diff --git a/rust/Cargo.toml b/rust/Cargo.toml new file mode 100644 index 0000000..00460f2 --- /dev/null +++ b/rust/Cargo.toml @@ -0,0 +1,14 @@ +[workspace] +resolver = "2" +members = [ + "massql-parser", + "massql-loader", + "massql-engine", + "massql-translator", + "massql-cli", +] + +[workspace.package] +version = "0.1.0" +edition = "2021" +license = "MIT" diff --git a/rust/README.md b/rust/README.md new file mode 100644 index 0000000..4e25bf9 --- /dev/null +++ b/rust/README.md @@ -0,0 +1,118 @@ +# MassQL — Rust port + +A Rust re-implementation of the MassQL reference engine that lives in +[`../massql/`](../massql). The aim is a drop-in replacement for the +Python CLI on the core (non-variable) query shapes, with byte-identical +parser JSON and close-enough engine output (numeric-tolerance parity). + +## Layout + +``` +rust/ +├── massql-parser/ grammar + parse tree → JSON (matches msql_parser.py) +├── massql-loader/ mzML / mzXML / MGF / GNPS JSON → ms1/ms2 peak tables, +│ plus scan-extract helpers + MGF / mzML writers +├── massql-engine/ condition execution + scaninfo / scansum / scannum / scanmz +├── massql-translator/ parsed-query → plain-English explanation +├── massql-cli/ `massql` binary — drop-in for `python -m massql.msql_cmd` +└── references/ fixture generators + sweep harness (Python helpers) +``` + +Each crate is independently testable. `massql-parser` has no mass-spec +dependencies; `massql-loader` pulls in [`mzdata`](https://crates.io/crates/mzdata) +for file parsing; `massql-engine` adds conditions and collation; +`massql-cli` ties them together behind a `clap`-parsed binary. + +## What works today + +| Pipeline stage | Rust status | +| ------------------ | ------------------------------------------------------------------------------------------------------------ | +| Parser | **Complete parity** — all 47 `tests/reference_parses/*.json` match Python byte-for-byte | +| Loader (mzML) | **Row-count + sample parity** against Python on 45 k – 2.4 M row files | +| Loader (MGF) | Parity modulo the one-row MS1 sentinel Python stuffs in for DataFrame safety (we drop it) | +| Loader (mzXML) | Custom XML + base64 reader (quick-xml + base64 + flate2). 2.4 M peak file matches Python exactly. | +| Loader (GNPS JSON) | Row counts match; the Python loader stores the string `spectrum_id` as each peak's `scan`, whereas Rust uses sequential u32 scan numbers (documented divergence). | +| Engine: WHERE | MS2PROD, MS2PREC, MS2NL, MS1MZ, RTMIN/MAX, SCANMIN/MAX, POLARITY, CHARGE, MOBILITY range | +| Engine: qualifiers | TOLERANCEMZ, TOLERANCEPPM, INTENSITYVALUE/PERCENT/TICPERCENT (all comparators), EXCLUDED, MASSDEFECT, CARDINALITY / MATCHCOUNT | +| Engine: FILTER | MS1MZ and MS2PROD (including MASSDEFECT) | +| Query functions | bare `MS1DATA`/`MS2DATA`, `scaninfo`, `scansum`, `scannum`, `scanmz` | +| CLI | TSV / CSV output, alphabetically sorted columns, integer typing, Python-compatible float formatting; `comment` + `mz_lower/mz_upper` when an X variable produced the row | +| CLI: `--extract-json` | Re-reads the input file and writes one JSON object per matched spectrum (`{peaks, mslevel, scan, precursor_mz, new_scan, query_results}`), mirroring Python's `--extract_json`. mzML + MGF. | +| CLI: `--extract-mgf` / `--extract-mzml` | Writes matched spectra as MGF (text) or mzML (via `mzdata::io::MzMLWriter`). Roundtrips — the extracted file loads back through the same reader. | +| CLI: `--translate` | Prints a plain-English description of the query. Wraps [`massql_translator::translate_query`]; matches Python's `msql_translator` phrasing for the subset we've ported. | +| **X variables** | `MS2PROD=X`, `MS2PREC=X`, `MS1MZ=X`, `MS2NL=X`, `X=range(...)`, `X=massdefect(...)`, expression substitution (`X-2`, `2.0*(X-formula(Fe))`, `X*0.0006775+0.40557`), mobility ranges with X | +| **INTENSITYMATCH** | Per-scan intensity register backing `INTENSITYMATCHREFERENCE` ↔ `INTENSITYMATCH=Y*k:INTENSITYMATCHPERCENT=…` pairs. Isotope-ratio queries match Python exactly. | + +### Not ported (yet) + +These return a deliberate `semantic` error from the engine so diffs +against Python surface the gap rather than producing silent zeros: + +* **OTHERSCAN** — not present in any existing test. +* **Nested subqueries** (`condition = (statement)`). +* **`peptide(...)`** expression — grammar accepts it; engine errors out + until we wire up a pyteomics-equivalent residue mass computation. + +## Test commands + +```sh +cd rust + +# Full suite — 33 tests covering all layers: +# - parser unit tests + 47-fixture sweep against Python reference JSONs +# - loader parity on 6 mzML files (30k–3M peaks) + 1 MGF file +# - 20 engine parity tests (WHERE, FILTER, OR-lists, MASSDEFECT, +# INTENSITY*, EXCLUDED, CARDINALITY, MOBILITY, scan/rt ranges) +cargo test + +# CLI parity vs live Python (spawns `python3 -m massql.msql_cmd` per +# case, compares TSV output with 0.5% numeric tolerance): +PYTHON_PARITY=1 cargo test -p massql-cli --test cli_vs_python + +# Broad sweep over every query in tests/test_queries.txt. Each query +# runs through both CLIs and outputs are row-diffed. Latest result: +# match 49 - byte-exact TSV agreement within tolerance +# rust_error 0 +# => Every query shape in test_queries.txt matches the Python CLI. +python3 references/broad_cli_sweep.py + +# Quick wall-clock benchmark (release build): +bash references/benchmark.sh +# Typical: Python ~2.6s | Rust ~0.02s (~130x on GNPS_A3_p.mzML) +``` + +## Regenerating fixtures + +Three generator scripts live in `references/`: + +```sh +# Loader reference (one JSON per mzML, with row counts + sampled rows): +python3 rust/references/dump_loader_reference.py tests/data/GNPS00002_A3_p.mzML \ + rust/references/loader/GNPS00002_A3_p.json + +# Engine references (FIXTURES list at the top of the script): +python3 rust/references/dump_engine_reference.py + +# CLI parity sweep (stdout only — no files written): +python3 rust/references/broad_cli_sweep.py +``` + +All three scripts must be run from the repo root so they can find +`tests/data/*.mzML`. + +## Notes on behavioral differences + +1. **Numeric precision**: the Rust engine sums intensities as `f64`, + Python sums as `f32` (via pandas groupby on a `float32` column). + Per-scan `i` columns therefore differ by ~1e-5 relative error; + ship-readiness tests allow this tolerance. + +2. **MS1 sentinel row**: the Python MGF loader stuffs a dummy MS1 row + into `ms1_df` to avoid pandas errors on empty frames. The Rust + loader returns an empty `ms1` vector instead. Any query relying on + this row will diverge; none in the existing test suite do. + +3. **`mz_defect` output column**: when a FILTER clause uses + MASSDEFECT, pandas leaks an intermediate `mz_defect = mz - floor(mz)` + column into the CSV output. The Rust engine mirrors this behavior + so the TSV headers match exactly. diff --git a/rust/massql-cli/Cargo.toml b/rust/massql-cli/Cargo.toml new file mode 100644 index 0000000..85cf347 --- /dev/null +++ b/rust/massql-cli/Cargo.toml @@ -0,0 +1,23 @@ +[package] +name = "massql-cli" +version.workspace = true +edition.workspace = true +license.workspace = true +description = "massql command-line entry point" + +[[bin]] +name = "massql" +path = "src/main.rs" + +[dependencies] +massql-parser = { path = "../massql-parser" } +massql-loader = { path = "../massql-loader" } +massql-engine = { path = "../massql-engine" } +massql-translator = { path = "../massql-translator" } +clap = { version = "4", features = ["derive"] } +ryu = "1" +serde = { version = "1", features = ["derive"] } +serde_yaml = "0.9" + +[dev-dependencies] +serde_json = "1" diff --git a/rust/massql-cli/src/main.rs b/rust/massql-cli/src/main.rs new file mode 100644 index 0000000..b2b6c92 --- /dev/null +++ b/rust/massql-cli/src/main.rs @@ -0,0 +1,654 @@ +//! Rust port of `massql/msql_cmd.py`. +//! +//! Runs a single MassQL query against a mass-spec file and writes +//! TSV (or CSV) results. Column output matches the Python CLI: +//! populated columns + `filename` + `query_index`, sorted +//! alphabetically. Integer-typed columns (`scan`, `ms1scan`, `charge`, +//! `mslevel`) are written without trailing `.0`. + +use std::fs::File; +use std::io::{BufWriter, Write}; +use std::path::PathBuf; +use std::process::ExitCode; + +use std::collections::BTreeSet; + +use clap::Parser; +use massql_engine::process_query; +use massql_engine::result::{ColumnSet, QueryResult, ResultRow}; +use massql_loader::{export_mgf, export_mzml, extract_scans, load_file, ExtractedSpectrum}; + +#[derive(Parser, Debug)] +#[command(name = "massql", about = "MassQL — Rust port")] +struct Args { + /// Input mass-spec file (mzML currently; others TBD) + filename: PathBuf, + + /// MassQL query (required unless `--query-yaml` is given). + query: Option, + + /// Read the MassQL query from the `query:` field of a YAML file + /// instead of the positional argument. Mutually exclusive with + /// the positional ``. + #[arg(long, conflicts_with = "query")] + query_yaml: Option, + + /// Output TSV file (.tsv) or CSV (.csv) path. `.tsv` uses tab + /// separator, otherwise comma. + #[arg(long)] + output_file: Option, + + /// Re-read the input file, pull out every spectrum that matched + /// the query, and write one JSON object per line to this path. + /// Each object mirrors Python's `--extract_json`: + /// `{peaks, mslevel, scan, precursor_mz?, new_scan, query_results}`. + #[arg(long)] + extract_json: Option, + + /// Write matched spectra as a `.mgf` file (BEGIN IONS / PEPMASS / + /// SCANS / peaks / END IONS), mirroring Python's `_export_mgf`. + #[arg(long)] + extract_mgf: Option, + + /// Write matched spectra as a `.mzML` file, mirroring Python's + /// `_export_mzML`. + #[arg(long)] + extract_mzml: Option, + + /// Print a natural-language explanation of the query to stdout + /// and exit without running it. Equivalent to calling + /// `massql_translator::translate_query(query, Lang::English)`. + #[arg(long)] + translate: bool, +} + +/// Narrow shape of what we pull out of the YAML file — we only care +/// about the `query` key, but we allow unknown siblings so callers +/// can pile whatever else they want in the file alongside it. +#[derive(serde::Deserialize)] +struct QueryYaml { + query: String, +} + +fn resolve_query(args: &Args) -> Result { + if let Some(q) = &args.query { + return Ok(q.clone()); + } + if let Some(path) = &args.query_yaml { + let text = std::fs::read_to_string(path) + .map_err(|e| format!("read {}: {}", path.display(), e))?; + let parsed: QueryYaml = serde_yaml::from_str(&text) + .map_err(|e| format!("parse {} as YAML: {}", path.display(), e))?; + return Ok(parsed.query); + } + Err("missing query: pass positionally or --query-yaml PATH".into()) +} + +fn main() -> ExitCode { + let args = Args::parse(); + + let query = match resolve_query(&args) { + Ok(q) => q, + Err(e) => { + eprintln!("{}", e); + return ExitCode::from(2); + } + }; + + if args.translate { + match massql_translator::translate_query(&query, massql_translator::Lang::English) { + Ok(s) => { + println!("{}", s); + return ExitCode::SUCCESS; + } + Err(e) => { + eprintln!("translate error: {}", e); + return ExitCode::from(6); + } + } + } + + let dataset = match load_file(&args.filename) { + Ok(d) => d, + Err(e) => { + eprintln!("load error: {}", e); + return ExitCode::from(2); + } + }; + + let result = match process_query(&query, &dataset) { + Ok(r) => r, + Err(e) => { + eprintln!("query error: {}", e); + return ExitCode::from(3); + } + }; + + eprintln!("#############################"); + eprintln!("MassQL Found {} results", result.rows.len()); + eprintln!("#############################"); + + if let Some(out) = &args.output_file { + let sep = if out + .extension() + .and_then(|e| e.to_str()) + .map(|s| s.eq_ignore_ascii_case("tsv")) + .unwrap_or(false) + { + '\t' + } else { + ',' + }; + + let filename = args + .filename + .file_name() + .and_then(|s| s.to_str()) + .unwrap_or("") + .to_string(); + + if !result.rows.is_empty() { + if let Err(e) = write_table(out, sep, &result, &filename, 0) { + eprintln!("write error: {}", e); + return ExitCode::from(4); + } + } + } + + if !result.rows.is_empty() + && (args.extract_json.is_some() + || args.extract_mgf.is_some() + || args.extract_mzml.is_some()) + { + let filename_short = args + .filename + .file_name() + .and_then(|s| s.to_str()) + .unwrap_or("") + .to_string(); + let scans: BTreeSet = result.rows.iter().filter_map(|r| r.scan).collect(); + let spectra = match extract_scans(&args.filename, &scans) { + Ok(s) => s, + Err(e) => { + eprintln!("extract error: {}", e); + return ExitCode::from(5); + } + }; + let new_scans: Vec = (1..=spectra.len() as u32).collect(); + eprintln!("Extracting {} spectra", spectra.len()); + + if let Some(p) = &args.extract_json { + if let Err(e) = write_extract_json(p, &spectra, &new_scans, &result, &filename_short, 0) { + eprintln!("extract-json error: {}", e); + return ExitCode::from(5); + } + } + if let Some(p) = &args.extract_mgf { + if let Err(e) = export_mgf(p, &spectra, &new_scans) { + eprintln!("extract-mgf error: {}", e); + return ExitCode::from(5); + } + } + if let Some(p) = &args.extract_mzml { + if let Err(e) = export_mzml(p, &spectra, &new_scans) { + eprintln!("extract-mzml error: {}", e); + return ExitCode::from(5); + } + } + } + + ExitCode::SUCCESS +} + +/// Mirror of `_extract_spectra(..., output_json_filename=...)`. One +/// JSON object per line, keyed by `{peaks, mslevel, scan, +/// precursor_mz?, new_scan, query_results}`. `query_results` is the +/// full sorted-column row dict for every result row that referenced +/// this scan, including the synthetic `filename` / `query_index` / +/// `new_scan` fields the CLI adds. +fn write_extract_json( + out: &PathBuf, + spectra: &[ExtractedSpectrum], + new_scans: &[u32], + result: &QueryResult, + filename: &str, + query_index: u32, +) -> std::io::Result<()> { + let file = File::create(out)?; + let mut w = BufWriter::new(file); + + for (spec, &new_scan) in spectra.iter().zip(new_scans.iter()) { + let matching_rows: Vec<&ResultRow> = result + .rows + .iter() + .filter(|r| r.scan.map(|s| s.to_string()).as_deref() == Some(spec.scan.as_str())) + .collect(); + + write_spectrum_json( + &mut w, + spec, + new_scan, + &matching_rows, + result, + filename, + query_index, + )?; + } + w.flush()?; + Ok(()) +} + +/// Writes one JSON object per spectrum, matching Python's key order +/// (which is insertion order via `dict`: peaks, mslevel, scan, +/// precursor_mz, new_scan, query_results). We mirror that so someone +/// diffing the two outputs line-by-line sees matching structure. +fn write_spectrum_json( + w: &mut impl Write, + spec: &ExtractedSpectrum, + new_scan: u32, + rows: &[&ResultRow], + result: &QueryResult, + filename: &str, + query_index: u32, +) -> std::io::Result<()> { + write!(w, "{{\"peaks\": [")?; + for (i, &(mz, intensity)) in spec.peaks.iter().enumerate() { + if i > 0 { + write!(w, ", ")?; + } + write!( + w, + "[{}, {}]", + format_py_float(mz), + format_py_float(intensity as f64) + )?; + } + write!(w, "], \"mslevel\": {}", spec.mslevel)?; + write!(w, ", \"scan\": \"{}\"", spec.scan)?; + if let Some(pm) = spec.precursor_mz { + write!(w, ", \"precursor_mz\": {}", format_py_float(pm))?; + } + write!(w, ", \"new_scan\": {}", new_scan)?; + + write!(w, ", \"query_results\": [")?; + for (i, row) in rows.iter().enumerate() { + if i > 0 { + write!(w, ", ")?; + } + write_query_result_dict(w, row, result, new_scan, filename, query_index)?; + } + writeln!