nereids_endf/

sammy.rs

//! SAMMY test-suite file parsers.
//!
//! Parses SAMMY `.par` (resonance parameters), `.inp` (input configuration),
//! and `.plt` (plot reference output) files from the `samtry/` test suite.
//! These parsers are intentionally minimal — they cover the subset of SAMMY's
//! format needed for Phase 1 transmission validation (issue #292).
//!
//! ## SAMMY Reference
//! - SAMMY Manual, Section 2 (input file format)
//! - SAMMY Manual, Section 8 (parameter file format)
//! - `samtry/tr007/`, `samtry/tr004/`, etc. for concrete examples

use std::fmt;

use nereids_core::types::Isotope;

use crate::resonance::{
    LGroup, RExternalEntry, Resonance, ResonanceData, ResonanceFormalism, ResonanceRange,
};

// ─── Error type ────────────────────────────────────────────────────────────────

/// Error from parsing a SAMMY file.
#[derive(Debug)]
pub struct SammyParseError {
    pub message: String,
}

impl fmt::Display for SammyParseError {
    fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
        write!(f, "SAMMY parse error: {}", self.message)
    }
}

impl std::error::Error for SammyParseError {}

impl SammyParseError {
    fn new(msg: impl Into<String>) -> Self {
        Self {
            message: msg.into(),
        }
    }
}

// ─── .par file types ───────────────────────────────────────────────────────────

/// A single resonance from a SAMMY `.par` file.
#[derive(Debug, Clone)]
pub struct SammyResonance {
    /// Resonance energy (eV).
    pub energy_ev: f64,
    /// Radiation (gamma) width Γ_γ (eV). Converted from meV in file.
    pub gamma_gamma_ev: f64,
    /// Neutron width Γ_n (eV). Converted from meV in file.
    pub gamma_n_ev: f64,
    /// First fission width (eV). Zero for non-fissile isotopes.
    pub gamma_f1_ev: f64,
    /// Second fission width (eV). Zero for non-fissile isotopes.
    pub gamma_f2_ev: f64,
    /// Spin group index (1-based, references `.inp` Card Set 10).
    pub spin_group: u32,
}

/// Per-isotope mass and abundance entry from "ISOTOPIC MASSES AND ABUNDANCES
/// FOLLOW" section in a SAMMY `.par` file.
///
/// SAMMY Ref: `IsotopicMassesAndAbundances.cpp`, Manual Section II.B.1.e
#[derive(Debug, Clone)]
pub struct IsotopicMass {
    /// Atomic weight ratio (target mass / neutron mass) for this isotope.
    pub awr: f64,
    /// Fractional abundance (number fraction) of this isotope in the sample.
    pub abundance: f64,
    /// 1-based spin group indices assigned to this isotope.
    pub spin_groups: Vec<u32>,
}

/// Parsed SAMMY `.par` file.
#[derive(Debug, Clone)]
pub struct SammyParFile {
    pub resonances: Vec<SammyResonance>,
    /// Per-spin-group channel radius overrides from "RADIUS PARAMETERS FOLLOW".
    /// Maps 1-based spin group index → effective channel radius in fm.
    /// When present, overrides the global scattering radius from the .inp file.
    pub radius_overrides: std::collections::HashMap<u32, f64>,
    /// Per-spin-group R-external parameters from "R-EXTERNAL PARAMETERS FOLLOW".
    /// Maps 1-based spin group index → 7 R-external parameters
    /// [E_low, E_up, R_con, R_lin, s_con, s_lin, R_quad].
    ///
    /// SAMMY Ref: mpar03.f90 Readrx, Manual Section II.B.1.d
    pub r_external: std::collections::HashMap<u32, [f64; 7]>,
    /// Per-isotope AWR and abundance from "ISOTOPIC MASSES AND ABUNDANCES FOLLOW".
    /// When present, overrides .inp spin group abundances and provides per-isotope
    /// AWR values (the .inp only has a global AWR from Card 2).
    ///
    /// SAMMY Ref: `IsotopicMassesAndAbundances.cpp`
    pub isotopic_masses: Vec<IsotopicMass>,
}

// ─── .inp file types ───────────────────────────────────────────────────────────

/// Spin group definition from `.inp` Card Set 10.
#[derive(Debug, Clone)]
pub struct SammySpinGroup {
    /// 1-based group index.
    pub index: u32,
    /// Total angular momentum J.  May be negative per SAMMY sign convention
    /// (negative J distinguishes spin groups with the same |J|).
    pub j: f64,
    /// Orbital angular momentum L (from the channel line).
    pub l: u32,
    /// Statistical weight / abundance.
    pub abundance: f64,
    /// Per-spin-group target spin I, parsed from columns \[30:35\] of each
    /// header line.  Defaults to 0.0 (even-even nuclei).
    pub target_spin: f64,
    /// Optional isotope label from the header line (columns ~52+),
    /// e.g. "Cu65", "Cu63".  Present in multi-isotope SAMMY cases.
    pub isotope_label: Option<String>,
}

/// Observation type parsed from the SAMMY `.inp` keyword block.
///
/// Determines what physical quantity SAMMY's Th_initial column represents:
/// - Transmission/TotalCrossSection → σ_total
/// - Fission → σ_fission
#[derive(Debug, Clone, Copy, PartialEq, Default)]
pub enum SammyObservationType {
    #[default]
    Transmission,
    TotalCrossSection,
    Fission,
}

/// Beamline and sample configuration from a SAMMY `.inp` file.
#[derive(Debug, Clone)]
pub struct SammyInpConfig {
    pub title: String,
    /// Isotope symbol as written in the file (e.g. "60NI", "FE56").
    pub isotope_symbol: String,
    /// Atomic weight ratio (target mass / neutron mass).
    pub awr: f64,
    /// Lower energy bound for resonance range (eV).
    pub energy_min_ev: f64,
    /// Upper energy bound for resonance range (eV).
    pub energy_max_ev: f64,
    /// Sample temperature (K).
    pub temperature_k: f64,
    /// Flight path length (m).
    pub flight_path_m: f64,
    /// Card 5, field 3: Deltal — flight path uncertainty (SAMMY units).
    ///
    /// Maps to rslRes parameter 1 → Bo2 in SAMMY's resolution broadening.
    /// SAMMY Ref: `minp06.f90` line 226.
    pub delta_l_sammy: f64,
    /// Card 5, field 4: Deltae — exponential tail parameter (SAMMY units).
    ///
    /// Maps to rslRes parameter 3 → Co2 in SAMMY's resolution broadening.
    /// When zero, no exponential broadening is applied (Iesopr=1, pure Gaussian).
    pub delta_e_sammy: f64,
    /// Card 5, field 5: Deltag — timing uncertainty (SAMMY units).
    ///
    /// Maps to rslRes parameter 2 → Ao2 in SAMMY's resolution broadening.
    pub delta_g_sammy: f64,
    /// When true, broadening is explicitly disabled for this case
    /// (e.g., `BROADENING IS NOT WANTED` or `NO LOW-ENERGY BROADENING`).
    pub no_broadening: bool,
    /// BROADENING card override for Deltal (rslRes param 1).
    /// Non-zero values override Card 5 `delta_l_sammy`.
    /// SAMMY Ref: `minp18.f90` lines 89-94.
    pub broadening_delta_l: Option<f64>,
    /// BROADENING card override for Deltag (rslRes param 2).
    pub broadening_delta_g: Option<f64>,
    /// BROADENING card override for Deltae (rslRes param 3).
    pub broadening_delta_e: Option<f64>,
    /// Scattering radius (fm).
    pub scattering_radius_fm: f64,
    /// Sample thickness (atoms/barn).
    pub thickness_atoms_barn: f64,
    /// Target nuclear spin I.  Determines the statistical weight
    /// g_J = (2J+1) / ((2I+1)(2s+1)).  Parsed from field 6 of the
    /// spin group header in Card Set 10 (all headers should agree).
    /// Defaults to 0.0 (even-even nuclei like Fe-56, Ni-58, Ni-60).
    pub target_spin: f64,
    /// Spin group definitions.
    pub spin_groups: Vec<SammySpinGroup>,
    /// Observation type (Transmission, TotalCrossSection, or Fission).
    pub observation_type: SammyObservationType,
}

impl SammyInpConfig {
    /// Effective Deltal: BROADENING card override if non-zero, else Card 5.
    #[must_use]
    pub fn effective_delta_l(&self) -> f64 {
        self.broadening_delta_l
            .filter(|&v| v != 0.0)
            .unwrap_or(self.delta_l_sammy)
    }

    /// Effective Deltag: BROADENING card override if non-zero, else Card 5.
    #[must_use]
    pub fn effective_delta_g(&self) -> f64 {
        self.broadening_delta_g
            .filter(|&v| v != 0.0)
            .unwrap_or(self.delta_g_sammy)
    }

    /// Effective Deltae: BROADENING card override if non-zero, else Card 5.
    #[must_use]
    pub fn effective_delta_e(&self) -> f64 {
        self.broadening_delta_e
            .filter(|&v| v != 0.0)
            .unwrap_or(self.delta_e_sammy)
    }
}

/// Convert SAMMY resolution parameters to NEREIDS-convention values.
///
/// SAMMY stores resolution parameters in a different convention from NEREIDS:
///
/// | SAMMY coefficient | Formula | NEREIDS equivalent |
/// |---|---|---|
/// | Ao2 = (1.20112·Deltag / (Sm2·Dist))² | timing | `delta_t = Deltag / (2·√ln2)` |
/// | Bo2 = (0.81650·Deltal / Dist)² | path | `delta_l = Deltal / √6` |
///
/// where 1.20112 = 1/√ln2, 0.81650 = √(2/3), Sm2 = TOF_FACTOR = 72.298.
///
/// SAMMY Ref: `RslResolutionFunction_M.f90` (getAo2 lines 143-161, getBo2 lines 165-179)
///
/// Returns `None` if all effective Deltal, Deltag, and Deltae are zero
/// (no resolution broadening).
/// Otherwise returns `Some((flight_path_m, delta_t_us, delta_l_m, delta_e))`.
///
/// The fourth element `delta_e` is the exponential tail parameter (raw SAMMY
/// Deltae units, passed through without conversion). When non-zero, the
/// resolution kernel is the convolution of a Gaussian with an exponential
/// tail (SAMMY Iesopr=3).
#[must_use]
pub fn sammy_to_nereids_resolution(inp: &SammyInpConfig) -> Option<(f64, f64, f64, f64)> {
    if inp.no_broadening {
        return None;
    }

    let delta_l = inp.effective_delta_l();
    let delta_g = inp.effective_delta_g();
    let delta_e = inp.effective_delta_e();

    if delta_l == 0.0 && delta_g == 0.0 && delta_e == 0.0 {
        return None;
    }

    // Convert from SAMMY convention to NEREIDS convention.
    let delta_t_us = delta_g / (2.0 * 2.0_f64.ln().sqrt());
    let delta_l_m = delta_l / 6.0_f64.sqrt();
    // delta_e: no conversion needed — raw SAMMY Deltae maps directly to
    // NEREIDS's exp_width formula: Widexp = 2·Deltae·E^(3/2)/(TOF_FACTOR·L).
    // SAMMY Ref: RslResolutionFunction_M.f90 getCo2, mrsl4.f90 Wdsint.

