diff --git a/examples/test_morse.py b/examples/test_morse.py index 6de9119..227203c 100644 --- a/examples/test_morse.py +++ b/examples/test_morse.py @@ -180,8 +180,8 @@ def run_krc_morse_potential(energy, index, num_samples=10000, run_sim=True): R_E_2 = np.zeros(num_energies) for index, energy in enumerate(energies): - R_N[index], R_E[index] = run_krc_morse_potential(energy, index, num_samples=num_samples, run_sim=False) - R_N_2[index], R_E_2[index] = run_morse_potential(energy, index, num_samples=num_samples, run_sim=False) + R_N[index], R_E[index] = run_krc_morse_potential(energy, index, num_samples=num_samples, run_sim=True) + R_N_2[index], R_E_2[index] = run_morse_potential(energy, index, num_samples=num_samples, run_sim=True) plt.semilogx(energies, R_N, label='R_N Morse-Kr-C H-Ni, Es=1.5eV', color='purple') plt.semilogx(energies, R_N_2, label='R_N Morse H-Ni, Es=1.5eV', color='green') diff --git a/src/geometry.rs b/src/geometry.rs index 8e3d31a..a915629 100644 --- a/src/geometry.rs +++ b/src/geometry.rs @@ -66,6 +66,7 @@ impl Geometry for Mesh0D { let electronic_stopping_correction_factor = input.electronic_stopping_correction_factor; let densities: Vec = input.densities.iter().map(|element| element/(length_unit).powi(3)).collect(); + assert!(densities.len() > 0, "Input Error: density list empty."); let total_density: f64 = densities.iter().sum(); @@ -135,6 +136,7 @@ impl Geometry for Mesh1D { let layer_thicknesses = geometry_input.layer_thicknesses.clone(); let electronic_stopping_correction_factors = geometry_input.electronic_stopping_correction_factors.clone(); + assert!(electronic_stopping_correction_factors.len() > 0, "Input Error: Electronic stopping correction factor list empty."); let n = layer_thicknesses.len(); let mut layers: Vec = Vec::with_capacity(n); @@ -433,7 +435,7 @@ impl Geometry for Mesh2D { let simulation_boundary_points = geometry_input.simulation_boundary_points.clone(); let electronic_stopping_correction_factors = geometry_input.electronic_stopping_correction_factors.clone(); - + assert!(electronic_stopping_correction_factors.len() > 0, "Input Error: Electronic stopping correction factor list empty."); let n = triangles.len(); let mut cells: Vec = Vec::with_capacity(n);