(w, "]}}")?; + Ok(()) +} + +/// Serialize a single `ResultRow` as the dict Python's +/// `filtered_by_scan_df.to_dict(orient="records")` produces. Columns +/// come out in their DataFrame insertion order; for parity we mirror +/// Python's column emission order rather than the alphabetically- +/// sorted CLI TSV order. +fn write_query_result_dict( + w: &mut impl Write, + row: &ResultRow, + result: &QueryResult, + new_scan: u32, + filename: &str, + query_index: u32, +) -> std::io::Result<()> { + let cs = &result.columns_present; + write!(w, "{{")?; + let mut first = true; + let comma = |w: &mut dyn Write, first: &mut bool| -> std::io::Result<()> { + if !*first { + write!(w, ", ")?; + } + *first = false; + Ok(()) + }; + if cs.scan { + comma(w, &mut first)?; + write!(w, "\"scan\": {}", row.scan.unwrap_or(0))?; + } + if cs.precmz { + comma(w, &mut first)?; + write!(w, "\"precmz\": ")?; + write_json_float(w, row.precmz)?; + } + if cs.ms1scan { + comma(w, &mut first)?; + write!(w, "\"ms1scan\": {}", row.ms1scan.unwrap_or(0))?; + } + if cs.rt { + comma(w, &mut first)?; + write!(w, "\"rt\": ")?; + write_json_float(w, row.rt)?; + } + if cs.charge { + comma(w, &mut first)?; + write!(w, "\"charge\": {}", row.charge.unwrap_or(0))?; + } + if cs.comment { + comma(w, &mut first)?; + // Python stores the variable-query comment as a string + // (`str(mz_val)` in `_evalute_variable_query`) and carries it + // through as-is in query_results. Match that. + write!(w, "\"comment\": ")?; + match row.comment { + Some(c) => write!(w, "\"{}\"", format_py_float(c))?, + None => write!(w, "NaN")?, + } + } + if cs.i { + comma(w, &mut first)?; + write!(w, "\"i\": ")?; + write_json_float(w, row.i)?; + } + if cs.i_norm { + comma(w, &mut first)?; + write!(w, "\"i_norm\": ")?; + write_json_float(w, row.i_norm)?; + } + if cs.mslevel { + comma(w, &mut first)?; + write!(w, "\"mslevel\": {}", row.mslevel.unwrap_or(0))?; + } + if cs.i_norm_ms1 { + comma(w, &mut first)?; + write!(w, "\"i_norm_ms1\": ")?; + write_json_float(w, row.i_norm_ms1)?; + } + if cs.mz { + comma(w, &mut first)?; + write!(w, "\"mz\": ")?; + write_json_float(w, row.mz)?; + } + if cs.mz_defect { + comma(w, &mut first)?; + write!(w, "\"mz_defect\": ")?; + write_json_float(w, row.mz_defect)?; + } + if cs.polarity { + comma(w, &mut first)?; + write!(w, "\"polarity\": {}", row.polarity.unwrap_or(0))?; + } + if cs.i_tic_norm { + comma(w, &mut first)?; + write!(w, "\"i_tic_norm\": ")?; + write_json_float(w, row.i_tic_norm)?; + } + if cs.mobility { + comma(w, &mut first)?; + write!(w, "\"mobility\": ")?; + write_json_float(w, row.mobility)?; + } + // CLI-synthesized columns. Python's order is: + // query_index, mz_lower, mz_upper, filename, new_scan + // (see msql_cmd.py — mz_lower/mz_upper are added after + // type-coercion, filename after that, new_scan last via + // _extract_spectra). Match it for byte-equivalent output. + comma(w, &mut first)?; + write!(w, "\"query_index\": {}", query_index)?; + if cs.comment { + comma(w, &mut first)?; + write!(w, "\"mz_lower\": ")?; + write_json_float(w, row.comment.map(|c| c - 10.0))?; + comma(w, &mut first)?; + write!(w, "\"mz_upper\": ")?; + write_json_float(w, row.comment.map(|c| c + 10.0))?; + } + comma(w, &mut first)?; + write!(w, "\"filename\": {:?}", filename)?; + comma(w, &mut first)?; + write!(w, "\"new_scan\": {}", new_scan)?; + write!(w, "}}")?; + Ok(()) +} + +fn write_json_float(w: &mut impl Write, v: Option) -> std::io::Result<()> { + match v { + Some(x) => write!(w, "{}", format_py_float(x)), + None => write!(w, "NaN"), + } +} + +/// Mirrors the Python CLI's TSV writer: +/// +/// * adds `filename` + `query_index` columns +/// * sorts column names alphabetically +/// * emits integer columns (`scan`, `ms1scan`, `charge`, `mslevel`) +/// without a trailing `.0` +/// * uses Python-compatible float formatting for everything else +fn write_table( + path: &PathBuf, + sep: char, + result: &QueryResult, + filename: &str, + query_index: u32, +) -> std::io::Result<()> { + let mut columns = populated_columns(&result.columns_present); + columns.push(Column::Filename); + columns.push(Column::QueryIndex); + columns.sort_by_key(|c| c.header()); + + let file = File::create(path)?; + let mut w = BufWriter::new(file); + + // Header + for (i, c) in columns.iter().enumerate() { + if i > 0 { + write!(w, "{}", sep)?; + } + write!(w, "{}", c.header())?; + } + writeln!(w)?; + + for row in &result.rows { + for (i, c) in columns.iter().enumerate() { + if i > 0 { + write!(w, "{}", sep)?; + } + c.write(&mut w, row, filename, query_index)?; + } + writeln!(w)?; + } + w.flush()?; + Ok(()) +} + +#[derive(Debug, Clone, Copy, PartialEq, Eq)] +enum Column { + Scan, + Ms1Scan, + Rt, + Precmz, + Mz, + Charge, + Polarity, + Mslevel, + I, + INorm, + ITicNorm, + INormMs1, + Mobility, + MzDefect, + Comment, + MzLower, + MzUpper, + Filename, + QueryIndex, +} + +impl Column { + fn header(&self) -> &'static str { + match self { + Column::Scan => "scan", + Column::Ms1Scan => "ms1scan", + Column::Rt => "rt", + Column::Precmz => "precmz", + Column::Mz => "mz", + Column::Charge => "charge", + Column::Polarity => "polarity", + Column::Mslevel => "mslevel", + Column::I => "i", + Column::INorm => "i_norm", + Column::ITicNorm => "i_tic_norm", + Column::INormMs1 => "i_norm_ms1", + Column::Mobility => "mobility", + Column::MzDefect => "mz_defect", + Column::Comment => "comment", + Column::MzLower => "mz_lower", + Column::MzUpper => "mz_upper", + Column::Filename => "filename", + Column::QueryIndex => "query_index", + } + } + + fn write( + &self, + w: &mut impl Write, + row: &ResultRow, + filename: &str, + query_index: u32, + ) -> std::io::Result<()> { + match self { + Column::Scan => write_int(w, row.scan), + Column::Ms1Scan => write_int(w, row.ms1scan), + Column::Rt => write_float(w, row.rt), + Column::Precmz => write_float(w, row.precmz), + Column::Mz => write_float(w, row.mz), + Column::Charge => write_int(w, row.charge), + Column::Polarity => write_int(w, row.polarity), + Column::Mslevel => write_int(w, row.mslevel), + Column::I => write_float(w, row.i), + Column::INorm => write_float(w, row.i_norm), + Column::ITicNorm => write_float(w, row.i_tic_norm), + Column::INormMs1 => write_float(w, row.i_norm_ms1), + Column::Mobility => write_float(w, row.mobility), + Column::MzDefect => write_float(w, row.mz_defect), + Column::Comment => write_float(w, row.comment), + Column::MzLower => write_float(w, row.comment.map(|c| c - 10.0)), + Column::MzUpper => write_float(w, row.comment.map(|c| c + 10.0)), + Column::Filename => write!(w, "{}", filename), + Column::QueryIndex => write!(w, "{}", query_index), + } + } +} + +fn populated_columns(cs: &ColumnSet) -> Vec { + let mut out = Vec::new(); + if cs.scan { + out.push(Column::Scan); + } + if cs.ms1scan { + out.push(Column::Ms1Scan); + } + if cs.rt { + out.push(Column::Rt); + } + if cs.precmz { + out.push(Column::Precmz); + } + if cs.mz { + out.push(Column::Mz); + } + if cs.charge { + out.push(Column::Charge); + } + if cs.polarity { + out.push(Column::Polarity); + } + if cs.mslevel { + out.push(Column::Mslevel); + } + if cs.i { + out.push(Column::I); + } + if cs.i_norm { + out.push(Column::INorm); + } + if cs.i_tic_norm { + out.push(Column::ITicNorm); + } + if cs.i_norm_ms1 { + out.push(Column::INormMs1); + } + if cs.mobility { + out.push(Column::Mobility); + } + if cs.mz_defect { + out.push(Column::MzDefect); + } + if cs.comment { + out.push(Column::Comment); + // mz_lower / mz_upper are always emitted alongside comment — + // Python's CLI derives them unconditionally from comment. + out.push(Column::MzLower); + out.push(Column::MzUpper); + } + out +} + +fn write_int(w: &mut impl Write, v: Option) -> std::io::Result<()> { + match v { + Some(x) => write!(w, "{}", x), + None => Ok(()), // empty field = NaN in pandas TSV + } +} + +fn write_float(w: &mut impl Write, v: Option) -> std::io::Result<()> { + match v { + Some(x) => write!