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rcpr minor changes #341

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Merged
drobnyjt merged 2 commits into from
Sep 2, 2026
Merged

rcpr minor changes #341

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d6023c7
rcpr minor changes
drobnyjt Aug 28, 2026
a4e6842
remove unused option from scat. int. morse func in librustbca
drobnyjt Sep 2, 2026
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8 changes: 5 additions & 3 deletions src/bca.rs
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Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
use super::*;
use rand::RngExt;


#[cfg(feature = "cpr_rootfinder")]
const CPR_ROOTFINDER_LOWER_BOUND: f64 = 1e-4;

Expand All @@ -17,6 +18,8 @@ use rcpr::rootfinders::{
real_polynomial_roots,
Config
};
#[cfg(feature = "cpr_rootfinder")]
use rcpr::chebyshev::ErrorCalc;

/// Geometrical quantities of binary collision.
pub struct BinaryCollisionGeometry {
Expand Down Expand Up @@ -606,8 +609,6 @@ fn transform(x: f64, l: f64) -> f64 {
l/(x*PI/2.).tan().powi(2)
}



#[cfg(feature = "cpr_rootfinder")]
/// Computes the distance of closest approach of two particles with atomic numbers `Za`, `Zb` and masses `Ma`, `Mb` for an arbitrary interaction potential (e.g., Morse) for a given impact parameter and incident energy `E0` using the Chebyshev-Proxy Root-Finder method.
///
Expand Down Expand Up @@ -655,7 +656,8 @@ pub fn cpr_rootfinder(Za: f64, Zb: f64, Ma: f64, Mb: f64, E0: f64, impact_parame
nmax,
complex_threshold,
far_from_zero,
interval_limit
interval_limit,
ErrorCalc::Relative,
);

let roots = find_roots(&g, vec![(lower_bound, upper_bound)], config)?;
Expand Down
5 changes: 2 additions & 3 deletions src/lib.rs
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Expand Up @@ -2175,8 +2175,8 @@ fn scattering_integrals(Za: f64, Zb: f64, Ma: f64, Mb: f64, E0: f64, p: f64, n_g

#[cfg(feature = "python")]
#[pyfunction]
#[pyo3(signature = (Za, Zb, Ma, Mb, E0, p, d, alpha, r0, n0=2, nmax=64, epsilon=1e-6, complex_threshold=0.0, far_from_zero=1e22, interval_limit=1e-3, n_gl_points=100, interaction_potential="KR_C"))]
fn scattering_integral_morse(Za: f64, Zb: f64, Ma: f64, Mb: f64, E0: f64, p: f64, d: f64, alpha: f64, r0: f64, n0: usize, nmax: usize, epsilon: f64, complex_threshold: f64, far_from_zero: f64, interval_limit: f64, n_gl_points: usize, interaction_potential: &str) -> PyResult<(f64, f64, f64)> {
#[pyo3(signature = (Za, Zb, Ma, Mb, E0, p, d, alpha, r0, n0=2, nmax=64, epsilon=1e-6, complex_threshold=0.0, far_from_zero=1e22, interval_limit=1e-3, n_gl_points=100))]
fn scattering_integral_morse(Za: f64, Zb: f64, Ma: f64, Mb: f64, E0: f64, p: f64, d: f64, alpha: f64, r0: f64, n0: usize, nmax: usize, epsilon: f64, complex_threshold: f64, far_from_zero: f64, interval_limit: f64, n_gl_points: usize) -> PyResult<(f64, f64, f64)> {
let E0 = E0*EV;
let p = p*ANGSTROM;
let d = d*EV;
Expand All @@ -2199,7 +2199,6 @@ fn scattering_integral_morse(Za: f64, Zb: f64, Ma: f64, Mb: f64, E0: f64, p: f64
let theta_gm = bca::gauss_mehler(Za, Zb, Ma, Mb, E0, p, x0, screening_length, potential, n_gl_points);
let theta_gl = bca::gauss_legendre(Za, Zb, Ma, Mb, E0, p, x0, screening_length, potential);


Ok((x0, theta_gm, theta_gl))
}

Expand Down
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