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Prelim draft of replacement of geo with parry2d.
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Jon Drobny committed Jul 17, 2024
1 parent aac6437 commit b5c892e
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Showing 2 changed files with 28 additions and 23 deletions.
6 changes: 3 additions & 3 deletions src/main.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ pub use crate::consts::*;
pub use crate::structs::*;
pub use crate::input::{Input2D, InputHomogeneous2D, Input1D, Input0D, Options, InputFile, GeometryInput};
pub use crate::output::{OutputUnits};
pub use crate::geometry::{Geometry, GeometryElement, Mesh0D, Mesh1D, Mesh2D, HomogeneousMesh2D, ParryHomogeneousMesh2D};
pub use crate::geometry::{Geometry, GeometryElement, Mesh0D, Mesh1D, Mesh2D, ParryMesh2D, HomogeneousMesh2D, ParryHomogeneousMesh2D};
pub use crate::sphere::{Sphere, SphereInput, InputSphere};
pub use crate::physics::{physics_loop};

Expand Down Expand Up @@ -97,8 +97,8 @@ fn main() {
physics_loop::<Mesh1D>(particle_input_array, material, options, output_units);
},
GeometryType::MESH2D => {
let (particle_input_array, material, options, output_units) = input::input::<geometry::Mesh2D>(input_file);
physics_loop::<Mesh2D>(particle_input_array, material, options, output_units);
let (particle_input_array, material, options, output_units) = input::input::<geometry::ParryMesh2D>(input_file);
physics_loop::<ParryMesh2D>(particle_input_array, material, options, output_units);
},
GeometryType::SPHERE => {
let (particle_input_array, material, options, output_units) = input::input::<Sphere>(input_file);
Expand Down
45 changes: 25 additions & 20 deletions src/tests.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -592,21 +592,14 @@ fn extended_test_2D_geometry() {
points: vec![(0.0, 0.0), (1.0, 0.0), (2.0, 0.0), (3.0, 0.0), (4.0, 0.0), (4.0, 1.0), (3.0, 1.0), (3.0, 10.0), (2.0, 10.0), (2.0, 1.0), (1.0, 1.0), (1.0, 10.0), (0.0, 10.0), (0.0, 1.0)],
triangles: vec![(13, 12, 11), (13, 11, 10), (0, 13, 10), (0, 10, 1), (1, 10, 9), (1, 9, 2), (9, 8, 7), (9, 7, 6), (2, 9, 6), (2, 6, 3), (3, 6, 5), (3, 5, 4)],
densities: vec![vec![3e10, 3e10]; 12],
boundary: vec![0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 0],
simulation_boundary_points: vec![(-0.1, -0.1), (4.1, -0.1), (4.1, 10.1), (-0.1, 10.1), (-0.1, -0.1)],
boundary: vec![0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13],
simulation_boundary_points: vec![(-0.1, -0.1), (4.1, -0.1), (4.1, 10.1), (-0.1, 10.1)],
energy_barrier_thickness: 4e-4,
electronic_stopping_correction_factors: vec![1.0; 12],
};

let material_2D: material::Material<geometry::Mesh2D> = material::Material::<geometry::Mesh2D>::new(&material_parameters, &geometry_input_2D);
let material_2D: material::Material<geometry::ParryMesh2D> = material::Material::<geometry::ParryMesh2D>::new(&material_parameters, &geometry_input_2D);

if let Closest::Intersection(p) = material_2D.geometry.boundary.closest_point(&point!(x: 1.5e-6, y: 1.0001e-6)) {
println!("({} {})", p.x(), p.y());
} else if let Closest::SinglePoint(p) = material_2D.geometry.boundary.closest_point(&point!(x: 1.5e-6, y: 1.0001e-6)) {
println!("({} {})", p.x(), p.y());
} else {
panic!();
}

