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Support combined single and multiple Coulomb scattering (#1230)
* Start adding support for combined single and multiple Coulomb scattering * Import polar angle limit and check for combined SS and MSC * Move material properties to material data and separate common SS and MSC data * Refactor Coulomb scattering data - Add a new data/params class for Wentzel OK&VI data that will be used by both the single Coulomb scattering model and the Wentzel VI MSC model - Import MscThetaLimit from EM parameters instead of the model PolarAngleLimit * Update material test * Update Wentzel distribution to support arbitrary cos theta min/max * Check kin factor and cross sections in Wentzel helper test * Defer WentzelVI cross section calculator * Get mott factor from helper, finish importing angle limit factor, and clean up code * Import nuclear form factor model from Geant4 * a_sq_factor can be zero with float * Change (1 - generate_canonical) --> generate_canonical in Wentzel distribution and update tests
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| Original file line number | Diff line number | Diff line change |
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| //----------------------------------*-C++-*----------------------------------// | ||
| // Copyright 2024 UT-Battelle, LLC, and other Celeritas developers. | ||
| // See the top-level COPYRIGHT file for details. | ||
| // SPDX-License-Identifier: (Apache-2.0 OR MIT) | ||
| //---------------------------------------------------------------------------// | ||
| //! \file celeritas/em/data/WentzelOKVIData.hh | ||
| //---------------------------------------------------------------------------// | ||
| #pragma once | ||
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|
||
| #include "corecel/Macros.hh" | ||
| #include "corecel/Types.hh" | ||
| #include "corecel/data/Collection.hh" | ||
| #include "celeritas/Constants.hh" | ||
| #include "celeritas/Quantities.hh" | ||
| #include "celeritas/Types.hh" | ||
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||
| namespace celeritas | ||
| { | ||
| //---------------------------------------------------------------------------// | ||
| /*! | ||
| * Parameters used in both single Coulomb scattering and Wentzel VI MSC models. | ||
| * | ||
| * When the single Coulomb scattering and Wentzel VI MSC models are used | ||
| * together, the MSC model is used to sample scatterings with angles below the | ||
| * polar angle limit, and the single scattering model is used for angles above | ||
| * the limit. | ||
| */ | ||
| struct CoulombParameters | ||
| { | ||
| //! Whether to use combined single and multiple scattering | ||
| bool is_combined{true}; | ||
| //! Polar angle limit between single and multiple scattering | ||
| real_type costheta_limit{-1}; | ||
| //! Factor for the screening coefficient | ||
| real_type screening_factor{1}; | ||
| //! Factor used to calculate the maximum scattering angle off of a nucleus | ||
| real_type a_sq_factor{0.5 | ||
| * ipow<2>(constants::hbar_planck * constants::c_light | ||
| * units::femtometer)}; | ||
| // Model for the form factor to use | ||
| NuclearFormFactorType form_factor_type{NuclearFormFactorType::exponential}; | ||
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| explicit CELER_FUNCTION operator bool() const | ||
| { | ||
| return costheta_limit >= -1 && costheta_limit <= 1 | ||
| && screening_factor > 0 && a_sq_factor >= 0 | ||
| && form_factor_type != NuclearFormFactorType::size_; | ||
| } | ||
| }; | ||
|
|
||
| //---------------------------------------------------------------------------// | ||
| /*! | ||
| * Per-element data used by the Coulomb scattering and Wentzel VI models. | ||
| * | ||
| * The matrix of coefficients used to approximate the ratio of the Mott to | ||
| * Rutherford cross sections was developed in T. Lijian, H. Quing and L. | ||
| * Zhengming, Radiat. Phys. Chem. 45 (1995), 235-245 and M. J. Boschini et al. | ||
| * arXiv:1111.4042 | ||
| */ | ||
| struct MottElementData | ||
| { | ||
| //!@{ | ||
| //! \name Dimensions for Mott coefficient matrices | ||
| static constexpr size_type num_mott_beta_bins = 6; | ||
| static constexpr size_type num_mott_theta_bins = 5; | ||
| static constexpr size_type num_mott_elements = 92; | ||
| //!@} | ||
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| using BetaArray = Array<real_type, num_mott_beta_bins>; | ||
| using ThetaArray = Array<real_type, num_mott_theta_bins>; | ||
| using MottCoeffMatrix = Array<BetaArray, num_mott_theta_bins>; | ||
|
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| //! Matrix of Mott coefficients [theta][beta] | ||
| MottCoeffMatrix mott_coeff; | ||
| }; | ||
|
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| //---------------------------------------------------------------------------// | ||
| /*! | ||
| * Constant shared data used by the Coulomb scattering and Wentzel VI models. | ||
| */ | ||
| template<Ownership W, MemSpace M> | ||
| struct WentzelOKVIData | ||
| { | ||
| template<class T> | ||
| using ElementItems = celeritas::Collection<T, W, M, ElementId>; | ||
| template<class T> | ||
| using IsotopeItems = celeritas::Collection<T, W, M, IsotopeId>; | ||
| template<class T> | ||
| using MaterialItems = Collection<T, W, M, MaterialId>; | ||
|
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| // User-assignable parameters | ||
| CoulombParameters params; | ||
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| // Constant prefactor for the squared momentum transfer [(MeV/c)^-2] | ||
| IsotopeItems<real_type> nuclear_form_prefactor; | ||
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| // Per element form factors | ||
| ElementItems<MottElementData> elem_data; | ||
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| // Inverse effective A^2/3 [1/mass^2/3] | ||
| MaterialItems<real_type> inv_mass_cbrt_sq; | ||
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| // Check if the data is initialized | ||
| explicit CELER_FUNCTION operator bool() const | ||
| { | ||
| return params && !elem_data.empty() | ||
| && params.is_combined == !inv_mass_cbrt_sq.empty(); | ||
| } | ||
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| template<Ownership W2, MemSpace M2> | ||
| WentzelOKVIData& operator=(WentzelOKVIData<W2, M2> const& other) | ||
| { | ||
| CELER_EXPECT(other); | ||
| params = other.params; | ||
| nuclear_form_prefactor = other.nuclear_form_prefactor; | ||
| elem_data = other.elem_data; | ||
| inv_mass_cbrt_sq = other.inv_mass_cbrt_sq; | ||
| return *this; | ||
| } | ||
| }; | ||
|
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| //---------------------------------------------------------------------------// | ||
| } // namespace celeritas |
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