    Some((inp.flight_path_m, delta_t_us, delta_l_m, delta_e))
}

// ─── .plt file types ───────────────────────────────────────────────────────────

/// A single record from a SAMMY `.plt` reference output file.
#[derive(Debug, Clone)]
pub struct SammyPltRecord {
    /// Energy (keV). SAMMY .plt files use keV, not eV.
    pub energy_kev: f64,
    /// Experimental data (cross-section in barns, or transmission).
    pub data: f64,
    /// Uncertainty on the data.
    pub uncertainty: f64,
    /// Theoretical value before fitting (our comparison target).
    pub theory_initial: f64,
    /// Theoretical value after fitting.
    pub theory_final: f64,
}

// ─── .plt parser ───────────────────────────────────────────────────────────────

/// Parse a SAMMY `.plt` file (5-column reference output with header).
///
/// Format:
/// ```text
///       Energy            Data      Uncertainty     Th_initial      Th_final
///    1.1330168       8.9078373      0.32005507       8.4964191       8.5014004
/// ```
pub fn parse_sammy_plt(content: &str) -> Result<Vec<SammyPltRecord>, SammyParseError> {
    let mut records = Vec::new();
    for (i, line) in content.lines().enumerate() {
        let trimmed = line.trim();
        if trimmed.is_empty() {
            continue;
        }
        // Skip header line (contains non-numeric text).
        if trimmed.starts_with("Energy") || trimmed.contains("Th_initial") {
            continue;
        }
        let fields: Vec<&str> = trimmed.split_whitespace().collect();
        if fields.len() < 4 {
            return Err(SammyParseError::new(format!(
                "line {}: expected >=4 columns, got {}",
                i + 1,
                fields.len()
            )));
        }
        let parse = |s: &str, col: &str| {
            s.parse::<f64>().map_err(|e| {
                SammyParseError::new(format!("line {}: cannot parse {col}: {e}", i + 1))
            })
        };
        // Some .plt files have only 4 columns (no Th_final) when SAMMY
        // did not fit (e.g., "reconstruct cross sections" mode).
        records.push(SammyPltRecord {
            energy_kev: parse(fields[0], "energy")?,
            data: parse(fields[1], "data")?,
            uncertainty: parse(fields[2], "uncertainty")?,
            theory_initial: parse(fields[3], "theory_initial")?,
            theory_final: if fields.len() >= 5 {
                parse(fields[4], "theory_final")?
            } else {
                0.0
            },
        });
    }
    if records.is_empty() {
        return Err(SammyParseError::new("no data records found in .plt file"));
    }
    Ok(records)
}

// ─── .par parser ───────────────────────────────────────────────────────────────

/// Parse a Fortran-style floating-point literal.
///
/// Handles compact exponent notation without 'E': `5.400000-5` → `5.4e-5`,
/// `1.23+3` → `1.23e3`. Also handles Fortran D-exponent: `1.23D-5` → `1.23e-5`.
/// Standard notation (`1.23E-5`, `1.23`) is also handled.
fn parse_fortran_float(s: &str) -> Result<f64, std::num::ParseFloatError> {
    // Try standard parse first (fast path).
    if let Ok(v) = s.parse::<f64>() {
        return Ok(v);
    }
    // Handle Fortran D-exponent: "1.23D-5" or "1.23d+3" → replace D/d with E.
    if let Some(pos) = s.find(['D', 'd']) {
        let mut fixed = String::with_capacity(s.len());
        fixed.push_str(&s[..pos]);
        fixed.push('E');
        fixed.push_str(&s[pos + 1..]);
        return fixed.parse::<f64>();
    }
    // Look for a bare +/- exponent after a digit: "1.23-5" or "1.23+3".
    // Skip the first character to avoid matching a leading sign.
    if s.len() > 1 {
        for (i, c) in s[1..].char_indices() {
            let pos = i + 1; // position in original string
            if (c == '+' || c == '-') && s.as_bytes()[pos - 1].is_ascii_digit() {
                let mut fixed = String::with_capacity(s.len() + 1);
                fixed.push_str(&s[..pos]);
                fixed.push('E');
                fixed.push_str(&s[pos..]);
                return fixed.parse::<f64>();
            }
        }
    }
    s.parse::<f64>()
}

/// Parse a SAMMY `.par` file (resonance parameters).
///
/// Uses Fortran fixed-width column parsing (FORMAT 5F11.4, 5I2, I2):
///   cols  0-10: E_res (eV)         — 11 chars
///   cols 11-21: Γ_γ (meV)          — 11 chars
///   cols 22-32: Γ_n (meV)          — 11 chars
///   cols 33-43: Γ_f1 (meV)         — 11 chars
///   cols 44-54: Γ_f2 (meV)         — 11 chars
///   cols 55-64: vary flags (5×I2)  — 10 chars
///   cols 65-66: spin_group_id (I2) — 2 chars
///
/// Widths are in meV in the file; this function converts to eV.
///
/// SAMMY Ref: `ResonanceParameterIO.cpp`, `mrpti.f90`.
pub fn parse_sammy_par(content: &str) -> Result<SammyParFile, SammyParseError> {
    let mut resonances = Vec::new();

    for (i, line) in content.lines().enumerate() {
        let trimmed = line.trim();
        // Stop at blank line or EXPLICIT keyword.
        if trimmed.is_empty() || trimmed.starts_with("EXPLICIT") {
            break;
        }

        // Need at least enough characters for E + Γ_γ + Γ_n (33 chars).
        if line.len() < 33 {
            return Err(SammyParseError::new(format!(
                "line {}: too short for .par format (need ≥33 chars, got {})",
                i + 1,
                line.len()
            )));
        }

        let parse_col = |start: usize, end: usize, name: &str| -> Result<f64, SammyParseError> {
            let s = if start >= line.len() {
                // Column starts past line end — treat missing as zero.
                ""
            } else {
                line[start..end.min(line.len())].trim()
            };
            if s.is_empty() {
                return Ok(0.0);
            }
            parse_fortran_float(s).map_err(|e| {
                SammyParseError::new(format!("line {}: cannot parse {name} ({s:?}): {e}", i + 1))
            })
        };

        let energy_ev = parse_col(0, 11, "E_res")?;
        let gamma_gamma_mev = parse_col(11, 22, "Γ_γ")?;
        let gamma_n_mev = parse_col(22, 33, "Γ_n")?;
        let gamma_f1_mev = parse_col(33, 44, "Γ_f1")?;
        let gamma_f2_mev = parse_col(44, 55, "Γ_f2")?;

        // Spin group index at cols 65-66 (I2).
        // The standard .par resonance line is FORMAT(5E11.4, 5I2, I2) = 67 columns.
        // Optional trailing data (e.g., energy uncertainties) starts at position 67.
        //
        // SAMMY convention (ResonanceParameterIO.cpp:217-220): negative spin group
        // means "exclude this resonance from the calculation" (setIncludeInCalc(false)).
        // We skip excluded resonances entirely.
        let spin_group_signed: i32 = if line.len() > 65 {
            let end = line.len().min(67);
            let sg_str = line[65..end].trim();
            if sg_str.is_empty() {
                1
            } else {
                sg_str.parse::<i32>().map_err(|e| {
                    SammyParseError::new(format!(
                        "line {}: cannot parse spin group ({sg_str:?}): {e}",
                        i + 1
                    ))
                })?
            }
        } else {
            1 // Default spin group if line is too short.
        };

        if spin_group_signed < 0 {
            // Negative spin group → excluded from calculation.
            continue;
        }
        let spin_group = spin_group_signed as u32;

        resonances.push(SammyResonance {
            energy_ev,
            gamma_gamma_ev: gamma_gamma_mev / 1000.0,
            gamma_n_ev: gamma_n_mev / 1000.0,
            gamma_f1_ev: gamma_f1_mev / 1000.0,
            gamma_f2_ev: gamma_f2_mev / 1000.0,
            spin_group,
        });
    }

    if resonances.is_empty() {
        return Err(SammyParseError::new("no resonances found in .par file"));
    }

    // Continue scanning for "RADIUS PARAMETERS FOLLOW" section after the
    // resonance block.  SAMMY par file layout:
    //   <resonances>
    //   <blank>
    //   <uncertainties/other sections>
    //   RADIUS PARAMETERS FOLLOW
    //   <radius lines>
    //   <blank>
    //
    // Ref: SAMMY AdjustedRadiusData.cpp readOldStyle
    let mut radius_overrides = std::collections::HashMap::new();
    let lines_vec: Vec<&str> = content.lines().collect();
    if let Some(rad_idx) = lines_vec
        .iter()
        .position(|l| l.trim().to_uppercase().starts_with("RADIUS"))
    {
        for rad_line in &lines_vec[rad_idx + 1..] {
            let trimmed = rad_line.trim();
            if trimmed.is_empty() || trimmed.starts_with(|c: char| c.is_alphabetic()) {
                break; // End of radius section.
            }

            // Old-style format (AdjustedRadiusData.cpp readOldStyle):
            //   Positions 0-9:   effective radius (F10)
            //   Positions 10-19: true radius (F10)
            //   Position  20:    chanOpt (I1) — ignored
            //   Position  21:    ifleff  (I1) — ignored
            //   Positions 22-23: ifltrue (I2) — ignored
            //   Positions 24+:   spin group indices (I2 each, 0 = terminator)
            if rad_line.len() < 20 {
                continue;
            }
            let r_eff: f64 = rad_line[..10].trim().parse().unwrap_or(0.0);
            if r_eff <= 0.0 {
                continue;
            }

            // Extract spin group indices from I2 fields starting at position 24.
            let group_str = if rad_line.len() > 24 {
                &rad_line[24..]
            } else {
                ""
            };
            let mut pos = 0;
            let mut found_group = false;
            while pos + 2 <= group_str.len() {
                let field = group_str[pos..pos + 2].trim();
                pos += 2;
                let val: i32 = match field.parse() {
                    Ok(v) => v,
                    Err(_) => continue,
                };
                if val > 0 {
                    radius_overrides.insert(val as u32, r_eff);
                    found_group = true;
                } else if val == 0 && found_group {
                    break; // 0 after groups = terminator.
                }
            }

