracSourceLoop::MyTRIMResult &, vo template <> void dataLoad(std::istream &, ThreadedRecoilDiracSourceLoop::MyTRIMResult &, void *); - diff --git a/include/other/ThreadedRecoilLoopBase.h b/include/other/ThreadedRecoilLoopBase.h index 930a323d..5e4f07f7 100644 --- a/include/other/ThreadedRecoilLoopBase.h +++ b/include/other/ThreadedRecoilLoopBase.h @@ -61,7 +61,7 @@ class ThreadedRecoilLoopBase Real & distance) const; #endif // GSL_ENABLED - /// defect type enum (vacancies, interstitials, and incoming and outgoing replacements) + /// defect type enum (vacancies, interstitials, incoming and outgoing replacements, and energy deposition) enum DefectType { NONE = -1, @@ -69,7 +69,8 @@ class ThreadedRecoilLoopBase INTERSTITIAL, REPLACEMENT_IN, REPLACEMENT_OUT, - N_DEFECTS + N_DEFECTS, + ENERGY_DEPOSITION = 5 }; protected: diff --git a/include/vectorpostprocessors/MyTRIMDiracEnergyResult.h b/include/vectorpostprocessors/MyTRIMDiracEnergyResult.h new file mode 100644 index 00000000..f6f8a2f0 --- /dev/null +++ b/include/vectorpostprocessors/MyTRIMDiracEnergyResult.h @@ -0,0 +1,42 @@ +/**********************************************************************/ +/* DO NOT MODIFY THIS HEADER */ +/* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */ +/* */ +/* Copyright 2017 Battelle Energy Alliance, LLC */ +/* ALL RIGHTS RESERVED */ +/**********************************************************************/ + +#pragma once + +#include "GeneralVectorPostprocessor.h" + +class MyTRIMDiracEnergyResult; +class MyTRIMDiracRun; + +template <> +InputParameters validParams(); + +/** + * Outputs the list of MyTRIM energy deposition events + * compiled with the the MyTRIMDiracRunner + */ +class MyTRIMDiracEnergyResult : public GeneralVectorPostprocessor +{ +public: + MyTRIMDiracEnergyResult(const InputParameters & parameters); + + virtual void initialize(); + virtual void execute(); + virtual void finalize(); + +protected: + const MyTRIMDiracRun & _mytrim; + + ///@{ coordinates of the defects + VectorPostprocessorValue & _x; + VectorPostprocessorValue & _y; + VectorPostprocessorValue & _z; + VectorPostprocessorValue & _elem_id; + VectorPostprocessorValue & _energy_deposition; + ///@} +}; diff --git a/src/other/ThreadedRecoilDiracSourceLoop.C b/src/other/ThreadedRecoilDiracSourceLoop.C index 3e7dc7f9..4b26834a 100644 --- a/src/other/ThreadedRecoilDiracSourceLoop.C +++ b/src/other/ThreadedRecoilDiracSourceLoop.C @@ -43,6 +43,14 @@ ThreadedRecoilDiracSourceLoop::addDefectToResult(const Point & p, _result_list.push_back(MyTRIMResult(p, var, type, elem->id())); } +void +ThreadedRecoilDiracSourceLoop::addEnergyToResult(const Point & p, Real edep) +{ + const Elem * elem = (*_pl)(p); + if (elem != nullptr) + _result_list.push_back(MyTRIMResult(p, 0, ENERGY_DEPOSITION, elem->id(), edep)); +} + template <> void dataStore(std::ostream & stream, ThreadedRecoilDiracSourceLoop::MyTRIMResult & dsl, void * context) @@ -51,6 +59,7 @@ dataStore(std::ostream & stream, ThreadedRecoilDiracSourceLoop::MyTRIMResult & d dataStore(stream, dsl._var, context); dataStore(stream, dsl._type, context); dataStore(stream, dsl._elem_id, context); + dataStore(stream, dsl._weight, context); } template <> @@ -61,4 +70,5 @@ dataLoad(std::istream & stream, ThreadedRecoilDiracSourceLoop::MyTRIMResult & ds dataLoad(stream, dsl._var, context); dataLoad(stream, dsl._type, context); dataLoad(stream, dsl._elem_id, context); + dataLoad(stream, dsl._weight, context); } diff --git a/src/vectorpostprocessors/MyTRIMDiracEnergyResult.C b/src/vectorpostprocessors/MyTRIMDiracEnergyResult.C new file mode 100644 index 00000000..6bacca10 --- /dev/null +++ b/src/vectorpostprocessors/MyTRIMDiracEnergyResult.C @@ -0,0 +1,63 @@ +/**********************************************************************/ +/* DO NOT MODIFY THIS HEADER */ +/* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */ +/* */ +/* Copyright 2017 