(w, "{}", format_py_float(x)), + None => Ok(()), + } +} + +/// Python-compatible formatting. We reach into `massql_parser::py_float` +/// indirectly via its public `parse_msql` — actually keep a local copy +/// since the parser's version is `pub(crate)`. Simpler to inline the +/// same rules here. +fn format_py_float(x: f64) -> String { + if x.is_nan() { + return "".into(); // pandas writes empty for NaN + } + if x.is_infinite() { + return if x > 0.0 { "inf".into() } else { "-inf".into() }; + } + if x == 0.0 { + return "0.0".into(); + } + // Shortest round-trip via ryu, then reshape to Python's + // `str(float)` rules (scientific when abs<1e-4 or >=1e16). + let abs = x.abs(); + let use_sci = abs < 1e-4 || abs >= 1e16; + + let mut buf = ryu::Buffer::new(); + let s = buf.format(x); + + if !use_sci { + if s.contains('e') { + // ryu chose sci when Python wouldn't — fall back. + return format!("{}", x); + } + return if s.contains('.') { + s.to_string() + } else { + format!("{}.0", s) + }; + } + // Scientific: Python-style "Ne±MM" + let negative = x.is_sign_negative(); + let s = if negative { &s[1..] } else { s }; + let (mantissa, exp): (&str, i32) = if let Some(i) = s.find('e') { + (&s[..i], s[i + 1..].parse().unwrap_or(0)) + } else { + // Fixed-form from ryu but Python wants sci — rare; bail. + return format!("{}", x); + }; + let mant = if mantissa.ends_with(".0") { + &mantissa[..mantissa.len() - 2] + } else { + mantissa + }; + let sign_ch = if negative { "-" } else { "" }; + let exp_sign = if exp < 0 { '-' } else { '+' }; + format!("{}{}e{}{:02}", sign_ch, mant, exp_sign, exp.abs()) +} diff --git a/rust/massql-cli/tests/cli_vs_python.rs b/rust/massql-cli/tests/cli_vs_python.rs new file mode 100644 index 0000000..ced1d12 --- /dev/null +++ b/rust/massql-cli/tests/cli_vs_python.rs @@ -0,0 +1,257 @@ +//! CLI-level parity: runs the Python `massql` CLI and the Rust CLI +//! on identical (mzml, query) pairs, then diffs the output TSVs at +//! row level. Numeric columns are compared with a relative tolerance +//! so that f32 vs f64 summation precision doesn't cause false +//! failures; string columns must match exactly. +//! +//! This test is skipped unless `PYTHON_PARITY=1` is set in the +//! environment — it spawns Python processes and reads ~1MB of mzML +//! per case, so we don't want it in the default `cargo test` path. +//! When the env var is set, it's the definitive ship-readiness check. + +use std::collections::HashMap; +use std::path::PathBuf; +use std::process::Command; + +fn repo_root() -> PathBuf { + PathBuf::from(env!("CARGO_MANIFEST_DIR")) + .parent() + .unwrap() + .parent() + .unwrap() + .to_path_buf() +} + +fn rust_cli_path() -> PathBuf { + // Tests run after cargo build has produced the binary. Rely on + // CARGO_BIN_EXE_massql being set by cargo when the bin belongs to + // this crate. + PathBuf::from(env!("CARGO_BIN_EXE_massql")) +} + +/// Returns true if python3 + local massql module are importable. +fn python_massql_available() -> bool { + Command::new("python3") + .args(["-c", "import massql.msql_cmd"]) + .status() + .map(|s| s.success()) + .unwrap_or(false) +} + +fn run_python( + mzml: &std::path::Path, + query: &str, + out: &std::path::Path, +) -> std::io::Result { + Command::new("python3") + .arg("-m") + .arg("massql.msql_cmd") + .arg(mzml) + .arg(query) + .arg("--output_file") + .arg(out) + .current_dir(repo_root()) + .output() +} + +fn run_rust( + mzml: &std::path::Path, + query: &str, + out: &std::path::Path, +) -> std::io::Result { + Command::new(rust_cli_path()) + .arg(mzml) + .arg(query) + .arg("--output-file") + .arg(out) + .current_dir(repo_root()) + .output() +} + +#[derive(Debug)] +struct ParsedTsv { + headers: Vec, + rows: Vec>, +} + +fn parse_tsv(s: &str) -> ParsedTsv { + let mut lines = s.lines(); + let headers: Vec = lines + .next() + .unwrap_or("") + .split('\t') + .map(|s| s.to_string()) + .collect(); + let rows = lines + .map(|l| { + headers + .iter() + .zip(l.split('\t')) + .map(|(k, v)| (k.clone(), v.to_string())) + .collect() + }) + .collect(); + ParsedTsv { headers, rows } +} + +fn diff_row(rust: &HashMap, py: &HashMap) -> Vec { + let mut out = Vec::new(); + let mut keys: Vec<&String> = py.keys().chain(rust.keys()).collect(); + keys.sort(); + keys.dedup(); + for k in keys { + let empty = String::new(); + let r = rust.get(k).unwrap_or(&empty); + let p = py.get(k).unwrap_or(&empty); + if r == p { + continue; + } + match (r.parse::(), p.parse::()) { + (Ok(rv), Ok(pv)) => { + // Allow 0.5% relative tolerance or 1e-6 absolute, whichever is larger. + let tol = 5e-3_f64.max(pv.abs() * 5e-3); + if (rv - pv).abs() > tol { + out.push(format!("{}: rust={} python={}", k, r, p)); + } + } + _ => { + out.push(format!("{}: rust={:?} python={:?}", k, r, p)); + } + } + } + out +} + +fn run_case(mzml_rel: &str, query: &str) { + let root = repo_root(); + let mzml = root.join(mzml_rel); + let pytmp = std::env::temp_dir().join(format!( + "massql_py_{}.tsv", + format!("{:x}", md5sum(query.as_bytes())) + )); + let rstmp = std::env::temp_dir().join(format!( + "massql_rs_{}.tsv", + format!("{:x}", md5sum(query.as_bytes())) + )); + + let py_out = run_python(&mzml, query, &pytmp).expect("spawn python"); + assert!( + py_out.status.success() || pytmp.exists(), + "python failed: {}", + String::from_utf8_lossy(&py_out.stderr) + ); + + let rs_out = run_rust(&mzml, query, &rstmp).expect("spawn rust"); + assert!( + rs_out.status.success(), + "rust CLI failed: {}", + String::from_utf8_lossy(&rs_out.stderr) + ); + + // If Python produced zero rows it also produces no file — handle that. + let py_exists = pytmp.exists(); + let rs_exists = rstmp.exists(); + if !py_exists && !rs_exists { + return; + } + + let py = std::fs::read_to_string(&pytmp).unwrap_or_default(); + let rs = std::fs::read_to_string(&rstmp).unwrap_or_default(); + let py = parse_tsv(&py); + let rs = parse_tsv(&rs); + + assert_eq!( + py.headers, rs.headers, + "header mismatch for query: {}\n python: {:?}\n rust: {:?}", + query, py.headers, rs.headers + ); + assert_eq!( + py.rows.len(), + rs.rows.len(), + "row count mismatch for query: {}\n python: {}\n rust: {}", + query, + py.rows.len(), + rs.rows.len() + ); + + // Python TSV rows are written in dataframe order (scan-sorted via + // groupby). Rust uses BTreeMap on scan which is also scan-sorted. + // Still, match on `scan` when present to be safe. + let (py_rows, rs_rows): (Vec<_>, Vec<_>) = if py.headers.iter().any(|h| h == "scan") { + let mut py = py.rows.clone(); + let mut rs = rs.rows.clone(); + let sort_key = |r: &HashMap| { + r.get("scan").and_then(|s| s.parse::().ok()).unwrap_or(0) + }; + py.sort_by_key(sort_key); + rs.sort_by_key(sort_key); + (py, rs) + } else { + (py.rows.clone(), rs.rows.clone()) + }; + + let mut failures = Vec::new(); + for (i, (r, p)) in rs_rows.iter().zip(py_rows.iter()).enumerate() { + let diffs = diff_row(r, p); + if !diffs.is_empty() { + failures.push(format!("row {}: {:?}", i, diffs)); + } + } + assert!( + failures.is_empty(), + "row diffs for query {:?}:\n {}", + query, + failures.join("\n ") + ); +} + +fn md5sum(bytes: &[u8]) -> u128 { + // Quick deterministic hash for temp filenames; strength doesn't matter. + let mut h: u128 = 0xcbf29ce484222325; + for &b in bytes { + h = h.wrapping_mul(0x100000001b3).wrapping_add(b as u128); + } + h +} + +// Hit the common shapes: scan-filtering, intensity qualifiers, +// EXCLUDED, FILTER, and each function variant. Keep file choices +// small so this test finishes fast. +static CASES: &[(&str, &str)] = &[ + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEMZ=0.1"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE POLARITY=Positive"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE SCANMIN=20 AND SCANMAX=30"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE RTMIN=0.1 AND RTMAX=0.2"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE CHARGE=1"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5:EXCLUDED"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2NL=18.0:TOLERANCEMZ=0.05"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scannum(MS2DATA) WHERE MS2PREC=226.18:TOLERANCEMZ=0.5"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=formula(C10)"), +]; + +#[test] +fn cli_parity_vs_python() { + if std::env::var("PYTHON_PARITY").ok().as_deref() != Some("1") { + eprintln!