            // Fallback: if no I2 groups found but line has tokens after radii,
            // try whitespace-split parsing (handles short lines like "3.57 3.57 0 0 6").
            if !found_group {
                for tok in rad_line[20..].split_whitespace() {
                    if let Ok(v) = tok.parse::<i32>()
                        && v > 0
                    {
                        radius_overrides.insert(v as u32, r_eff);
                    }
                }
            }
        }
    }

    // Scan for "R-EXTERNAL PARAMETERS FOLLOW" section.
    //
    // SAMMY 7-parameter format (mpar03.f90 Readrx):
    //   I2 = spin group number (cols 1-2)
    //   I1 = channel number    (col  3)
    //   7×I1 = fit flags       (cols 4-10)
    //   7×F10.1 = parameters   (cols 11-80)
    //     P[0]=E_low, P[1]=E_up, P[2]=R_con, P[3]=R_lin,
    //     P[4]=s_con, P[5]=s_lin, P[6]=R_quad
    //
    // Ref: SAMMY Manual Section II.B.1.d, mpar03.f90 Readrx
    let mut r_external = std::collections::HashMap::new();
    if let Some(rext_idx) = lines_vec
        .iter()
        .position(|l| l.trim().starts_with("R-EXTERNAL PARAMETERS"))
    {
        for rext_line in &lines_vec[rext_idx + 1..] {
            let trimmed = rext_line.trim();
            if trimmed.is_empty() || trimmed.starts_with(|c: char| c.is_alphabetic()) {
                break; // End of R-external section.
            }

            // Need at least 10 chars (I2+I1+7×I1) + 70 chars (7×F10.1) = 80.
            if rext_line.len() < 40 {
                continue;
            }

            // Parse spin group index (I2, cols 0-1) and channel (I1, col 2).
            let sg: u32 = match rext_line[..2].trim().parse() {
                Ok(v) if v > 0 => v,
                _ => continue,
            };
            // Channel number (col 2) — we only use channel 1 (neutron elastic).
            // Fit flags (cols 3-9) — not needed for cross-section calculation.

            // Parse 7 parameters from cols 10+, each F10.1 (10 chars wide).
            // Allow flexible parsing: try fixed-width first, fall back to
            // whitespace-split for non-standard formatting.
            let param_str = &rext_line[10..];
            let mut params = [0.0f64; 7];
            let mut parsed_ok = true;

            // Try fixed-width F10.1 parsing (standard SAMMY format).
            if param_str.len() >= 70 {
                for (i, chunk) in (0..7).map(|i| (i, &param_str[i * 10..(i + 1) * 10])) {
                    match chunk.trim().parse::<f64>() {
                        Ok(v) => params[i] = v,
                        Err(_) => {
                            parsed_ok = false;
                            break;
                        }
                    }
                }
            } else {
                parsed_ok = false;
            }

            // Fallback: whitespace-delimited parsing.
            if !parsed_ok {
                let tokens: Vec<f64> = param_str
                    .split_whitespace()
                    .filter_map(|t| t.parse().ok())
                    .collect();
                // Require exactly 7 parameters; skip malformed entries.
                if tokens.len() != 7 {
                    continue;
                }
                for (i, &v) in tokens.iter().enumerate().take(7) {
                    params[i] = v;
                }
            }

            // Keep the FIRST entry per spin group (channel 1 = elastic).
            // Subsequent channels (fission, etc.) are intentionally ignored
            // since only the elastic R-external contribution is currently used.
            r_external.entry(sg).or_insert(params);
        }
    }

    // Scan for "ISOTOPIC MASSES AND ABUNDANCES FOLLOW" section.
    //
    // Format per line (fixed-width, same I2 spin group convention as RADIUS):
    //   cols  0- 9: AWR (F10)
    //   cols 10-19: abundance (F10)
    //   cols 20-29: uncertainty on abundance (F10, ignored)
    //   cols 30-31: flag (I2, ignored)
    //   cols 32+ : spin group indices (I2 each, 0 = terminator)
    //
    // SAMMY Ref: IsotopicMassesAndAbundances.cpp
    let mut isotopic_masses = Vec::new();
    if let Some(iso_idx) = lines_vec
        .iter()
        .position(|l| l.trim().to_uppercase().starts_with("ISOTOPIC"))
    {
        for iso_line in &lines_vec[iso_idx + 1..] {
            let trimmed = iso_line.trim();
            if trimmed.is_empty() || trimmed.starts_with(|c: char| c.is_alphabetic()) {
                break;
            }
            if iso_line.len() < 20 {
                continue;
            }

            let awr: f64 = iso_line[..10].trim().parse().map_err(|_| {
                SammyParseError::new(format!(
                    "ISOTOPIC MASSES: bad AWR field '{}'",
                    iso_line[..10].trim()
                ))
            })?;
            let abundance: f64 = iso_line[10..20].trim().parse().map_err(|_| {
                SammyParseError::new(format!(
                    "ISOTOPIC MASSES: bad abundance field '{}'",
                    iso_line[10..20].trim()
                ))
            })?;
            if awr <= 0.0 {
                continue;
            }

            // Parse spin group indices — I2 fields starting at position 32,
            // same convention as RADIUS PARAMETERS section.
            let group_start = 32.min(iso_line.len());
            let group_str = &iso_line[group_start..];
            let mut spin_groups = Vec::new();
            let mut pos = 0;
            let mut found_group = false;
            while pos + 2 <= group_str.len() {
                let field = group_str[pos..pos + 2].trim();
                pos += 2;
                let val: i32 = match field.parse() {
                    Ok(v) => v,
                    Err(_) => continue,
                };
                if val > 0 {
                    spin_groups.push(val as u32);
                    found_group = true;
                } else if val == 0 && found_group {
                    break;
                }
            }

            // Fallback: whitespace-split parsing for non-standard formatting.
            if !found_group {
                for tok in iso_line[group_start..].split_whitespace() {
                    if let Ok(v) = tok.parse::<i32>()
                        && v > 0
                    {
                        spin_groups.push(v as u32);
                    }
                }
            }

            if !spin_groups.is_empty() {
                isotopic_masses.push(IsotopicMass {
                    awr,
                    abundance,
                    spin_groups,
                });
            }
        }
    }

    Ok(SammyParFile {
        resonances,
        radius_overrides,
        r_external,
        isotopic_masses,
    })
}

// ─── .inp parser ───────────────────────────────────────────────────────────────

/// Parse a SAMMY `.inp` file (minimal, for Phase 1 transmission cases).
///
/// Extracts: isotope info (Card 2), broadening params (Card 5), sample params
/// (Card 6), data type keyword, and spin group definitions (Card 10).
pub fn parse_sammy_inp(content: &str) -> Result<SammyInpConfig, SammyParseError> {
    let lines: Vec<&str> = content.lines().collect();
    if lines.len() < 2 {
        return Err(SammyParseError::new(
            "file too short (need at least 2 lines)",
        ));
    }

    // Line 1: title.
    let title = lines[0].trim().to_string();

    // Line 2: isotope definition (Fortran FORMAT A10, F10.5, 2F10.1, I5, I5).
    //
    // Fixed-width columns:
    //   [0:10]  isotope symbol (may contain spaces, e.g. "CU 65")
    //   [10:20] AWR (atomic weight ratio)
    //   [20:30] Emin (lower energy bound, eV)
    //   [30:40] Emax (upper energy bound, eV)
    //
    // SAMMY Ref: `minp01.f90` Card Set 2 format.
    let iso_line = lines[1];
    if iso_line.len() < 30 {
        return Err(SammyParseError::new(format!(
            "line 2: too short for Card 2 fixed-width format (need ≥30 chars, got {})",
            iso_line.len()
        )));
    }
    let isotope_symbol = iso_line[..10.min(iso_line.len())].trim().to_string();
    let awr = iso_line[10..20.min(iso_line.len())]
        .trim()
        .parse::<f64>()
        .map_err(|e| SammyParseError::new(format!("line 2: AWR: {e}")))?;
    let energy_min_ev = iso_line[20..30.min(iso_line.len())]
        .trim()
        .parse::<f64>()
        .map_err(|e| SammyParseError::new(format!("line 2: Emin: {e}")))?;
    let energy_max_ev = if iso_line.len() > 30 {
        iso_line[30..40.min(iso_line.len())]
            .trim()
            .parse::<f64>()
            .map_err(|e| SammyParseError::new(format!("line 2: Emax: {e}")))?
    } else {
        // Some files may have a short line — fall back to Emin.
        energy_min_ev
    };

    // Scan for keyword commands (skip until blank line), then parse Card 5, 6.
    // Also look for TRANSMISSION keyword and spin group block.
    let mut temperature_k = 300.0;
    let mut flight_path_m = 0.0;
    let mut delta_l_sammy = 0.0;
    let mut delta_e_sammy = 0.0;
    let mut delta_g_sammy = 0.0;
    let mut scattering_radius_fm = 0.0;
    let mut thickness_atoms_barn = 0.0;
    let mut target_spin = 0.0;
    let mut spin_groups = Vec::new();
    let mut no_broadening = false;

    // State machine: find blank line after commands, then parse numeric cards.
    let mut idx = 2;
    // Scan command lines until first blank line, detecting special keywords.
    while idx < lines.len() {
        let trimmed = lines[idx].trim();
        if trimmed.is_empty() {
            idx += 1;
            break;
        }
        // Detect no-broadening keywords.
        let upper = trimmed.to_uppercase();
        // SAMMY allows abbreviated keywords: "BROADENING IS NOT WA" matches.
        if upper.starts_with("BROADENING IS NOT") || upper.contains("NO LOW-ENERGY BROADENING") {
            no_broadening = true;
        }
        // "INPUT IS ENDF/B FILE" and similar keywords are informational only.
        // NEREIDS uses its own ENDF parser; such keywords (and any optional
        // Mat= parameter on the same line) are ignored here.
        idx += 1;
    }