assert!(material_2D.inside(1.5e-6, 0.999e-6, 0.0));
assert!(!material_2D.inside(1.5e-6, 1.0001e-6, 0.0));
Expand Down Expand Up @@ -654,7 +647,7 @@ fn test_geometry() {
triangles: vec![(0, 1, 2), (0, 2, 3)],
densities: vec![vec![0.03, 0.03], vec![0.03, 0.03]],
boundary: vec![0, 1, 2, 3],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.), (0., 1.1*thickness/2.)],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.)],
energy_barrier_thickness: 10.,
electronic_stopping_correction_factors: vec![1.0, 1.0],
};
Expand All @@ -663,7 +656,7 @@ fn test_geometry() {
length_unit: "ANGSTROM".to_string(),
points: vec![(0., -thickness/2.), (depth, -thickness/2.), (depth, thickness/2.), (0., thickness/2.)],
densities: vec![0.03, 0.03],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.), (0., 1.1*thickness/2.)],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.)],
electronic_stopping_correction_factor: 1.0,
};

Expand All @@ -681,7 +674,7 @@ fn test_geometry() {
electronic_stopping_correction_factor: 1.0
};

let material_2D: material::Material<geometry::Mesh2D> = material::Material::<geometry::Mesh2D>::new(&material_parameters, &geometry_input_2D);
let material_2D: material::Material<geometry::ParryMesh2D> = material::Material::<geometry::ParryMesh2D>::new(&material_parameters, &geometry_input_2D);
let material_homogeneous_2D: material::Material<geometry::HomogeneousMesh2D> = material::Material::<geometry::HomogeneousMesh2D>::new(&material_parameters, &geometry_input_homogeneous_2D);
let material_1D: material::Material<geometry::Mesh1D> = material::Material::<geometry::Mesh1D>::new(&material_parameters, &geometry_input_1D);
let mut material_0D: material::Material<geometry::Mesh0D> = material::Material::<geometry::Mesh0D>::new(&material_parameters, &geometry_input_0D);
Expand All @@ -706,15 +699,27 @@ fn test_geometry() {
assert_eq!(material_2D.geometry.get_densities(0., 0., 0.), material_0D.geometry.get_densities(0., 0., 0.));
assert_eq!(material_2D.geometry.get_total_density(0., 0., 0.), material_0D.geometry.get_total_density(0., 0., 0.));
assert_eq!(material_2D.geometry.get_concentrations(0., 0., 0.), material_0D.geometry.get_concentrations(0., 0., 0.));
assert_eq!(material_2D.geometry.closest_point(-10., 0., 5.), material_0D.geometry.closest_point(-10., 0., 5.));
let (x2d, y2d, z2d) = material_2D.geometry.closest_point(0., 0., 0.);
let (x0d, y0d, z0d) = material_0D.geometry.closest_point(0., 0., 0.);
assert!(approx_eq!(f64, x2d, x0d, epsilon=1e-6), "2D: ({}, {}, {}) 0D: ({}, {}, {})", x2d, y2d, z2d, x0d, y0d, z0d);
assert!(approx_eq!(f64, y2d, y0d, epsilon=1e-6), "2D: ({}, {}, {}) 0D: ({}, {}, {})", x2d, y2d, z2d, x0d, y0d, z0d);
assert!(approx_eq!(f64, z2d, z0d, epsilon=1e-6), "2D: ({}, {}, {}) 0D: ({}, {}, {})", x2d, y2d, z2d, x0d, y0d, z0d);

assert_eq!(material_2D.geometry.get_densities(-10., 0., 5.), material_0D.geometry.get_densities(-10., 0., 5.));
assert_eq!(material_2D.geometry.get_ck(-10., 0., 5.), material_0D.geometry.get_ck(-10., 0., 5.));

assert_eq!(material_2D.geometry.get_ck(0., 0., 0.), material_homogeneous_2D.geometry.get_ck(0., 0., 0.));
assert_eq!(material_2D.geometry.get_densities(0., 0., 0.), material_homogeneous_2D.geometry.get_densities(0., 0., 0.));
assert_eq!(material_2D.geometry.get_total_density(0., 0., 0.), material_homogeneous_2D.geometry.get_total_density(0., 0., 0.));
assert_eq!(material_2D.geometry.get_concentrations(0., 0., 0.), material_homogeneous_2D.geometry.get_concentrations(0., 0., 0.));
assert_eq!(material_2D.geometry.closest_point(-10., 0., 5.), material_homogeneous_2D.geometry.closest_point(-10., 0., 5.));