Battelle Energy Alliance, LLC */ +/* ALL RIGHTS RESERVED */ +/**********************************************************************/ + +#include "MyTRIMDiracEnergyResult.h" +#include "MyTRIMDiracRun.h" + +registerMooseObject("MagpieApp", MyTRIMDiracEnergyResult); + +template <> +InputParameters +validParams() +{ + InputParameters params = validParams(); + params.addRequiredParam( + "runner", "Name of the MyTRIMDiracRun userobject to pull data from."); + return params; +} + +MyTRIMDiracEnergyResult::MyTRIMDiracEnergyResult(const InputParameters & parameters) + : GeneralVectorPostprocessor(parameters), + _mytrim(getUserObject("runner")), + _x(declareVector("x")), + _y(declareVector("y")), + _z(declareVector("z")), + _elem_id(declareVector("elem_id")), + _energy_deposition(declareVector("energy_deposition")) +{ +} + +void +MyTRIMDiracEnergyResult::initialize() +{ + _x.clear(); + _y.clear(); + _z.clear(); + _elem_id.clear(); + _energy_deposition.clear(); +} + +void +MyTRIMDiracEnergyResult::execute() +{ + for (auto && entry : _mytrim.result()) + if (static_cast(entry._type) == 5) + { + _x.push_back(entry._location(0)); + _y.push_back(entry._location(1)); + _z.push_back(entry._location(2)); + _elem_id.push_back(entry._elem_id); + _energy_deposition.push_back(entry._weight); + } +} + +void +MyTRIMDiracEnergyResult::finalize() +{ + // the MyTRIMDiracRunner already does the necessary communication +} diff --git a/tests/vectorpostprocessors/dirac_energy_result.i b/tests/vectorpostprocessors/dirac_energy_result.i new file mode 100644 index 00000000..469c5903 --- /dev/null +++ b/tests/vectorpostprocessors/dirac_energy_result.i @@ -0,0 +1,76 @@ +box_half_length = 50 + +[Mesh] + type = MyTRIMMesh + dim = 3 + nx = 10 + ny = 10 + nz = 10 + xmin = -${box_half_length} + xmax = ${box_half_length} + ymin = -${box_half_length} + ymax = ${box_half_length} + zmin = -${box_half_length} + zmax = ${box_half_length} +[] + +[Problem] + kernel_coverage_check = false +[] + +[Variables] + [./T] + [../] +[] + +[AuxVariables] + # unit is atoms per nm^3 + [./c] + initial_condition = 84.91232 + [../] +[] + +[UserObjects] + [./pka_gun] + type = PKAGun + m = 63.55 + Z = 29 + E = 50e3 + direction = '1 0 0' + point = '0 0 0' + num_pkas = 1 + [../] + [./rasterizer] + type = MyTRIMRasterizer + var = c + M = '63.55' + Z = '29' + pka_generator = pka_gun + length_unit = NANOMETER + var_physical_meaning = NUMBER_DENSITY + trim_module = ENERGY_DEPOSITION + [../] + [./runner] + type = MyTRIMDiracRun + rasterizer = rasterizer + [../] +[] + +[VectorPostprocessors] + [./dirac_energy] + type = MyTRIMDiracEnergyResult + runner = runner + [../] +[] + +[Executioner] + type = Transient + num_steps = 1 + nl_abs_tol = 1e-10 +[] + +[Outputs] + exodus = true + csv = true + hide = c +[] diff --git a/tests/vectorpostprocessors/gold/dirac_energy_result_out_dirac_energy_0001.csv b/tests/vectorpostprocessors/gold/dirac_energy_result_out_dirac_energy_0001.csv new file mode 100644 index 00000000..19637fbf --- /dev/null +++ b/tests/vectorpostprocessors/gold/dirac_energy_result_out_dirac_energy_0001.csv @@ -0,0 +1,15094 @@ +x,y,z,elem_id,energy_deposition +0,0,0,555,0.21879309271 +8.8229779288968e-05,0,0,555,0.02035606892383 +8.8229779288968e-05,0,0,555,0.69989158434129 +0.20252068756344,0.00039419260822695,-0.00015469640421105,455,46.704505638125 +0.20252068756344,0.00039419260822695,-0.00015469640421105,455,7.4083939837196 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b/tests/vectorpostprocessors/tests index 37126406..fb630e5f 100644 --- a/tests/vectorpostprocessors/tests +++ b/tests/vectorpostprocessors/tests @@ -39,4 +39,10 @@ csvdiff = 'fourierpowerspectrum_out_power_0000.csv' required_objects = 'FourierTransform FourierPowerSpectrum' [../] + + [./dirac_energy_result] + type = CSVDiff + input = 'dirac_energy_result.i' + csvdiff = 'dirac_energy_result_out_dirac_energy_0001.csv' + [../] []