    // Card 5: broadening parameters (first numeric line after blank).
    //
    // SAMMY format (minp06.f90 line 226):
    //   READ (Iu22,10100) Temp, Dist, Deltal, Deltae, Deltag, ...
    //
    // - Temp: sample temperature (K)
    // - Dist: flight path length (m)
    // - Deltal: flight path uncertainty → rslRes param 1 → Bo2
    // - Deltae: exponential tail → rslRes param 3 → Co2
    // - Deltag: timing uncertainty → rslRes param 2 → Ao2
    //
    // When `no_broadening` is set AND the first numeric line has exactly 2
    // fields, Card 5 is absent — the line is Card 6 (scattering_radius,
    // thickness).  Example: tr034c.inp.
    // Card 5 (broadening params) is always present when broadening is active.
    // When "BROADENING IS NOT WANTED", Card 5 may or may not be present:
    // - tr028: no_broadening + Card 5 present (7 fields, next line is Card 6)
    // - tr018/tr034: no_broadening + Card 5 absent (2 fields, next is TRANSMISSION)
    // - tr037: no_broadening + Card 5 absent (4 fields, next is TRANSMISSION)
    //
    // Heuristic: when no_broadening, peek at the line AFTER the current one.
    // If that next line is also numeric (starts with digit/sign/dot), then
    // the current line is Card 5 (and the next is Card 6).  If the next
    // line is a keyword (starts with alpha), the current line is Card 6
    // (Card 5 was skipped).
    let card5_present = if idx < lines.len() {
        if no_broadening {
            // Look ahead to determine if Card 5 is present.
            if idx + 1 < lines.len() {
                let next_trimmed = lines[idx + 1].trim();
                next_trimmed
                    .bytes()
                    .next()
                    .is_some_and(|b| b.is_ascii_digit() || b == b'.' || b == b'-' || b == b'+')
            } else {
                false
            }
        } else {
            true // Broadening active → Card 5 always present.
        }
    } else {
        false
    };

    if card5_present && idx < lines.len() {
        let card5_fields: Vec<&str> = lines[idx].split_whitespace().collect();
        if card5_fields.len() >= 2 {
            temperature_k = card5_fields[0]
                .parse::<f64>()
                .map_err(|e| SammyParseError::new(format!("Card 5: temperature: {e}")))?;
            flight_path_m = card5_fields[1]
                .parse::<f64>()
                .map_err(|e| SammyParseError::new(format!("Card 5: flight_path: {e}")))?;
            // SAMMY Card 5 field order: Temp, Dist, Deltal, Deltae, Deltag
            // Ref: SAMMY Users' Guide Table IVA.1.
            if card5_fields.len() >= 3 {
                delta_l_sammy = card5_fields[2].parse().unwrap_or(0.0);
            }
            if card5_fields.len() >= 4 {
                delta_e_sammy = card5_fields[3].parse().unwrap_or(0.0);
            }
            if card5_fields.len() >= 5 {
                delta_g_sammy = card5_fields[4].parse().unwrap_or(0.0);
            }
        }
        idx += 1;
    }

    // Card 6: scattering radius (required) and thickness (required).
    if idx < lines.len() {
        let card6_fields: Vec<&str> = lines[idx].split_whitespace().collect();
        if card6_fields.len() >= 2 {
            scattering_radius_fm = card6_fields[0]
                .parse::<f64>()
                .map_err(|e| SammyParseError::new(format!("Card 6: scattering_radius: {e}")))?;
            thickness_atoms_barn = card6_fields[1]
                .parse::<f64>()
                .map_err(|e| SammyParseError::new(format!("Card 6: thickness: {e}")))?;
        }
        idx += 1;
    }

    // Scan for observation keyword and spin group block, then BROADENING card.
    let mut broadening_delta_l: Option<f64> = None;
    let mut broadening_delta_g: Option<f64> = None;
    let mut broadening_delta_e: Option<f64> = None;
    let mut observation_type = SammyObservationType::default();

    while idx < lines.len() {
        let trimmed = lines[idx].trim().to_uppercase();
        // SAMMY allows keyword abbreviations: "TRANS" matches "TRANSMISSION",
        // "TOTAL" matches "TOTAL CROSS SECTION", "FISSI" matches "FISSION".
        // Reject unsupported observation types early instead of silently
        // defaulting to Transmission.
        if trimmed.starts_with("CAPTU") {
            return Err(SammyParseError::new(
                "unsupported observation type: CAPTURE (not yet implemented in NEREIDS)",
            ));
        }
        if trimmed.starts_with("DIRAC") {
            return Err(SammyParseError::new(
                "unsupported observation type: DIRAC (not yet implemented in NEREIDS)",
            ));
        }
        if trimmed.starts_with("TRANS")
            || trimmed.starts_with("TOTAL")
            || trimmed.starts_with("FISSI")
        {
            if trimmed.starts_with("TOTAL") {
                observation_type = SammyObservationType::TotalCrossSection;
            } else if trimmed.starts_with("FISSI") {
                observation_type = SammyObservationType::Fission;
            }
            idx += 1;
            // Skip data-reduction parameter lines (SAMMY Card 8) that can
            // appear between the TRANSMISSION keyword and spin group
            // definitions.  Spin group headers have a positive integer in
            // columns 0-4; Card 8 lines have floats (e.g. "0.0 0.0 0 1"
            // in tr025).
            while idx < lines.len() {
                let l = lines[idx];
                let field = if l.len() >= 5 {
                    l[..5].trim()
                } else {
                    l.trim()
                };
                if field.is_empty() || field.parse::<u32>().is_ok() {
                    break;
                }
                idx += 1;
            }
            // Parse spin group definitions until blank line.
            let (groups, parsed_target_spin) = parse_spin_groups(&lines[idx..])?;
            spin_groups = groups;
            target_spin = parsed_target_spin;
            // Advance past spin group block.
            while idx < lines.len() && !lines[idx].trim().is_empty() {
                idx += 1;
            }
        } else if trimmed.starts_with("BROADENING") {
            // BROADENING card: next line has 6 floats + flags.
            //
            // SAMMY format (minp18.f90):
            //   Uuu(1-3) = channel_radius, Temp, thickness (broadenPars)
            //   Uuu(4-6) = Deltal, Deltag, Deltae (rslRes params 1-3)
            //
            // Non-zero Uuu(4-6) override Card 5 values.
            idx += 1;
            if idx < lines.len() {
                let brd_fields: Vec<&str> = lines[idx].split_whitespace().collect();
                if brd_fields.len() >= 6 {
                    if let Ok(v) = brd_fields[3].parse::<f64>()
                        && v != 0.0
                    {
                        broadening_delta_l = Some(v);
                    }
                    if let Ok(v) = brd_fields[4].parse::<f64>()
                        && v != 0.0
                    {
                        broadening_delta_g = Some(v);
                    }
                    if let Ok(v) = brd_fields[5].parse::<f64>()
                        && v != 0.0
                    {
                        broadening_delta_e = Some(v);
                    }
                }
            }
            // Only use the first BROADENING card (subsequent ones are for
            // AdjustableObject save/restore operations and may be empty).
            break;
        }
        idx += 1;
    }

    Ok(SammyInpConfig {
        title,
        isotope_symbol,
        awr,
        energy_min_ev,
        energy_max_ev,
        temperature_k,
        flight_path_m,
        delta_l_sammy,
        delta_e_sammy,
        delta_g_sammy,
        no_broadening,
        broadening_delta_l,
        broadening_delta_g,
        broadening_delta_e,
        scattering_radius_fm,
        thickness_atoms_barn,
        target_spin,
        spin_groups,
        observation_type,
    })
}

/// Parse spin group definitions from Card Set 10.
///
/// Each spin group has a header line and one or more channel lines:
/// ```text
///   1      1    0   .5       1.0   .0       <- group header
///     1    1    0    0      .500             <- channel line (indented)
///   2      1    0  -.5       1.0   .0
///     1    1    0    1      .500
/// ```
///
/// Header columns (unified for old and new format, verified against
/// SAMMY ResonanceParameterIO.cpp:931-938):
///   [0:5/0:3]   KKK   — spin group index
///   [5:10/7:10] NENT  — number of entrance channels
///   [10:15/12:15] NEXT — number of exit-only channels
///   [15:20] SPINJ     — J value (F5.1)
///   [20:30] ABNDNC    — abundance (F10.0)
///   [30:35] SPINI     — target spin (F5.1)
///   [36:]   label
///
/// Channel lines: L at cols 18-19 in both formats.
///
/// Returns (spin_groups, target_spin).
fn parse_spin_groups(lines: &[&str]) -> Result<(Vec<SammySpinGroup>, f64), SammyParseError> {
    let mut groups = Vec::new();
    let mut target_spin = 0.0;
    let mut i = 0;

    /// Extract a trimmed substring from a fixed-width field, returning "" if out of bounds.
    fn col(line: &str, start: usize, end: usize) -> &str {
        if start >= line.len() {
            return "";
        }
        let actual_end = end.min(line.len());
        line[start..actual_end].trim()
    }

    while i < lines.len() {
        let trimmed = lines[i].trim();
        if trimmed.is_empty() {
            break; // End of spin group block.
        }

        let line = lines[i];

        // Spin group header line (see doc comment above for old/new layouts).
        //
        // Fields common to both formats: index, n_ent, n_exit occupy cols 0-14
        // (I5 in old, I3+gaps in new — but cols 0-14 parse identically by
        // trimming).  J is always at cols 15-19 (F5.1).
        //
        // Abundance: F10.0 at cols 20-29 (unified, both formats).
        // Target spin: F5.1 at cols 30-34 (unified, both formats).
        // SAMMY Ref: ResonanceParameterIO.cpp:931-938.
        //
        // Total channel lines following = n_ent + n_exit.
        let index: u32 = col(line, 0, 5)
            .parse()
            .map_err(|e| SammyParseError::new(format!("spin group index: {e}")))?;
        let n_ent: u32 = {
            let s = col(line, 5, 10);
            if s.is_empty() {
                1
            } else {
                s.parse()
                    .map_err(|e| SammyParseError::new(format!("spin group n_ent ({s:?}): {e}")))?
            }
        };
        let n_exit: u32 = {
            let s = col(line, 10, 15);
            if s.is_empty() {
                0
            } else {
                s.parse()
                    .map_err(|e| SammyParseError::new(format!("spin group n_exit ({s:?}): {e}")))?
            }
        };
        let j: f64 = col(line, 15, 20)
            .parse()
            .map_err(|e| SammyParseError::new(format!("spin group J: {e}")))?;
        // Preserve the sign: SAMMY uses negative J to distinguish spin
        // groups with the same |J|.  The sign keeps them in separate
        // J-groups during cross-section evaluation.
        // Abundance: 10 chars at cols 20-29 (F10.0) in both formats.
        // SAMMY Ref: ResonanceParameterIO.cpp:931 "10 spaces for abundance (21-30)"
        // (SAMMY uses 1-based column numbering; 0-based = 20-29).
        let abund_end = 30;
        let abundance: f64 = {
            let s = col(line, 20, abund_end);
            if s.is_empty() {
                1.0
            } else {
                s.parse().map_err(|e| {
                    SammyParseError::new(format!("spin group abundance ({s:?}): {e}"))
                })?
            }
        };

        // Target spin: 5 chars at cols 30-34 in both formats.
        // SAMMY Ref: ResonanceParameterIO.cpp:938 "5 spaces for target spin (31-35)"
        let tspin_start = 30;
        let group_target_spin = {
            let s = col(line, tspin_start, tspin_start + 5);
            if s.is_empty() {
                0.0
            } else {
                s.parse::<f64>().map_err(|e| {
                    SammyParseError::new(format!("spin group target spin ({s:?}): {e}"))
                })?
            }
        };
        // Use first group's target spin as the global default.
        if groups.is_empty() {
            target_spin = group_target_spin;
        }