let (x2d, y2d, z2d) = material_2D.geometry.closest_point(-10., 0., 5.);
let (x0d, y0d, z0d) = material_0D.geometry.closest_point(-10., 0., 5.);
assert!(approx_eq!(f64, x2d, x0d, epsilon=1e-6), "2D: ({}, {}, {}) 0D: ({}, {}, {})", x2d, y2d, z2d, x0d, y0d, z0d);
assert!(approx_eq!(f64, y2d, y0d, epsilon=1e-6), "2D: ({}, {}, {}) 0D: ({}, {}, {})", x2d, y2d, z2d, x0d, y0d, z0d);
assert!(approx_eq!(f64, z2d, z0d, epsilon=1e-6), "2D: ({}, {}, {}) 0D: ({}, {}, {})", x2d, y2d, z2d, x0d, y0d, z0d);


assert_eq!(material_2D.geometry.get_densities(-10., 0., 5.), material_homogeneous_2D.geometry.get_densities(-10., 0., 5.));
assert_eq!(material_2D.geometry.get_ck(-10., 0., 5.), material_homogeneous_2D.geometry.get_ck(-10., 0., 5.));
}
Expand Down Expand Up @@ -757,7 +762,7 @@ fn test_surface_binding_energy_barrier() {
triangles: vec![(0, 1, 2), (0, 2, 3)],
densities: vec![vec![0.03, 0.03], vec![0.03, 0.03]],
boundary: vec![0, 1, 2, 3],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.), (0., 1.1*thickness/2.)],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.)],
energy_barrier_thickness: 10.,
electronic_stopping_correction_factors: vec![1.0, 1.0],
};
Expand All @@ -768,7 +773,7 @@ fn test_surface_binding_energy_barrier() {
electronic_stopping_correction_factor: 1.0
};

let material_2D: material::Material<geometry::Mesh2D> = material::Material::<geometry::Mesh2D>::new(&material_parameters, &geometry_input_2D);
let material_2D: material::Material<geometry::ParryMesh2D> = material::Material::<geometry::ParryMesh2D>::new(&material_parameters, &geometry_input_2D);
let mut material_0D: material::Material<geometry::Mesh0D> = material::Material::<geometry::Mesh0D>::new(&material_parameters, &geometry_input_0D);
material_0D.geometry.energy_barrier_thickness = 10.*ANGSTROM;

Expand Down Expand Up @@ -982,13 +987,13 @@ fn test_momentum_conservation() {
triangles: vec![(0, 1, 2), (0, 2, 3)],
points: vec![(0., -thickness/2.), (depth, -thickness/2.), (depth, thickness/2.), (0., thickness/2.)],
densities: vec![vec![0.06306], vec![0.06306]],
boundary: vec![0, 1, 2, 3],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.), (0., 1.1*thickness/2.)],
boundary: vec![3, 2, 1, 0],
simulation_boundary_points: vec![(0., 1.1*thickness/2.), (depth, 1.1*thickness/2.), (depth, -1.1*thickness/2.), (0., -1.1*thickness/2.)],
electronic_stopping_correction_factors: vec![0.0, 0.0],
energy_barrier_thickness: 0.,
};

let material_1: material::Material<geometry::Mesh2D> = material::Material::<geometry::Mesh2D>::new(&material_parameters, &geometry_input);
let material_1: material::Material<geometry::ParryMesh2D> = material::Material::<geometry::ParryMesh2D>::new(&material_parameters, &geometry_input);

for high_energy_free_flight_paths in vec![true, false] {
for potential in vec![InteractionPotential::KR_C, InteractionPotential::MOLIERE, InteractionPotential::ZBL, InteractionPotential::LENZ_JENSEN] {
Expand Down

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