opentfraw 1.0.6

Rust parser for Thermo Fisher RAW mass spectrometry files.
Documentation 
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//! Conformance harness: every spectrum produced by `OpenTfRawSource`
//! must satisfy the invariants in `openproteo-core`.
//!
//! Looks for a small Thermo `.raw` fixture in
//! `corpus/thermo/PXD068962_Q_Exactive_UHMR_insource-CID.raw`
//! (relative to the workspace root). Skips silently when absent so CI
//! without the corpus is happy.

use std::fs::File;
use std::io::BufReader;
use std::path::PathBuf;

use openproteo_core::conformance::assert_source_invariants;
use opentfraw::{mzml::OpenTfRawSource, RawFileReader};

fn fixture() -> Option<PathBuf> {
    let candidates = [
        PathBuf::from(env!("CARGO_MANIFEST_DIR"))
            .join("../../../ProLance/corpus/thermo/PXD068962_Q_Exactive_UHMR_insource-CID.raw"),
        PathBuf::from(env!("CARGO_MANIFEST_DIR"))
            .join("../../../ProLance/corpus/thermo/PXD054004_LTQ_FT_20171113_Map_NS1_1to139_4deg_50uM_001.raw"),
    ];
    candidates.into_iter().find(|p| p.exists())
}

#[test]
fn opentfraw_conformance() {
    let Some(path) = fixture() else {
        eprintln!("skipping: no Thermo fixture available");
        return;
    };
    let raw = RawFileReader::open_path(&path).expect("open raw");
    let mut source = BufReader::new(File::open(&path).expect("reopen raw"));
    let filename = path.file_name().and_then(|n| n.to_str()).unwrap_or("");
    let mut src = OpenTfRawSource::new(&raw, &mut source, filename, false);
    let n = assert_source_invariants(&mut src).expect("conformance");
    assert!(n > 0, "expected at least one spectrum from {filename}");
    eprintln!("opentfraw: {n} spectra passed conformance");
}