        // Optional isotope label: text after column 36, trimmed.
        // Multi-isotope cases (e.g. tr034) store labels like "Cu65", "Cu63".
        let isotope_label = if line.len() > 36 {
            let s = line[36..].trim();
            if s.is_empty() {
                None
            } else {
                Some(s.to_string())
            }
        } else {
            None
        };

        // Extract L from the first channel line following this header.
        //
        // SAMMY Card Set 10.1 (old format) channel card columns
        // (from ResonanceParameterIO.cpp:readOldChannelData):
        //   cols  0-2: spin group index (I3)
        //   cols  3-4: channel ID (I2)
        //   cols  5-7: kz1 (charge, usually blank)
        //   cols  8-9: lpent
        //   cols 10-12: kz2 (charge, usually blank)
        //   cols 13-14: ishift
        //   cols 15-17: ifexcl (usually blank)
        //   cols 18-19: L (orbital angular momentum)  ← this is what we need
        //   cols 20-29: channel spin
        //
        // Use fixed-width column extraction (cols 18-20) instead of
        // whitespace split, which breaks when blank fields (kz1, kz2,
        // ifexcl) are present or absent.
        let n_channels = n_ent + n_exit;
        let mut l = 0u32;
        if i + 1 < lines.len() {
            let l_str = col(lines[i + 1], 18, 20);
            if !l_str.is_empty() {
                l = l_str.parse().unwrap_or(0);
            }
        }

        groups.push(SammySpinGroup {
            index,
            j,
            l,
            abundance,
            target_spin: group_target_spin,
            isotope_label,
        });

        // Skip channel lines: n_ent + n_exit lines follow the header.
        i += 1 + n_channels as usize;
    }

    Ok((groups, target_spin))
}

// ─── Converter: SAMMY → NEREIDS ResonanceData ──────────────────────────────────

/// Small dimensionless perturbation added to J values to distinguish spin groups
/// with the same |J| but different channel structure.
const CHANNEL_OFFSET: f64 = 1e-6;

/// Compute J-value offsets for spin groups that share the same (L, |J|) pair.
///
/// For targets with non-zero spin (I > 0), multiple spin groups can have
/// the same (L, |J|) but represent different entrance channels (different
/// channel spin s = I +/- 1/2). These must be kept separate in the R-matrix
/// calculation. We assign a small perturbation (1e-6 per duplicate) to
/// distinguish them.
///
/// For I = 0 (even-even nuclei), duplicate (L, J) spin groups represent
/// pseudo-isotope contaminants, not extra channels, so no offset is applied.
///
/// Ref: SAMMY Manual Eq. III A.1, sum over entrance channels c.
fn compute_j_offsets(
    spin_groups: &[SammySpinGroup],
    target_spin: f64,
) -> std::collections::HashMap<u32, f64> {
    let mut sg_j_offset = std::collections::HashMap::new();
    if target_spin.abs() <= 1e-10 {
        return sg_j_offset;
    }
    let mut lj_seen: std::collections::HashMap<(u32, i64), u32> = std::collections::HashMap::new();
    for sg in spin_groups {
        let j_key = (sg.j.abs() * 1_000_000.0).round() as i64;
        let count = lj_seen.entry((sg.l, j_key)).or_insert(0);
        if *count > 0 {
            sg_j_offset.insert(sg.index, *count as f64 * CHANNEL_OFFSET);
        }
        *count += 1;
    }
    sg_j_offset
}

/// Convert parsed SAMMY `.par` + `.inp` into a NEREIDS `ResonanceData`.
///
/// Groups resonances by spin group, maps each group to an `LGroup` using the
/// spin group definitions from the `.inp` file.
pub fn sammy_to_resonance_data(
    inp: &SammyInpConfig,
    par: &SammyParFile,
) -> Result<ResonanceData, SammyParseError> {
    if inp.spin_groups.is_empty() {
        return Err(SammyParseError::new("no spin groups defined in .inp file"));
    }

    // Build a map: spin_group_index → (L, J, abundance).
    let group_map: std::collections::HashMap<u32, &SammySpinGroup> =
        inp.spin_groups.iter().map(|sg| (sg.index, sg)).collect();

    // Group resonances by L-value (NEREIDS groups by L, not by spin group).
    // Within each L-group, resonances carry their own J value.
    let mut l_group_map: std::collections::BTreeMap<u32, Vec<Resonance>> =
        std::collections::BTreeMap::new();

    // Multi-channel J offset: for targets with I > 0, perturb duplicate
    // (L, |J|) spin groups so each entrance channel gets its own J-group.
    // See `compute_j_offsets` doc comment for full explanation.
    let sg_j_offset = compute_j_offsets(&inp.spin_groups, inp.target_spin);

    for res in &par.resonances {
        let sg = group_map.get(&res.spin_group).ok_or_else(|| {
            SammyParseError::new(format!(
                "resonance at E={} eV references undefined spin group {}",
                res.energy_ev, res.spin_group
            ))
        })?;

        let j = sg.j + sg_j_offset.get(&sg.index).copied().unwrap_or(0.0);
        l_group_map.entry(sg.l).or_default().push(Resonance {
            energy: res.energy_ev,
            j,
            gn: res.gamma_n_ev,
            gg: res.gamma_gamma_ev,
            gfa: res.gamma_f1_ev,
            gfb: res.gamma_f2_ev,
        });
    }

    // Inject zero-width sentinel resonances for spin groups that have no
    // resonances in the .par file.  These spin groups still contribute
    // potential scattering: R=0 → U = e^{-2iφ_L} → σ_pot ≠ 0.
    // Without sentinels, the L-group (or J-group within it) is never
    // created, and the potential scattering is silently lost.
    let sg_indices_with_resonances: std::collections::HashSet<u32> =
        par.resonances.iter().map(|r| r.spin_group).collect();
    for sg in &inp.spin_groups {
        if !sg_indices_with_resonances.contains(&sg.index) {
            let j = sg.j + sg_j_offset.get(&sg.index).copied().unwrap_or(0.0);
            l_group_map.entry(sg.l).or_default().push(Resonance {
                energy: 0.0,
                j,
                gn: 0.0,
                gg: 0.0,
                gfa: 0.0,
                gfb: 0.0,
            });
        }
    }

    // Build per-L-group radius from par file "RADIUS PARAMETERS FOLLOW".
    // SAMMY assigns radii per spin group; NEREIDS uses per-L-group (apl).
    // Map: L → radius by looking up each spin group's L value and its
    // assigned radius.  All spin groups with the same L should have the
    // same radius (verified in SAMMY test cases).
    //
    // Ref: SAMMY AdjustedRadiusData.cpp readOldStyle
    let mut l_radius_map: std::collections::HashMap<u32, f64> = std::collections::HashMap::new();
    for sg in &inp.spin_groups {
        if let Some(&r) = par.radius_overrides.get(&sg.index) {
            l_radius_map.entry(sg.l).or_insert(r);
        }
    }

    // Build LGroups.
    let l_groups: Vec<LGroup> = l_group_map
        .into_iter()
        .map(|(l, resonances)| {
            // Use per-L-group radius if available, else fall back to global
            // (apl=0.0 means "use range.scattering_radius").
            let apl = l_radius_map.get(&l).copied().unwrap_or(0.0);
            LGroup {
                l,
                awr: inp.awr,
                apl,
                qx: 0.0,
                lrx: 0,
                resonances,
            }
        })
        .collect();

    // Use the target spin parsed from the spin group header (field 6).
    // For even-even nuclei (Fe-56, Ni-58, Ni-60) this is 0.0.
    let target_spin = inp.target_spin;

    // Infer Z and A from the isotope symbol (e.g. "60NI" → Z=28, A=60;
    // "FE56" → Z=26, A=56; "58NI" → Z=28, A=58; "NatFE" → Z=26, A=0).
    let (z, mut a) = parse_isotope_symbol(&inp.isotope_symbol)?;
    // For natural-element symbols (A=0), approximate A from AWR.
    if a == 0 {
        a = inp.awr.round() as u32;
    }
    let za = z * 1000 + a;

    // Use a wide energy range so that cross-sections can be evaluated at any
    // energy in the .plt reference file, which may extend beyond the .inp
    // analysis window.  SAMMY's .inp energy limits define the fitting region,
    // not the physics validity bounds of the resonance parameters.
    // R-external is NOT included in the single-isotope path.
    //
    // The single-isotope path merges ALL spin groups (including minor isotopes)
    // into one ResonanceRange.  R-external entries from one isotope's spin groups
    // could erroneously match another isotope's (L, J) group, corrupting the
    // cross section.  Use sammy_to_resonance_data_multi() for cases with R-ext.
    let range = ResonanceRange {
        energy_low: 1e-5,
        energy_high: 2e7,
        resolved: true,
        formalism: ResonanceFormalism::ReichMoore,
        target_spin,
        scattering_radius: inp.scattering_radius_fm,
        // SAMMY always uses AP for penetrability (equivalent to ENDF NAPS=1).
        naps: 1,
        ap_table: None,
        l_groups,
        rml: None,
        urr: None,
        r_external: vec![],
    };

    Ok(ResonanceData {
        isotope: Isotope::new(z, a)
            .map_err(|e| SammyParseError::new(format!("invalid isotope: {e}")))?,
        za,
        awr: inp.awr,
        ranges: vec![range],
    })
}

/// Convert parsed SAMMY `.par` + `.inp` into multiple `(ResonanceData, abundance)` pairs.
///
/// Groups spin groups into "pseudo-isotopes" by isotope label (if present) or
/// by (abundance, target_spin).  Each group gets its own `ResonanceData` with
/// only the resonances belonging to that group's spin groups.
///
/// This is needed for multi-isotope SAMMY cases like tr024 (NatFe: Fe-56 +
/// Fe-54 + Fe-57) and tr034 (Cu-65 + Cu-63).
pub fn sammy_to_resonance_data_multi(
    inp: &SammyInpConfig,
    par: &SammyParFile,
) -> Result<Vec<(ResonanceData, f64)>, SammyParseError> {
    if inp.spin_groups.is_empty() {
        return Err(SammyParseError::new("no spin groups defined in .inp file"));
    }

    // Determine grouping key for each spin group.
    // If ANY spin group has an isotope_label, group by label.
    // Otherwise, group by (abundance, target_spin) using a string key.
    let has_labels = inp.spin_groups.iter().any(|sg| sg.isotope_label.is_some());