("skipping: set PYTHON_PARITY=1 to run"); + return; + } + if !python_massql_available() { + panic!("PYTHON_PARITY=1 but python3/massql not available"); + } + + for (mzml, query) in CASES { + eprintln!("[case] {} :: {}", mzml, query); + run_case(mzml, query); + } +} diff --git a/rust/massql-cli/tests/extract_parity.rs b/rust/massql-cli/tests/extract_parity.rs new file mode 100644 index 0000000..d5c7a7a --- /dev/null +++ b/rust/massql-cli/tests/extract_parity.rs @@ -0,0 +1,195 @@ +//! Parity test for `--extract-json` — spawn both CLIs and diff the +//! extracted-spectrum JSON output structurally. +//! +//! We don't diff the whole file byte-for-byte because numeric columns +//! (intensity sums in `query_results`, precursor m/z formatting) round +//! slightly differently between Rust's f64 summation and Python's +//! pandas f32 sum. Instead we check: +//! * same number of JSON lines +//! * each line has the same keys, in the same order +//! * the `peaks` arrays are equal (raw peaks have no summation) +//! * `scan` and `mslevel` match exactly +//! +//! Skipped unless `PYTHON_PARITY=1` is in the environment — same as +//! the base CLI parity test. + +use std::collections::HashMap; +use std::path::PathBuf; +use std::process::Command; + +fn repo_root() -> PathBuf { + PathBuf::from(env!("CARGO_MANIFEST_DIR")) + .parent() + .unwrap() + .parent() + .unwrap() + .to_path_buf() +} + +fn rust_cli() -> PathBuf { + PathBuf::from(env!("CARGO_BIN_EXE_massql")) +} + +fn python_available() -> bool { + Command::new("python3") + .args(["-c", "import massql.msql_cmd"]) + .status() + .map(|s| s.success()) + .unwrap_or(false) +} + +fn parse_lines(path: &std::path::Path) -> Vec { + let text = match std::fs::read_to_string(path) { + Ok(t) => t, + Err(_) => return Vec::new(), + }; + text.lines() + .filter(|l| !l.trim().is_empty()) + .map(|l| serde_json::from_str(l).unwrap_or(serde_json::Value::Null)) + .collect() +} + +fn run_case(mzml_rel: &str, query: &str) { + let root = repo_root(); + let mzml = root.join(mzml_rel); + + let tag = format!("{:x}", md5sum(query.as_bytes())); + let py_json = std::env::temp_dir().join(format!("massql_py_ex_{}.json", tag)); + let py_tsv = std::env::temp_dir().join(format!("massql_py_ex_{}.tsv", tag)); + let rs_json = std::env::temp_dir().join(format!("massql_rs_ex_{}.json", tag)); + let rs_tsv = std::env::temp_dir().join(format!("massql_rs_ex_{}.tsv", tag)); + for p in [&py_json, &py_tsv, &rs_json, &rs_tsv] { + let _ = std::fs::remove_file(p); + } + + let py = Command::new("python3") + .arg("-m") + .arg("massql.msql_cmd") + .arg(&mzml) + .arg(query) + .arg("--output_file") + .arg(&py_tsv) + .arg("--extract_json") + .arg(&py_json) + .current_dir(&root) + .output() + .expect("spawn python"); + if !py.status.success() { + panic!( + "python failed on {}: {}", + query, + String::from_utf8_lossy(&py.stderr) + ); + } + + let rs = Command::new(rust_cli()) + .arg(&mzml) + .arg(query) + .arg("--output-file") + .arg(&rs_tsv) + .arg("--extract-json") + .arg(&rs_json) + .current_dir(&root) + .output() + .expect("spawn rust"); + assert!( + rs.status.success(), + "rust failed: {}", + String::from_utf8_lossy(&rs.stderr) + ); + + let py_lines = parse_lines(&py_json); + let rs_lines = parse_lines(&rs_json); + + assert_eq!( + py_lines.len(), + rs_lines.len(), + "spectrum-count mismatch for {}", + query + ); + + // Match each pair by `scan` so row ordering doesn't matter. + let by_scan_rs: HashMap = rs_lines + .iter() + .map(|s| (s["scan"].as_str().unwrap_or("").to_string(), s)) + .collect(); + + for py_line in &py_lines { + let scan = py_line["scan"].as_str().unwrap_or("").to_string(); + let rs_line = by_scan_rs + .get(&scan) + .unwrap_or_else(|| panic!("Rust missing extracted scan {}", scan)); + + // Top-level key order. + let py_keys: Vec<&String> = py_line.as_object().unwrap().keys().collect(); + let rs_keys: Vec<&String> = rs_line.as_object().unwrap().keys().collect(); + assert_eq!(py_keys, rs_keys, "top-level key order differs for scan {}", scan); + + // Peaks must be bit-identical — raw values, no summation. + assert_eq!(py_line["peaks"], rs_line["peaks"], "peaks differ for scan {}", scan); + + // mslevel + precursor_mz must match exactly. + assert_eq!(py_line["mslevel"], rs_line["mslevel"], "mslevel scan {}", scan); + if let Some(py_pm) = py_line.get("precursor_mz") { + let rs_pm = &rs_line["precursor_mz"]; + assert!( + py_pm == rs_pm, + "precursor_mz differs for scan {}: py={} rs={}", + scan, + py_pm, + rs_pm + ); + } + + // query_results key order. + if let (Some(py_qr), Some(rs_qr)) = ( + py_line["query_results"].as_array(), + rs_line["query_results"].as_array(), + ) { + assert_eq!( + py_qr.len(), + rs_qr.len(), + "query_results count differs for scan {}", + scan + ); + if !py_qr.is_empty() { + let py_qk: Vec<&String> = py_qr[0].as_object().unwrap().keys().collect(); + let rs_qk: Vec<&String> = rs_qr[0].as_object().unwrap().keys().collect(); + assert_eq!(py_qk, rs_qk, "query_results key order scan {}", scan); + } + } + } +} + +fn md5sum(bytes: &[u8]) -> u128 { + let mut h: u128 = 0xcbf29ce484222325; + for &b in bytes { + h = h.wrapping_mul(0x100000001b3).wrapping_add(b as u128); + } + h +} + +#[test] +fn extract_parity_vs_python() { + if std::env::var("PYTHON_PARITY").ok().as_deref() != Some("1") { + eprintln!("skipping: set PYTHON_PARITY=1 to run"); + return; + } + if !python_available() { + panic!("PYTHON_PARITY=1 but python3/massql not available"); + } + + let cases: &[(&str, &str)] = &[ + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEMZ=0.1"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=X AND MS2PROD=2.0*(X - formula(Fe))"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5:EXCLUDED"), + ]; + + for (mzml, query) in cases { + eprintln!("[extract] {} :: {}", mzml, query); + run_case(mzml, query); + } +} diff --git a/rust/massql-engine/Cargo.toml b/rust/massql-engine/Cargo.toml new file mode 100644 index 0000000..f2e96fa --- /dev/null +++ b/rust/massql-engine/Cargo.toml @@ -0,0 +1,15 @@ +[package] +name = "massql-engine" +version.workspace = true +edition.workspace = true +license.workspace = true +description = "Query execution engine for the Rust massql port" + +[dependencies] +massql-parser = { path = "../massql-parser" } +massql-loader = { path = "../massql-loader" } +serde_json = "1" +thiserror = "1" + +[dev-dependencies] +serde = { version = "1", features = ["derive"] } diff --git a/rust/massql-engine/src/expr.rs b/rust/massql-engine/src/expr.rs new file mode 100644 index 0000000..5a345b9 --- /dev/null +++ b/rust/massql-engine/src/expr.rs @@ -0,0 +1,347 @@ +//! Tiny arithmetic-expression evaluator used by the variable pipeline. +//! +//! The parser emits expression strings (like `"X-2.0"`, `"Y*0.66"`, +//! `"Y*(0.0608+(2e-06*X))"`) whenever a numeric expression contains a +//! variable, then formats floats with Python's `str(float)` rules. +//! The engine's variable pipeline substitutes concrete values for `X` +//! and / or `Y` and evaluates the result. +//! +//! Grammar (recursive descent over a whitespace-stripped input): +//! +//! ```text +//! expr = term (('+'|'-') term)* +//! term = factor (('*'|'/') factor)* +//! factor = '(' expr ')' | number | identifier +//! number = floating-point literal +//! ``` +//! +//! The full MassQL parser handles more (formula(...) etc.), but by +//! the time we're evaluating a string at engine time those have +//! already been resolved to floats during parse. What's left is +//! just plain arithmetic with zero or more variables. + +use std::collections::HashMap; + +#[derive(Debug)] +pub enum EvalError { + Parse(String), + UndefinedVariable(String), +} + +impl std::fmt::Display for EvalError { + fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result { + match self { + EvalError::Parse(s) => write!