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Refactor PolyatomicRecoil to accomodate DPAUserObject (idaholab#410)
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Sebastian Schunert
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Dec 27, 2019
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 */ | ||
| /**********************************************************************/ | ||
| #ifdef GSL_ENABLED | ||
|
|
||
| #pragma once | ||
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| #include "GeneralUserObject.h" | ||
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| class ParkinCoulterBase; | ||
| class PolyatomicDisplacementFunction; | ||
| class PolyatomicDamageEnergyFunction; | ||
| class PolyatomicDisplacementDerivativeFunction; | ||
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| template <> | ||
| InputParameters validParams<ParkinCoulterBase>(); | ||
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| class ParkinCoulterBase : public GeneralUserObject | ||
| { | ||
| public: | ||
| ParkinCoulterBase(const InputParameters & parameters); | ||
| void initialize() override {} | ||
|
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| protected: | ||
| /// recomputes the Polyatomic damage functions | ||
| void computeDamageFunctions(); | ||
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| std::vector<unsigned int> _atomic_numbers; | ||
| std::vector<Real> _mass_numbers; | ||
| std::vector<std::vector<Real>> _Ecap; | ||
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| std::vector<MyTRIM_NS::Element> _poly_mat; | ||
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| std::unique_ptr<PolyatomicDisplacementFunctionBase> _padf; | ||
| std::unique_ptr<PolyatomicDisplacementDerivativeFunction> _padf_derivative; | ||
| }; | ||
|
|
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| #endif // GSL_ENABLED |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,117 @@ | ||
| /**********************************************************************/ | ||
| /* DO NOT MODIFY THIS HEADER */ | ||
| /* MAGPIE - Mesoscale Atomistic Glue Program for Integrated Execution */ | ||
| /* */ | ||
| /* Copyright 2017 Battelle Energy Alliance, LLC */ | ||
| /* ALL RIGHTS RESERVED */ | ||
| /**********************************************************************/ | ||
| #ifdef GSL_ENABLED | ||
|
|
||
| #include "ParkinCoulterBase.h" | ||
| #include "PolyatomicDisplacementFunction.h" | ||
| #include "PolyatomicDamageEnergyFunction.h" | ||
| #include "PolyatomicDisplacementDerivativeFunction.h" | ||
| #include "MooseMesh.h" | ||
|
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| // mytrim includes | ||
| #include <mytrim/element.h> | ||
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| template <> | ||
| InputParameters | ||
| validParams<ParkinCoulterBase>() | ||
| { | ||
| InputParameters params = validParams<GeneralUserObject>(); | ||
| params.addRequiredParam<std::vector<unsigned int>>("Z", "Atomic numbers"); | ||
| params.addRequiredParam<std::vector<Real>>("A", "Mass numbers"); | ||
| params.addRequiredParam<std::vector<Real>>("number_fraction", "Number fractions"); | ||
| params.addRequiredParam<std::vector<Real>>("displacement_thresholds", "Dispacement thresholds"); | ||
| params.addParam<std::vector<Real>>("lattice_binding_energies", "Lattice binding energies"); | ||
| params.addParam<std::vector<std::vector<Real>>>( | ||
| "Ecap", "Capture energy Ecap_ij of species i being trapped in j site"); | ||
| params.addRangeCheckedParam<Real>("uniform_energy_spacing_threshold", | ||
| 10, | ||
| "uniform_energy_spacing_threshold >= 0", | ||
| "Threshold below which energy points are spaced uniformly."); | ||
| params.addRangeCheckedParam<Real>("uniform_energy_spacing", | ||
| 0.25, | ||
| "uniform_energy_spacing > 0", | ||
| "Uniform energy spacing below the threshold"); | ||
| params.addRequiredRangeCheckedParam<Real>( | ||
| "logarithmic_energy_spacing", | ||
| "logarithmic_energy_spacing > 1", | ||
| "Spacing of the energy points En in log space energy_spacing = E_{n+1} / En"); | ||
| params.addRequiredRangeCheckedParam<Real>( | ||
| "Emax", "Emax > 0", "Maximum desired energy to which displacement functions are computed"); | ||
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| // this should only be run once | ||
| params.set<ExecFlagEnum>("execute_on") = EXEC_TIMESTEP_BEGIN; | ||
| params.suppressParameter<ExecFlagEnum>("execute_on"); | ||
| return params; | ||
| } | ||
|
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| ParkinCoulterBase::ParkinCoulterBase(const InputParameters & parameters) | ||
| : GeneralUserObject(parameters), | ||
| _atomic_numbers(getParam<std::vector<unsigned int>>("Z")), | ||
| _mass_numbers(getParam<std::vector<Real>>("A")) | ||
| { | ||
| _Ecap = {{}}; | ||
| if (isParamValid("Ecap")) | ||
| _Ecap = getParam<std::vector<std::vector<Real>>>("Ecap"); | ||
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| std::vector<Real> N = getParam<std::vector<Real>>("number_fraction"); | ||
| std::vector<Real> threshold = getParam<std::vector<Real>>("displacement_thresholds"); | ||
| std::vector<Real> bind; | ||
| if (isParamValid("lattice_binding_energies")) | ||
| bind = getParam<std::vector<Real>>("lattice_binding_energies"); | ||
| else | ||
| bind.assign(_atomic_numbers.size(), 0.0); | ||
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| if (_atomic_numbers.size() != _mass_numbers.size() || _atomic_numbers.size() != N.size() || | ||
| _atomic_numbers.size() != threshold.size() || _atomic_numbers.size() != bind.size()) | ||
| mooseError("Size mismatch for at least one parameter array. Z, A, number_fraction, " | ||
| "displacement_thresholds and lattice_binding_energies" | ||
| "must all have the same length."); | ||
|
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| for (unsigned int j = 0; j < _atomic_numbers.size(); ++j) | ||
| { | ||
| MyTRIM_NS::Element element; | ||
| element._Z = _atomic_numbers[j]; | ||
| element._m = _mass_numbers[j]; | ||
| element._t = N[j]; | ||
| element._Edisp = threshold[j]; | ||
| element._Elbind = bind[j]; | ||
| _poly_mat.push_back(element); | ||
| } | ||
|
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| if (getParam<Real>("Emax") < getParam<Real>("uniform_energy_spacing_threshold")) | ||
| mooseError("Emax must be larger than uniform_energy_spacing_threshold."); | ||
| } | ||
|
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| void | ||
| ParkinCoulterBase::computeDamageFunctions() | ||
| { | ||
| Real energy = _padf->minEnergy(); | ||
| Real Emax = getParam<Real>("Emax"); | ||
| Real threshold = getParam<Real>("uniform_energy_spacing_threshold"); | ||
| Real dE = getParam<Real>("uniform_energy_spacing"); | ||
| Real logdE = getParam<Real>("logarithmic_energy_spacing"); | ||
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| for (;;) // while (energy <= Emax) | ||
| { | ||
| energy = energy < threshold ? energy + dE : energy * logdE; | ||
| if (energy > Emax) | ||
| { | ||
| _padf->advanceDisplacements(Emax); | ||
| break; | ||
| } | ||
|
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| // increment displacements for value of energy | ||
| _padf->advanceDisplacements(energy); | ||
| } | ||
|
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| if (_padf_derivative) | ||
| for (unsigned int n = 1; n < _padf->nEnergySteps(); ++n) | ||
| _padf_derivative->advanceDisplacements(_padf->energyPoint(n)); | ||
| } | ||
|
|
||
| #endif |
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