    // Build grouping: key → (spin_group_indices, abundance, target_spin).
    let mut group_order: Vec<String> = Vec::new();
    let mut group_members: std::collections::HashMap<String, Vec<usize>> =
        std::collections::HashMap::new();
    let mut group_abundance: std::collections::HashMap<String, f64> =
        std::collections::HashMap::new();
    let mut group_target_spin: std::collections::HashMap<String, f64> =
        std::collections::HashMap::new();

    for (i, sg) in inp.spin_groups.iter().enumerate() {
        let key = if has_labels {
            sg.isotope_label
                .as_deref()
                .unwrap_or("unknown")
                .to_uppercase()
        } else {
            format!("{:.6}_{:.1}", sg.abundance, sg.target_spin)
        };

        if !group_members.contains_key(&key) {
            group_order.push(key.clone());
        }
        group_members.entry(key.clone()).or_default().push(i);
        if let Some(&existing) = group_abundance.get(&key)
            && (existing - sg.abundance).abs() >= 1e-12
        {
            return Err(SammyParseError::new(format!(
                "spin groups in isotope group '{}' disagree on abundance: {} vs {}",
                key, existing, sg.abundance
            )));
        }
        group_abundance.insert(key.clone(), sg.abundance);
        if let Some(&existing) = group_target_spin.get(&key)
            && (existing - sg.target_spin).abs() >= 1e-12
        {
            return Err(SammyParseError::new(format!(
                "spin groups in isotope group '{}' disagree on target_spin: {} vs {}",
                key, existing, sg.target_spin
            )));
        }
        group_target_spin.insert(key.clone(), sg.target_spin);
    }

    // Build spin_group_index → SammySpinGroup map.
    let sg_map: std::collections::HashMap<u32, &SammySpinGroup> =
        inp.spin_groups.iter().map(|sg| (sg.index, sg)).collect();

    // Build spin_group → (awr, abundance) from ISOTOPIC MASSES section if present.
    // These override the .inp spin group abundances and provide per-isotope AWR.
    let mut sg_iso_awr: std::collections::HashMap<u32, f64> = std::collections::HashMap::new();
    let mut sg_iso_abund: std::collections::HashMap<u32, f64> = std::collections::HashMap::new();
    for im in &par.isotopic_masses {
        for &sg_idx in &im.spin_groups {
            sg_iso_awr.insert(sg_idx, im.awr);
            sg_iso_abund.insert(sg_idx, im.abundance);
        }
    }

    // Z from Card 2 (shared across all groups).
    let (card2_z, card2_a) = parse_isotope_symbol(&inp.isotope_symbol)?;

    let mut result = Vec::new();

    for key in &group_order {
        let member_indices = &group_members[key];
        let target_spin = group_target_spin[key];

        // Use ISOTOPIC MASSES abundance when available (overrides .inp spin
        // group headers).  Fall back to .inp abundance.
        let first_sg_idx = inp.spin_groups[member_indices[0]].index;
        let abundance = sg_iso_abund
            .get(&first_sg_idx)
            .copied()
            .unwrap_or(group_abundance[key]);

        // Collect the spin group indices (1-based) for this group.
        let sg_indices: std::collections::HashSet<u32> = member_indices
            .iter()
            .map(|&i| inp.spin_groups[i].index)
            .collect();

        // Filter resonances belonging to this group.
        let group_resonances: Vec<&SammyResonance> = par
            .resonances
            .iter()
            .filter(|r| sg_indices.contains(&r.spin_group))
            .collect();

        // Multi-channel J offset for this isotope group's spin groups.
        // See `compute_j_offsets` doc comment for full explanation.
        let member_sgs: Vec<SammySpinGroup> = member_indices
            .iter()
            .map(|&i| inp.spin_groups[i].clone())
            .collect();
        let sg_j_offset = compute_j_offsets(&member_sgs, target_spin);

        // Build L-groups from these resonances.
        let mut l_group_map: std::collections::BTreeMap<u32, Vec<Resonance>> =
            std::collections::BTreeMap::new();

        for res in &group_resonances {
            let sg = sg_map.get(&res.spin_group).ok_or_else(|| {
                SammyParseError::new(format!(
                    "resonance at E={} eV references undefined spin group {}",
                    res.energy_ev, res.spin_group
                ))
            })?;

            let j = sg.j + sg_j_offset.get(&sg.index).copied().unwrap_or(0.0);
            l_group_map.entry(sg.l).or_default().push(Resonance {
                energy: res.energy_ev,
                j,
                gn: res.gamma_n_ev,
                gg: res.gamma_gamma_ev,
                gfa: res.gamma_f1_ev,
                gfb: res.gamma_f2_ev,
            });
        }

        // Inject zero-width sentinels for spin groups in this isotope
        // group that have no resonances (same fix as sammy_to_resonance_data).
        let res_sg_indices: std::collections::HashSet<u32> =
            group_resonances.iter().map(|r| r.spin_group).collect();
        for &idx in &sg_indices {
            if !res_sg_indices.contains(&idx)
                && let Some(sg) = sg_map.get(&idx)
            {
                let j = sg.j + sg_j_offset.get(&sg.index).copied().unwrap_or(0.0);
                l_group_map.entry(sg.l).or_default().push(Resonance {
                    energy: 0.0,
                    j,
                    gn: 0.0,
                    gg: 0.0,
                    gfa: 0.0,
                    gfb: 0.0,
                });
            }
        }

        // Build per-L radius map for this isotope group's spin groups.
        let mut l_radius_map: std::collections::HashMap<u32, f64> =
            std::collections::HashMap::new();
        for &idx in &sg_indices {
            if let Some(sg) = sg_map.get(&idx)
                && let Some(&r) = par.radius_overrides.get(&sg.index)
            {
                l_radius_map.entry(sg.l).or_insert(r);
            }
        }

        // Per-isotope AWR: use ISOTOPIC MASSES value when available,
        // fall back to .inp global AWR from Card 2.
        let isotope_awr = sg_iso_awr.get(&first_sg_idx).copied().unwrap_or(inp.awr);

        let l_groups: Vec<LGroup> = l_group_map
            .into_iter()
            .map(|(l, resonances)| {
                let apl = l_radius_map.get(&l).copied().unwrap_or(0.0);
                LGroup {
                    l,
                    awr: isotope_awr,
                    apl,
                    qx: 0.0,
                    lrx: 0,
                    resonances,
                }
            })
            .collect();

        // Determine Z/A for this group.
        let (z, mut a) = if has_labels {
            // Try to parse the isotope label (e.g. "Cu65" → Z=29, A=65).
            parse_isotope_symbol(key).unwrap_or((card2_z, card2_a))
        } else {
            (card2_z, card2_a)
        };
        // For natural-element symbols (A=0), approximate A from AWR.
        if a == 0 {
            a = isotope_awr.round() as u32;
        }
        let za = z * 1000 + a;

        // Build R-external entries for this isotope group's spin groups.
        let mut r_external_entries = Vec::new();
        for &idx in &sg_indices {
            if let Some(sg) = sg_map.get(&idx)
                && let Some(params) = par.r_external.get(&sg.index)
            {
                let j = sg.j + sg_j_offset.get(&sg.index).copied().unwrap_or(0.0);
                r_external_entries.push(RExternalEntry {
                    l: sg.l,
                    j,
                    e_low: params[0],
                    e_up: params[1],
                    r_con: params[2],
                    r_lin: params[3],
                    s_con: params[4],
                    s_lin: params[5],
                    r_quad: params[6],
                });
            }
        }

        let range = ResonanceRange {
            energy_low: 1e-5,
            energy_high: 2e7,
            resolved: true,
            formalism: ResonanceFormalism::ReichMoore,
            target_spin,
            scattering_radius: inp.scattering_radius_fm,
            // SAMMY always uses AP for penetrability (equivalent to ENDF NAPS=1).
            naps: 1,
            ap_table: None,
            l_groups,
            rml: None,
            urr: None,
            r_external: r_external_entries,
        };

        let resonance_data = ResonanceData {
            isotope: Isotope::new(z, a)
                .map_err(|e| SammyParseError::new(format!("invalid isotope: {e}")))?,
            za,
            awr: isotope_awr,
            ranges: vec![range],
        };

        result.push((resonance_data, abundance));
    }

    Ok(result)
}

/// Parse a SAMMY isotope symbol like "60NI", "FE56", "58NI", "NatFE",
/// "CU 65", "Cu65" into (Z, A).
///
/// For natural-element symbols like "NatFE", A=0 is returned (no specific
/// mass number).  Space-separated labels like "CU 65" are handled by
/// stripping internal spaces.
pub(crate) fn parse_isotope_symbol(symbol: &str) -> Result<(u32, u32), SammyParseError> {
    // Strip internal spaces and hyphens (handles "CU 65" → "CU65", "Rh-103" → "RH103").
    let joined: String = symbol
        .chars()
        .filter(|c| !c.is_whitespace() && *c != '-')
        .collect();
    let s = joined.to_uppercase();

    // Handle "NAT" prefix: "NATFE" → Z from element, A=0.
    if let Some(rest) = s.strip_prefix("NAT")
        && let Some(z) = element_symbol_to_z(rest)
    {
        return Ok((z, 0));
    }

    // Try format: "60NI" (mass number first, then element symbol).
    // Extract just the leading alphabetic chars as element symbol to handle
    // labels with trailing comments (e.g. "94Zr ... FAKES" → "ZR").
    if let Some(split_pos) = s.find(|c: char| c.is_ascii_alphabetic()) {
        let mass_str = &s[..split_pos];
        let remaining = &s[split_pos..];
        let alpha_len = remaining
            .find(|c: char| !c.is_ascii_alphabetic())
            .unwrap_or(remaining.len());
        let elem_str = &remaining[..alpha_len];
        if !mass_str.is_empty()
            && let Ok(a) = mass_str.parse::<u32>()
            && let Some(z) = element_symbol_to_z(elem_str)
        {
            return Ok((z, a));
        }
    }

    // Try format: "FE56" (element symbol first, then mass number).
    // Extract just the leading digit chars to handle trailing garbage.
    if let Some(split_pos) = s.find(|c: char| c.is_ascii_digit()) {
        let elem_str = &s[..split_pos];
        let remaining = &s[split_pos..];
        let digit_len = remaining
            .find(|c: char| !c.is_ascii_digit())
            .unwrap_or(remaining.len());
        let mass_str = &remaining[..digit_len];
        if let Ok(a) = mass_str.parse::<u32>()
            && let Some(z) = element_symbol_to_z(elem_str)
        {
            return Ok((z, a));
        }
    }

    // Try bare element symbol without mass number (e.g. "Al" → Z=13, A=0).
    if let Some(z) = element_symbol_to_z(&s) {
        return Ok((z, 0));
    }

    // Try full element name (e.g. "ZIRCONIUM" → Z=40, A=0 natural).
    if let Some(z) = element_name_to_z(&s) {
        return Ok((z, 0));
    }

    Err(SammyParseError::new(format!(
        "cannot parse isotope symbol: {symbol}"
    )))
}