(f, "expression parse error: {}", s), + EvalError::UndefinedVariable(v) => write!(f, "undefined variable {}", v), + } + } +} +impl std::error::Error for EvalError {} + +pub type Env = HashMap; + +/// Parse and evaluate an arithmetic expression in one step. +pub fn eval(input: &str, env: &Env) -> Result { + let mut p = Parser::new(input); + let v = p.parse_expr(env)?; + p.expect_end()?; + Ok(v) +} + +/// Substitute into a value-string. If the string parses as a pure +/// expression, we evaluate it. If evaluation needs an unbound variable +/// (common when substituting just `X`, leaving `Y` free), we return +/// the original string untouched — matching Python's behavior, which +/// leaves `Y*0.66` as-is until the INTENSITYMATCH reference fires. +pub fn substitute(input: &str, env: &Env) -> String { + match eval(input, env) { + Ok(v) => massql_parser::py_float::py_repr_f64(v), + Err(EvalError::UndefinedVariable(_)) => { + // Try to partially substitute by re-serializing the AST + // with the known variables replaced. + partial_substitute(input, env).unwrap_or_else(|_| input.to_string()) + } + Err(EvalError::Parse(_)) => input.to_string(), + } +} + +/// Re-emit the expression as a string with the supplied variables +/// bound to their values (numbers) and unknown variables left alone. +/// Used when we can substitute `X` but `Y` is still free. +pub fn partial_substitute(input: &str, env: &Env) -> Result { + let mut p = Parser::new(input); + let ast = p.parse_ast()?; + p.expect_end()?; + Ok(emit(&ast, env)) +} + +// ==================== AST + recursive descent ==================== + +#[derive(Debug, Clone)] +enum Ast { + Num(f64), + Var(String), + Bin(char, Box, Box), + /// Parenthesized subexpression — tracked separately so we can + /// round-trip it back to a string with grouping preserved. + Paren(Box), +} + +struct Parser<'a> { + src: &'a str, + bytes: &'a [u8], + pos: usize, +} + +impl<'a> Parser<'a> { + fn new(s: &'a str) -> Self { + Parser { src: s, bytes: s.as_bytes(), pos: 0 } + } + + fn skip_ws(&mut self) { + while self.pos < self.bytes.len() && self.bytes[self.pos].is_ascii_whitespace() { + self.pos += 1; + } + } + + fn consume(&mut self, expected: u8) -> bool { + self.skip_ws(); + if self.bytes.get(self.pos) == Some(&expected) { + self.pos += 1; + true + } else { + false + } + } + + fn expect_end(&mut self) -> Result<(), EvalError> { + self.skip_ws(); + if self.pos < self.bytes.len() { + Err(EvalError::Parse(format!( + "trailing input at {}: {:?}", + self.pos, + &self.src[self.pos..] + ))) + } else { + Ok(()) + } + } + + // -------- evaluating parse (early exit to a single f64) -------- + + fn parse_expr(&mut self, env: &Env) -> Result { + let mut acc = self.parse_term(env)?; + loop { + self.skip_ws(); + match self.bytes.get(self.pos).copied() { + Some(b'+') => { + self.pos += 1; + acc += self.parse_term(env)?; + } + Some(b'-') => { + self.pos += 1; + acc -= self.parse_term(env)?; + } + _ => return Ok(acc), + } + } + } + + fn parse_term(&mut self, env: &Env) -> Result { + let mut acc = self.parse_factor(env)?; + loop { + self.skip_ws(); + match self.bytes.get(self.pos).copied() { + Some(b'*') => { + self.pos += 1; + acc *= self.parse_factor(env)?; + } + Some(b'/') => { + self.pos += 1; + acc /= self.parse_factor(env)?; + } + _ => return Ok(acc), + } + } + } + + fn parse_factor(&mut self, env: &Env) -> Result { + self.skip_ws(); + match self.bytes.get(self.pos).copied() { + Some(b'(') => { + self.pos += 1; + let v = self.parse_expr(env)?; + if !self.consume(b')') { + return Err(EvalError::Parse("missing `)`".into())); + } + Ok(v) + } + Some(b'-') => { + self.pos += 1; + Ok(-self.parse_factor(env)?) + } + Some(b'+') => { + self.pos += 1; + self.parse_factor(env) + } + Some(c) if c.is_ascii_alphabetic() => { + let name = self.read_ident(); + env.get(&name) + .copied() + .ok_or_else(|| EvalError::UndefinedVariable(name)) + } + Some(c) if c.is_ascii_digit() || c == b'.' => self.read_number(), + Some(c) => Err(EvalError::Parse(format!("unexpected char {:?}", c as char))), + None => Err(EvalError::Parse("unexpected end".into())), + } + } + + fn read_ident(&mut self) -> String { + let start = self.pos; + while self.pos < self.bytes.len() + && (self.bytes[self.pos].is_ascii_alphanumeric() || self.bytes[self.pos] == b'_') + { + self.pos += 1; + } + self.src[start..self.pos].to_string() + } + + fn read_number(&mut self) -> Result { + let start = self.pos; + // Mantissa + while self.pos < self.bytes.len() + && (self.bytes[self.pos].is_ascii_digit() || self.bytes[self.pos] == b'.') + { + self.pos += 1; + } + // Exponent + if self.pos < self.bytes.len() && (self.bytes[self.pos] == b'e' || self.bytes[self.pos] == b'E') { + self.pos += 1; + if self.pos < self.bytes.len() && (self.bytes[self.pos] == b'+' || self.bytes[self.pos] == b'-') { + self.pos += 1; + } + while self.pos < self.bytes.len() && self.bytes[self.pos].is_ascii_digit() { + self.pos += 1; + } + } + self.src[start..self.pos] + .parse::() + .map_err(|e| EvalError::Parse(format!("bad number {:?}: {}", &self.src[start..self.pos], e))) + } + + // -------- AST parse (used for partial substitution) -------- + + fn parse_ast(&mut self) -> Result { + let mut lhs = self.parse_term_ast()?; + loop { + self.skip_ws(); + let op = match self.bytes.get(self.pos).copied() { + Some(b'+') => '+', + Some(b'-') => '-', + _ => return Ok(lhs), + }; + self.pos += 1; + let rhs = self.parse_term_ast()?; + lhs = Ast::Bin(op, Box::new(lhs), Box::new(rhs)); + } + } + + fn parse_term_ast(&mut self) -> Result { + let mut lhs = self.parse_factor_ast()?; + loop { + self.skip_ws(); + let op = match self.bytes.get(self.pos).copied() { + Some(b'*') => '*', + Some(b'/') => '/', + _ => return Ok(lhs), + }; + self.pos += 1; + let rhs = self.parse_factor_ast()?; + lhs = Ast::Bin(op, Box::new(lhs), Box::new(rhs)); + } + } + + fn parse_factor_ast(&mut self) -> Result { + self.skip_ws(); + match self.bytes.get(self.pos).copied() { + Some(b'(') => { + self.pos += 1; + let inner = self.parse_ast()?; + if !self.consume(b')') { + return Err(EvalError::Parse("missing `)`".into())); + } + Ok(Ast::Paren(Box::new(inner))) + } + Some(b'-') => { + self.pos += 1; + // Encode unary minus as `0 - x`. Round-trip-safe for + // our output format. + Ok(Ast::Bin('-', Box::new(Ast::Num(0.0)), Box::new(self.parse_factor_ast()?))) + } + Some(b'+') => { + self.pos += 1; + self.parse_factor_ast() + } + Some(c) if c.is_ascii_alphabetic() => { + let name = self.read_ident(); + Ok(Ast::Var(name)) + } + Some(c) if c.is_ascii_digit() || c == b'.' => { + let n = self.read_number()?; + Ok(Ast::Num(n)) + } + Some(c) => Err(EvalError::Parse(format!("unexpected char {:?}", c as char))), + None => Err(EvalError::Parse("unexpected end".into())), + } + } +} + +fn emit(ast: &Ast, env: &Env) -> String { + match ast { + Ast::Num(n) => massql_parser::py_float::py_repr_f64(*n), + Ast::Var(name) => match env.get(name) { + Some(v) => massql_parser::py_float::py_repr_f64(*v), + None => name.clone(), + }, + Ast::Bin(op, l, r) => format!("{}{}{}", emit(l, env), op, emit(r, env)), + Ast::Paren(inner) => format!("({})", emit(inner, env)), + } +} + +#[cfg(test)] +mod tests { + use super::*; + + fn env_x(x: f64) -> Env { + let mut m = Env::new(); + m.insert("X".into(), x); + m + } + + #[test] + fn basic_arithmetic() { + let e = Env::new(); + assert_eq!(eval("1+2", &e).unwrap(), 3.0); + assert_eq!(eval("1 + 2 * 3", &e).unwrap(), 7.0); + assert_eq!