/// Map element symbol (uppercase) to atomic number Z.
///
/// Covers all elements Z=1 (H) through Z=100 (Fm).
fn element_symbol_to_z(symbol: &str) -> Option<u32> {
    match symbol {
        "H" => Some(1),
        "HE" => Some(2),
        "LI" => Some(3),
        "BE" => Some(4),
        "B" => Some(5),
        "C" => Some(6),
        "N" => Some(7),
        "O" => Some(8),
        "F" => Some(9),
        "NE" => Some(10),
        "NA" => Some(11),
        "MG" => Some(12),
        "AL" => Some(13),
        "SI" => Some(14),
        "P" => Some(15),
        "S" => Some(16),
        "CL" => Some(17),
        "AR" => Some(18),
        "K" => Some(19),
        "CA" => Some(20),
        "SC" => Some(21),
        "TI" => Some(22),
        "V" => Some(23),
        "CR" => Some(24),
        "MN" => Some(25),
        "FE" => Some(26),
        "CO" => Some(27),
        "NI" => Some(28),
        "CU" => Some(29),
        "ZN" => Some(30),
        "GA" => Some(31),
        "GE" => Some(32),
        "AS" => Some(33),
        "SE" => Some(34),
        "BR" => Some(35),
        "KR" => Some(36),
        "RB" => Some(37),
        "SR" => Some(38),
        "Y" => Some(39),
        "ZR" => Some(40),
        "NB" => Some(41),
        "MO" => Some(42),
        "TC" => Some(43),
        "RU" => Some(44),
        "RH" => Some(45),
        "PD" => Some(46),
        "AG" => Some(47),
        "CD" => Some(48),
        "IN" => Some(49),
        "SN" => Some(50),
        "SB" => Some(51),
        "TE" => Some(52),
        "I" => Some(53),
        "XE" => Some(54),
        "CS" => Some(55),
        "BA" => Some(56),
        "LA" => Some(57),
        "CE" => Some(58),
        "PR" => Some(59),
        "ND" => Some(60),
        "PM" => Some(61),
        "SM" => Some(62),
        "EU" => Some(63),
        "GD" => Some(64),
        "TB" => Some(65),
        "DY" => Some(66),
        "HO" => Some(67),
        "ER" => Some(68),
        "TM" => Some(69),
        "YB" => Some(70),
        "LU" => Some(71),
        "HF" => Some(72),
        "TA" => Some(73),
        "W" => Some(74),
        "RE" => Some(75),
        "OS" => Some(76),
        "IR" => Some(77),
        "PT" => Some(78),
        "AU" => Some(79),
        "HG" => Some(80),
        "TL" => Some(81),
        "PB" => Some(82),
        "BI" => Some(83),
        "PO" => Some(84),
        "AT" => Some(85),
        "RN" => Some(86),
        "FR" => Some(87),
        "RA" => Some(88),
        "AC" => Some(89),
        "TH" => Some(90),
        "PA" => Some(91),
        "U" => Some(92),
        "NP" => Some(93),
        "PU" => Some(94),
        "AM" => Some(95),
        "CM" => Some(96),
        "BK" => Some(97),
        "CF" => Some(98),
        "ES" => Some(99),
        "FM" => Some(100),
        _ => None,
    }
}

/// Map full element name (uppercase) to atomic number Z.
///
/// Handles SAMMY inp files that use full element names on Card 2
/// (e.g. "ZIRCONIUM" instead of "ZR").
fn element_name_to_z(name: &str) -> Option<u32> {
    match name {
        "HYDROGEN" => Some(1),
        "HELIUM" => Some(2),
        "LITHIUM" => Some(3),
        "BERYLLIUM" => Some(4),
        "BORON" => Some(5),
        "CARBON" => Some(6),
        "NITROGEN" => Some(7),
        "OXYGEN" => Some(8),
        "FLUORINE" => Some(9),
        "NEON" => Some(10),
        "SODIUM" => Some(11),
        "MAGNESIUM" => Some(12),
        "ALUMINUM" | "ALUMINIUM" => Some(13),
        "SILICON" => Some(14),
        "PHOSPHORUS" => Some(15),
        "SULFUR" | "SULPHUR" => Some(16),
        "CHLORINE" => Some(17),
        "ARGON" => Some(18),
        "POTASSIUM" => Some(19),
        "CALCIUM" => Some(20),
        "SCANDIUM" => Some(21),
        "TITANIUM" => Some(22),
        "VANADIUM" => Some(23),
        "CHROMIUM" => Some(24),
        "MANGANESE" => Some(25),
        "IRON" => Some(26),
        "COBALT" => Some(27),
        "NICKEL" => Some(28),
        "COPPER" => Some(29),
        "ZINC" => Some(30),
        "GALLIUM" => Some(31),
        "GERMANIUM" => Some(32),
        "ARSENIC" => Some(33),
        "SELENIUM" => Some(34),
        "BROMINE" => Some(35),
        "KRYPTON" => Some(36),
        "RUBIDIUM" => Some(37),
        "STRONTIUM" => Some(38),
        "YTTRIUM" => Some(39),
        "ZIRCONIUM" => Some(40),
        "NIOBIUM" => Some(41),
        "MOLYBDENUM" => Some(42),
        "TECHNETIUM" => Some(43),
        "RUTHENIUM" => Some(44),
        "RHODIUM" => Some(45),
        "PALLADIUM" => Some(46),
        "SILVER" => Some(47),
        "CADMIUM" => Some(48),
        "INDIUM" => Some(49),
        "TIN" => Some(50),
        "ANTIMONY" => Some(51),
        "TELLURIUM" => Some(52),
        "IODINE" => Some(53),
        "XENON" => Some(54),
        "CESIUM" | "CAESIUM" => Some(55),
        "BARIUM" => Some(56),
        "LANTHANUM" => Some(57),
        "CERIUM" => Some(58),
        "PRASEODYMIUM" => Some(59),
        "NEODYMIUM" => Some(60),
        "PROMETHIUM" => Some(61),
        "SAMARIUM" => Some(62),
        "EUROPIUM" => Some(63),
        "GADOLINIUM" => Some(64),
        "TERBIUM" => Some(65),
        "DYSPROSIUM" => Some(66),
        "HOLMIUM" => Some(67),
        "ERBIUM" => Some(68),
        "THULIUM" => Some(69),
        "YTTERBIUM" => Some(70),
        "LUTETIUM" => Some(71),
        "HAFNIUM" => Some(72),
        "TANTALUM" => Some(73),
        "TUNGSTEN" => Some(74),
        "RHENIUM" => Some(75),
        "OSMIUM" => Some(76),
        "IRIDIUM" => Some(77),
        "PLATINUM" => Some(78),
        "GOLD" => Some(79),
        "MERCURY" => Some(80),
        "THALLIUM" => Some(81),
        "LEAD" => Some(82),
        "BISMUTH" => Some(83),
        "THORIUM" => Some(90),
        "PROTACTINIUM" => Some(91),
        "URANIUM" => Some(92),
        "NEPTUNIUM" => Some(93),
        "PLUTONIUM" => Some(94),
        "AMERICIUM" => Some(95),
        "CURIUM" => Some(96),
        "BERKELIUM" => Some(97),
        "CALIFORNIUM" => Some(98),
        _ => None,
    }
}

// ─── Tests ─────────────────────────────────────────────────────────────────────

#[cfg(test)]
mod tests {
    use super::*;

    /// Canonical SAMMY `.inp` fixture for the Fe-56 tr007 transmission
    /// case.  Loaded once and reused by the TRANSMISSION test directly
    /// and by the CAPTURE / DIRAC rejection tests via
    /// [`tr007_with_observation_type`] which swaps the observation-type
    /// line.  Eliminates the prior 3 inline near-duplicates.
    const FE56_TR007_INP: &str = include_str!(
        "../../../tests/data/samtry/tr007_fe56_transmission_doppler_resolution/t007a.inp"
    );

    /// Build a SAMMY input string with a non-TRANSMISSION observation
    /// type for the error-path rejection tests.  Replaces the
    /// standalone observation-type line only (the standalone match on
    /// `\nTRANSMISSION\n` avoids the false match on the title line
    /// `FE TRANSMISSION FROM ...`).
    fn tr007_with_observation_type(obs_type: &str) -> String {
        FE56_TR007_INP.replace("\nTRANSMISSION\n", &format!("\n{obs_type}\n"))
    }

    #[test]
    fn test_parse_plt_header_and_data() {
        let content = "\
      Energy            Data      Uncertainty     Th_initial      Th_final
   1.1330168       8.9078373      0.32005507       8.4964191       8.5014004
   1.1336480       8.5677882      0.31321707       8.5003345       8.5048604
";
        let records = parse_sammy_plt(content).unwrap();
        assert_eq!(records.len(), 2);
        assert!((records[0].energy_kev - 1.1330168).abs() < 1e-7);
        assert!((records[0].theory_initial - 8.4964191).abs() < 1e-5);
        assert!((records[1].energy_kev - 1.1336480).abs() < 1e-7);
    }

    #[test]
    fn test_parse_par_tr007() {
        let content = "\
-2070.     1450.      186600.    0.         0.          0 0 0 0 0 1
27650.     1400.      1480000.   0.         0.          1 0 1 0 0 1
1151.07    600.       62.        0.         0.          1 1 1 0 0 2


EXPLICIT
";
        let par = parse_sammy_par(content).unwrap();
        assert_eq!(par.resonances.len(), 3);

        // First resonance: bound state at -2070 eV.
        let r0 = &par.resonances[0];
        assert!((r0.energy_ev - (-2070.0)).abs() < 1e-6);
        assert!((r0.gamma_gamma_ev - 1.45).abs() < 1e-6); // 1450 meV → 1.45 eV
        assert!((r0.gamma_n_ev - 186.6).abs() < 1e-6); // 186600 meV → 186.6 eV
        assert_eq!(r0.spin_group, 1);

        // Third resonance: 1151.07 eV (in-range for tr007).
        let r2 = &par.resonances[2];
        assert!((r2.energy_ev - 1151.07).abs() < 1e-6);
        assert!((r2.gamma_gamma_ev - 0.6).abs() < 1e-6); // 600 meV → 0.6 eV
        assert!((r2.gamma_n_ev - 0.062).abs() < 1e-6); // 62 meV → 0.062 eV
        assert_eq!(r2.spin_group, 2);
    }

    #[test]
    fn test_parse_inp_tr007() {
        let inp = parse_sammy_inp(FE56_TR007_INP).unwrap();
        assert_eq!(inp.isotope_symbol, "FE56");
        assert!((inp.awr - 55.9).abs() < 1e-6);
        assert!((inp.energy_min_ev - 1133.01).abs() < 1e-6);
        assert!((inp.energy_max_ev - 1170.517).abs() < 1e-6);
        assert!((inp.temperature_k - 329.0).abs() < 1e-6);
        assert!((inp.flight_path_m - 80.263).abs() < 1e-6);
        // Card 5 resolution params.
        assert!((inp.delta_l_sammy - 0.0301).abs() < 1e-6);
        assert!((inp.delta_e_sammy - 0.0).abs() < 1e-6);
        assert!((inp.delta_g_sammy - 0.021994).abs() < 1e-6);
        // BROADENING card overrides.
        assert_eq!(inp.broadening_delta_l, Some(0.025));
        assert_eq!(inp.broadening_delta_g, Some(0.022));
        assert_eq!(inp.broadening_delta_e, Some(0.022));
        // Effective values use BROADENING card when present.
        assert!((inp.effective_delta_l() - 0.025).abs() < 1e-6);
        assert!((inp.effective_delta_g() - 0.022).abs() < 1e-6);
        assert!((inp.effective_delta_e() - 0.022).abs() < 1e-6);
        assert!((inp.scattering_radius_fm - 6.0).abs() < 1e-6);
        assert!((inp.thickness_atoms_barn - 0.2179).abs() < 1e-6);
        // Target spin parsed from spin group header field 6 (".0" → 0.0).
        assert!((inp.target_spin - 0.0).abs() < 1e-6);

        // Spin groups.
        assert_eq!(inp.spin_groups.len(), 2);
        assert_eq!(inp.spin_groups[0].index, 1);
        assert!((inp.spin_groups[0].j - 0.5).abs() < 1e-6);
        assert_eq!(inp.spin_groups[0].l, 0);
        assert_eq!(inp.spin_groups[1].index, 2);
        assert!((inp.spin_groups[1].j - (-0.5)).abs() < 1e-6); // SAMMY sign preserved
        // SG2 has J=-0.5 which couples as L=1, s=1/2, J=|L-S|=1/2.
        // SAMMY Card 10.1 stores L at column 18-19, which is field[3] in
        // whitespace split (field[2] is ishift=0, not L).
        assert_eq!(inp.spin_groups[1].l, 1);
    }

    #[test]
    fn test_parse_isotope_symbol() {
        assert_eq!(parse_isotope_symbol("60NI").unwrap(), (28, 60));
        assert_eq!(parse_isotope_symbol("FE56").unwrap(), (26, 56));
        assert_eq!(parse_isotope_symbol("58NI").unwrap(), (28, 58));
        assert!(parse_isotope_symbol("UNKNOWN99").is_err());
        // Multi-isotope labels.
        assert_eq!(parse_isotope_symbol("Cu65").unwrap(), (29, 65));
        assert_eq!(parse_isotope_symbol("Cu63").unwrap(), (29, 63));
        assert_eq!(parse_isotope_symbol("CU 65").unwrap(), (29, 65));
        // Natural-element prefix.
        assert_eq!(parse_isotope_symbol("NatFE").unwrap(), (26, 0));
        assert_eq!(parse_isotope_symbol("NatFe").unwrap(), (26, 0));
    }

    #[test]
    fn test_sammy_to_resonance_data_tr007() {
        let inp = SammyInpConfig {
            title: "test".to_string(),
            isotope_symbol: "FE56".to_string(),
            awr: 55.9,
            energy_min_ev: 1133.01,
            energy_max_ev: 1170.517,
            temperature_k: 329.0,
            flight_path_m: 80.263,
            delta_l_sammy: 0.0301,
            delta_e_sammy: 0.0,
            delta_g_sammy: 0.021994,
            no_broadening: false,
            broadening_delta_l: None,
            broadening_delta_g: None,
            broadening_delta_e: None,
            scattering_radius_fm: 6.0,
            thickness_atoms_barn: 0.2179,
            target_spin: 0.0,
            observation_type: SammyObservationType::default(),
            spin_groups: vec![
                SammySpinGroup {
                    index: 1,
                    j: 0.5,
                    l: 0,
                    abundance: 0.9999,
                    target_spin: 0.0,
                    isotope_label: None,
                },
                SammySpinGroup {
                    index: 2,
                    j: -0.5, // Negative J per SAMMY convention
                    l: 1,    // p-wave: J=|L-S|=|1-0.5|=0.5
                    abundance: 0.9172,
                    target_spin: 0.0,
                    isotope_label: None,
                },
            ],
        };
        let par = SammyParFile {
            resonances: vec![
                SammyResonance {
                    energy_ev: -2070.0,
                    gamma_gamma_ev: 1.45,
                    gamma_n_ev: 186.6,
                    gamma_f1_ev: 0.0,
                    gamma_f2_ev: 0.0,
                    spin_group: 1,
                },
                SammyResonance {
                    energy_ev: 1151.07,
                    gamma_gamma_ev: 0.6,
                    gamma_n_ev: 0.062,
                    gamma_f1_ev: 0.0,
                    gamma_f2_ev: 0.0,
                    spin_group: 2,
                },
            ],
            radius_overrides: std::collections::HashMap::new(),
            r_external: std::collections::HashMap::new(),
            isotopic_masses: Vec::new(),
        };
        let rd = sammy_to_resonance_data(&inp, &par).unwrap();
        assert_eq!(rd.za, 26056); // Fe-56
        assert_eq!(rd.ranges.len(), 1);
        assert_eq!(rd.ranges[0].formalism, ResonanceFormalism::ReichMoore);
        assert!((rd.ranges[0].scattering_radius - 6.0).abs() < 1e-6);
        // SG1 (L=0) has 1 resonance, SG2 (L=1) has 1 resonance → two L-groups.
        assert_eq!(rd.ranges[0].l_groups.len(), 2);
        // L-groups are ordered by L (BTreeMap).
        assert_eq!(rd.ranges[0].l_groups[0].l, 0);
        assert_eq!(rd.ranges[0].l_groups[0].resonances.len(), 1);
        assert_eq!(rd.ranges[0].l_groups[1].l, 1);
        assert_eq!(rd.ranges[0].l_groups[1].resonances.len(), 1);
        // Resonances preserve signed J from their spin groups.
        let res_l0 = &rd.ranges[0].l_groups[0].resonances[0];
        let res_l1 = &rd.ranges[0].l_groups[1].resonances[0];
        assert!((res_l0.j - 0.5).abs() < 1e-6, "spin group 1 → J=+0.5");
        assert!((res_l1.j - (-0.5)).abs() < 1e-6, "spin group 2 → J=-0.5");
    }

    #[test]
    fn test_sammy_to_nereids_resolution_conversion() {
        // Use tr007's effective BROADENING card values: Deltag=0.022, Deltal=0.025.
        let inp = SammyInpConfig {
            title: String::new(),
            isotope_symbol: "FE56".to_string(),
            awr: 55.9,
            energy_min_ev: 1133.0,
            energy_max_ev: 1170.0,
            temperature_k: 329.0,
            flight_path_m: 80.263,
            delta_l_sammy: 0.0301,
            delta_e_sammy: 0.0,
            delta_g_sammy: 0.021994,
            no_broadening: false,
            broadening_delta_l: Some(0.025),
            broadening_delta_g: Some(0.022),
            broadening_delta_e: Some(0.022),
            scattering_radius_fm: 6.0,
            thickness_atoms_barn: 0.2179,
            target_spin: 0.0,
            observation_type: SammyObservationType::default(),
            spin_groups: vec![],
        };

        let (flight_path, delta_t, delta_l, delta_e) =
            sammy_to_nereids_resolution(&inp).expect("should return Some for non-zero params");

        assert!((flight_path - 80.263).abs() < 1e-10);
        // delta_t = Deltag / (2·√ln2) = 0.022 / (2·0.83255...) = 0.01321...
        let expected_dt = 0.022 / (2.0 * 2.0_f64.ln().sqrt());
        assert!(
            (delta_t - expected_dt).abs() < 1e-12,
            "delta_t={delta_t}, expected={expected_dt}"
        );
        // delta_l = Deltal / √6 = 0.025 / 2.44949... = 0.01021...
        let expected_dl = 0.025 / 6.0_f64.sqrt();
        assert!(
            (delta_l - expected_dl).abs() < 1e-12,
            "delta_l={delta_l}, expected={expected_dl}"
        );
        // delta_e = raw Deltae from BROADENING card (no conversion)
        assert!(
            (delta_e - 0.022).abs() < 1e-12,
            "delta_e={delta_e}, expected=0.022"
        );
    }

    #[test]
    fn test_sammy_to_nereids_resolution_zero_params() {
        let inp = SammyInpConfig {
            title: String::new(),
            isotope_symbol: "FE56".to_string(),
            awr: 55.9,
            energy_min_ev: 1133.0,
            energy_max_ev: 1170.0,
            temperature_k: 329.0,
            flight_path_m: 80.263,
            delta_l_sammy: 0.0,
            delta_e_sammy: 0.0,
            delta_g_sammy: 0.0,
            no_broadening: false,
            broadening_delta_l: None,
            broadening_delta_g: None,
            broadening_delta_e: None,
            scattering_radius_fm: 6.0,
            thickness_atoms_barn: 0.2179,
            target_spin: 0.0,
            observation_type: SammyObservationType::default(),
            spin_groups: vec![],
        };

        assert!(
            sammy_to_nereids_resolution(&inp).is_none(),
            "should return None when both Deltal and Deltag are zero"
        );
    }

    #[test]
    fn test_parse_fortran_d_exponent() {
        assert!((parse_fortran_float("1.23D-5").unwrap() - 1.23e-5).abs() < 1e-20);
        assert!((parse_fortran_float("1.23d-5").unwrap() - 1.23e-5).abs() < 1e-20);
        assert!((parse_fortran_float("5.4D+3").unwrap() - 5.4e3).abs() < 1e-6);
        assert!((parse_fortran_float("1.0D0").unwrap() - 1.0).abs() < 1e-15);
    }

    /// Verify that CAPTURE observation type is rejected with an error.
    #[test]
    fn test_capture_observation_type_rejected() {
        let content = tr007_with_observation_type("CAPTURE CROSS SECTION");
        let result = parse_sammy_inp(&content);
        assert!(result.is_err(), "CAPTURE should be rejected");
        let msg = result.unwrap_err().message;
        assert!(
            msg.contains("CAPTURE"),
            "Error message should mention CAPTURE, got: {msg}"
        );
    }

    /// Verify that DIRAC observation type is rejected with an error.
    #[test]
    fn test_dirac_observation_type_rejected() {
        let content = tr007_with_observation_type("DIRAC CROSS SECTION");
        let result = parse_sammy_inp(&content);
        assert!(result.is_err(), "DIRAC should be rejected");
        let msg = result.unwrap_err().message;
        assert!(
            msg.contains("DIRAC"),
            "Error message should mention DIRAC, got: {msg}"
        );
    }
}