(eval("(1 + 2) * 3", &e).unwrap(), 9.0); + assert_eq!(eval("10 / 2 - 1", &e).unwrap(), 4.0); + } + + #[test] + fn variable_substitution() { + let e = env_x(100.0); + assert_eq!(eval("X", &e).unwrap(), 100.0); + assert_eq!(eval("X-2.0", &e).unwrap(), 98.0); + assert_eq!(eval("X+164.9", &e).unwrap(), 264.9); + assert_eq!(eval("2.0*(X - 55.9349375)", &e).unwrap(), 88.130125); + } + + #[test] + fn partial_substitution_keeps_y() { + let e = env_x(100.0); + // Y is undefined but X=100; should render back as "Y*0.66". + assert_eq!(substitute("Y*0.66", &e), "Y*0.66"); + // With X present, substitute it in. + assert_eq!(substitute("Y*(0.0608+(2e-06*X))", &e), "Y*(0.0608+(2e-06*100.0))"); + } +} diff --git a/rust/massql-engine/src/filters.rs b/rust/massql-engine/src/filters.rs new file mode 100644 index 0000000..83b10f8 --- /dev/null +++ b/rust/massql-engine/src/filters.rs @@ -0,0 +1,455 @@ +//! Per-condition peak filters. Each function narrows the +//! [`crate::Filtered`] state in place; the semantics mirror the +//! equivalent functions in `msql_engine_filters.py`. + +use std::collections::{BTreeMap, BTreeSet}; + +use massql_loader::{Ms1Peak, Ms2Peak}; +use serde_json::Value; + +use crate::{ + exclusion_flag, expr, mz_tolerance, qualifier, restrict_to_ms1_scans, restrict_to_ms2_scans, + with_register, EngineError, Filtered, IntensityPredicate, +}; + +fn numeric_values(cond: &Value) -> Result, EngineError> { + let arr = cond + .get("value") + .and_then(|v| v.as_array()) + .ok_or_else(|| EngineError::Semantic("condition missing value array".into()))?; + arr.iter() + .map(|v| { + v.as_f64().ok_or_else(|| { + EngineError::Semantic(format!( + "variable / string values not yet supported in the Rust engine: {}", + v + )) + }) + }) + .collect() +} + +/// For filters that accept a MASSDEFECT qualifier, return `(min, max)` +/// in 0..1, defaulting to the full range when absent. +fn massdefect_window(q: Option<&Value>) -> (f64, f64) { + match q.and_then(|v| v.get("qualifiermassdefect")) { + Some(md) => { + let min = md.get("min").and_then(|v| v.as_f64()).unwrap_or(0.0); + let max = md.get("max").and_then(|v| v.as_f64()).unwrap_or(1.0); + (min, max) + } + None => (0.0, 1.0), + } +} + +fn has_massdefect(q: Option<&Value>) -> bool { + let (min, max) = massdefect_window(q); + min > 0.0 || max < 1.0 +} + +/// Peak mass defect = `mz - floor(mz)` (`mz - mz.astype(int)` in Python). +#[inline] +fn mz_defect(mz: f64) -> f64 { + mz - mz.floor() +} + +/// `CARDINALITY=range(min=A, max=B)` / `MATCHCOUNT=range(min=A, max=B)` +/// — constrains *how many of the OR'd target m/z values* must match +/// per scan. Returns `(min, max)` with defaults `(1, usize::MAX)` so +/// the gate is a no-op when absent (= "at least one", which is the +/// normal OR semantics). +fn cardinality_range(q: Option<&Value>) -> (usize, usize) { + match q.and_then(|v| v.get("qualifiercardinality")) { + Some(c) => { + let min = c.get("min").and_then(|v| v.as_f64()).unwrap_or(1.0) as usize; + let max = c + .get("max") + .and_then(|v| v.as_f64()) + .map(|v| v as usize) + .unwrap_or(usize::MAX); + (min.max(1), max) + } + None => (1, usize::MAX), + } +} + +/// Shared helper that takes the per-scan set of matched target +/// indices and reduces it to the scans passing cardinality + exclusion. +fn finalize_scans( + scan_targets: BTreeMap>, + original_scans: impl FnOnce() -> BTreeSet, + q: Option<&Value>, +) -> BTreeSet { + let (card_min, card_max) = cardinality_range(q); + let mut matched: BTreeSet = scan_targets + .into_iter() + .filter(|(_, targets)| targets.len() >= card_min && targets.len() <= card_max) + .map(|(scan, _)| scan) + .collect(); + + if exclusion_flag(q) { + matched = original_scans().difference(&matched).copied().collect(); + } + matched +} + +// ==================== INTENSITYMATCH register ==================== + +/// If this condition sets a reference (`INTENSITYMATCHREFERENCE`), +/// record per-scan intensity sums into the global register. `sums` +/// is the per-scan sum of filtered-peak intensities produced by this +/// condition's match. +fn maybe_set_register(cond: &Value, sums: &BTreeMap) { + let Some(q) = cond.get("qualifiers") else { return }; + if q.get("qualifierintensityreference").is_none() { + return; + } + let Some(variable) = q + .get("qualifierintensitymatch") + .and_then(|m| m.get("value")) + .and_then(|v| v.as_str()) + else { + return; + }; + with_register(|r| { + for (&scan, &sum) in sums { + r.map.insert((scan, variable.to_string()), sum); + } + }); +} + +/// If this condition has an INTENSITYMATCH + INTENSITYMATCHPERCENT, +/// narrow `scans_sums` to only those scans whose summed intensity +/// lies within (evaluated - tol, evaluated + tol) where `evaluated` +/// is the match expression (`Y*0.66`, etc.) evaluated with Y bound to +/// the register value. +/// +/// Mirrors `_filter_intensitymatch` in `msql_engine_filters.py`, +/// including the quirk that Python looks up the register under the +/// *first character* of the match expression rather than the full +/// string. +fn maybe_match_register(cond: &Value, sums: &mut BTreeMap) { + let Some(q) = cond.get("qualifiers") else { return }; + let (Some(match_expr), Some(tol_pct)) = ( + q.get("qualifierintensitymatch") + .and_then(|m| m.get("value")) + .and_then(|v| v.as_str()) + .map(str::to_string), + q.get("qualifierintensitytolpercent") + .and_then(|t| t.get("value")) + .and_then(|v| v.as_f64()), + ) else { + return; + }; + // Python's convention: variable name is the first char of the + // match expression (e.g. `"Y"` from `"Y*0.66"`). + let variable = match match_expr.chars().next() { + Some(c) => c.to_string(), + None => return, + }; + + let keep: BTreeSet = sums + .iter() + .filter_map(|(&scan, &sum)| { + let register_value = with_register(|r| r.map.get(&(scan, variable.clone())).copied())?; + let mut env = std::collections::HashMap::new(); + env.insert(variable.clone(), register_value); + let evaluated = match expr::eval(&match_expr, &env) { + Ok(v) => v, + Err(_) => return None, + }; + let tol = (tol_pct / 100.0) * evaluated; + let min = evaluated - tol; + let max = evaluated + tol; + if sum > min && sum < max { + Some(scan) + } else { + None + } + }) + .collect(); + sums.retain(|s, _| keep.contains(s)); +} + +/// Returns `(mz_min, mz_max)` — the Python filter uses strict `>` / +/// `<`, so we keep the same open-interval convention. +fn mz_window(q: Option<&Value>, mz: f64) -> (f64, f64) { + let tol = mz_tolerance(q, mz); + (mz - tol, mz + tol) +} + +// ==================== MS2PROD ==================== + +pub fn apply_ms2prod(cond: &Value, state: &mut Filtered) -> Result<(), EngineError> { + if state.ms2.is_empty() { + return Ok(()); + } + let q = qualifier(cond); + let intensity = IntensityPredicate::from_qualifier(q); + let values = numeric_values(cond)?; + let (md_min, md_max) = massdefect_window(q); + let md_gate = has_massdefect(q); + + // OR-list: record which target indices each scan matched + the + // per-scan summed intensity of matching peaks (the latter feeds + // the INTENSITYMATCH register machinery). + let mut scan_targets: BTreeMap> = BTreeMap::new(); + let mut scan_sums: BTreeMap = BTreeMap::new(); + for (idx, target) in values.iter().enumerate() { + let (lo, hi) = mz_window(q, *target); + for p in &state.ms2 { + if p.mz > lo + && p.mz < hi + && intensity.matches(p.i, p.i_norm, p.i_tic_norm) + { + if md_gate { + let d = mz_defect(p.mz); + if d <= md_min || d >= md_max { + continue; + } + } + scan_targets.entry(p.scan).or_default().insert(idx); + *scan_sums.entry(p.scan).or_insert(0.0) += p.i as f64; + } + } + } + + // INTENSITYMATCH: possibly set the register (reference condition) + // and possibly filter by it (matching condition). Order matches + // Python's `_set_intensity_register` then `_filter_intensitymatch`. + maybe_set_register(cond, &scan_sums); + maybe_match_register(cond, &mut scan_sums); + scan_targets.retain(|s, _| scan_sums.contains_key(s)); + + let matched_scans = finalize_scans( + scan_targets, + || state.ms2.iter().map(|p| p.scan).collect(), + q, + ); + + if matched_scans.is_empty() { + state.ms1.clear(); + state.ms2.clear(); + return Ok(()); + } + restrict_to_ms2_scans(state, &matched_scans); + Ok(()) +} + +// ==================== MS2PREC ==================== + +pub fn apply_ms2prec(cond: &Value, state: &mut Filtered) -> Result<(), EngineError> { + if state.ms2.is_empty() { + return Ok(()); + } + let q = qualifier(cond); + let values = numeric_values(cond)?; + let (md_min, md_max) = massdefect_window(q); + let md_gate = has_massdefect(q); + + let mut scan_targets: BTreeMap> = BTreeMap::new(); + let mut scan_sums: BTreeMap = BTreeMap::new(); + for (idx, target) in values.iter().enumerate() { + let (lo, hi) = mz_window(q, *target); + for p in &state.ms2 { + if p.precmz > lo && p.precmz < hi { + if md_gate { + let d = mz_defect(p.precmz); + if d <= md_min || d >= md_max { + continue; + } + } + scan_targets.entry(p.scan).or_default().insert(idx); + *scan_sums.entry(p.scan).or_insert(0.0) += p.i as f64; + } + } + } + + maybe_set_register(cond, &scan_sums); + maybe_match_register(cond, &mut scan_sums); + scan_targets.retain(|s, _| scan_sums.contains_key(s)); + + let matched_scans = finalize_scans( + scan_targets, + || state.ms2.iter().map(|p| p.scan).collect(), + q, + ); + + if matched_scans.is_empty() { + state.ms1.clear(); + state.ms2.clear(); + return Ok(()); + } + restrict_to_ms2_scans(state, &matched_scans); + Ok(()) +} + +// ==================== MS2NL (neutral loss) ==================== + +pub fn apply_ms2nl(cond: &Value, state: &mut Filtered) -> Result<(), EngineError> { + if state.ms2.is_empty() { + return Ok(()); + } + let q = qualifier(cond); + let intensity = IntensityPredicate::from_qualifier(q); + let values = numeric_values(cond)?; + let (md_min, md_max) = massdefect_window(q); + let md_gate = has_massdefect(q); + + let mut scan_targets: BTreeMap> = BTreeMap::new(); + let mut scan_sums: BTreeMap = BTreeMap::new(); + for (idx, target) in values.iter().enumerate() { + // NOTE: Python uses `_get_mz_tolerance(q, mz)` — same as prod; + // the tolerance is computed against the target NL, not the + // precursor. Keep that behavior. + let (lo, hi) = mz_window(q, *target); + for p in &state.ms2 { + let nl = p.precmz - p.mz; + if nl > lo + && nl < hi + && intensity.matches(p.i, p.i_norm, p.i_tic_norm) + { + if md_gate { + let d = mz_defect(nl); + if d <= md_min || d >= md_max { + continue; + } + } + scan_targets.entry(p.scan).or_default().insert(idx); + *scan_sums.entry(p.scan).or_insert(0.0) += p.i as f64; + } + } + } + + maybe_set_register(cond, &scan_sums); + maybe_match_register(cond, &mut scan_sums); + scan_targets.retain(|s, _| scan_sums.contains_key(s)); + + let matched_scans = finalize_scans( + scan_targets, + || state.ms2.iter().map(|p| p.scan).collect(), + q, + ); + + if matched_scans.is_empty() { + state.ms1.clear(); + state.ms2.clear(); + return Ok(()); + } + restrict_to_ms2_scans(state, &matched_scans); + Ok(()) +} + +// ==================== MS1MZ ==================== + +pub fn apply_ms1mz(cond: &Value, state: &mut Filtered) -> Result<(), EngineError> { + if state.ms1.is_empty() { + return Ok(()); + } + let q = qualifier(cond); + let intensity = IntensityPredicate::from_qualifier(q); + let values = numeric_values(cond)?; + let (md_min, md_max) = massdefect_window(q); + let md_gate = has_massdefect(q); + + let mut scan_targets: BTreeMap> = BTreeMap::new(); + let mut scan_sums: BTreeMap = BTreeMap::new(); + for (idx, target) in values.iter().enumerate() { + let (lo, hi) = mz_window(q, *target); + for p in &state.ms1 { + if p.mz > lo + && p.mz < hi + && intensity.matches(p.i, p.i_norm, p.i_tic_norm) + { + if md_gate { + let d = mz_defect(p.mz); + if d <= md_min || d >= md_max { + continue; + } + } + scan_targets.entry(p.scan).or_default().insert(idx); + *scan_sums.entry(p.scan).or_insert(0.0) += p.i as f64; + } + } + } + + maybe_set_register(cond, &scan_sums); + maybe_match_register(cond, &mut scan_sums); + scan_targets.retain(|s, _| scan_sums.contains_key(s)); + + let matched_scans = finalize_scans( + scan_targets, + || state.ms1.iter().map(|p| p.scan).collect(), + q, + ); + + if matched_scans.is_empty() { + state.ms1.clear(); + state.ms2.clear(); + return Ok(()); + } + restrict_to_ms1_scans(state, &matched_scans); + Ok(()) +} + +// ==================== FILTER clause ==================== +// +// In FILTER mode, we don't kick whole scans out — we just drop the +// peaks that don't match, leaving the surviving scans intact. + +pub fn filter_ms1mz(cond: &Value, state: &mut Filtered) -> Result<(), EngineError> { + if state.ms1.is_empty() { + return Ok(()); + } + let q = qualifier(cond); + let intensity = IntensityPredicate::from_qualifier(q); + let values = numeric_values(cond)?; + let (md_min, md_max) = massdefect_window(q); + let md_gate = has_massdefect(q); + if md_gate { + // Python's FILTER path adds an `mz_defect` column when the + // MASSDEFECT qualifier is present; flag the state so collation + // emits it. + state.mz_defect_column = true; + } + + state.ms1.retain(|p: &Ms1Peak| { + if !intensity.matches(p.i, p.i_norm, p.i_tic_norm) { + return false; + } + if md_gate { + let d = mz_defect(p.mz); + if d <= md_min || d >= md_max { + return false; + } + } + values.iter().any(|&target| { + let (lo, hi) = mz_window(q, target); + p.mz > lo && p.mz < hi + }) + }); + Ok(()) +} + +pub fn filter_ms2prod(cond: &Value, state: &mut Filtered) -> Result<(), EngineError> { + if state.ms2.is_empty() { + return Ok(()); + } + let q = qualifier(cond); + let intensity = IntensityPredicate::from_qualifier(q); + let values = numeric_values(cond)?; + if has_massdefect(q) { + state.mz_defect_column = true; + } + + state.ms2.retain(|p: &Ms2Peak| { + if !intensity.matches(p.i, p.i_norm, p.i_tic_norm) { + return false; + } + values.iter().any(|&target| { + let (lo, hi) = mz_window(q, target); + p.mz > lo && p.mz < hi + }) + }); + Ok(()) +} diff --git a/rust/massql-engine/src/lib.rs b/rust/massql-engine/src/lib.rs new file mode 100644 index 0000000..b570445 --- /dev/null +++ b/rust/massql-engine/src/lib.rs @@ -0,0 +1,471 @@ +//! MassQL query execution engine — Rust port of `msql_engine.py` + +//! `msql_engine_filters.py`. +//! +//! Scope of this first pass: +//! +//! * Single-query, non-variable WHERE / FILTER clauses. +//! * Conditions: MS2PROD, MS2PREC, MS2NL, MS1MZ, RTMIN/MAX, SCANMIN/MAX, +//! POLARITY, CHARGE. +//! * Qualifiers: TOLERANCEMZ, TOLERANCEPPM, INTENSITYPERCENT, +//! INTENSITYVALUE, INTENSITYTICPERCENT (all comparators), EXCLUDED. +//! * Query functions: `scaninfo`, `scansum`, `scannum`, `scanmz`, plus +//! the bare `MS1DATA`/`MS2DATA` pass-through. +//! +//! Not yet ported (all cleanly unreachable — the engine returns a +//! `Semantic` error if encountered): X/Y variable queries, +//! INTENSITYMATCH, MASSDEFECT, MOBILITY range, CARDINALITY, +//! OTHERSCAN. The CLI surfaces the error verbatim so missing support is +//! obvious in diff tests rather than silently dropped. + +use massql_loader::{Dataset, Ms1Peak, Ms2Peak}; +use massql_parser::parse_msql; +use serde_json::Value; +use std::cell::RefCell; +use std::collections::{BTreeMap, BTreeSet}; +use thiserror::Error; + +pub mod expr; +pub mod filters; +pub mod result; +pub mod variable; + +pub use result::{QueryResult, ResultRow}; + +#[derive(Debug, Error)] +pub enum EngineError { + #[error("parse: {0}")] + Parse(String), + #[error("semantic: {0}")] + Semantic(String), +} + +/// Top-level entry point. Parses `query`, runs it against `dataset`, +/// returns a row-oriented result ready for TSV serialization. +pub fn process_query(query: &str, dataset: &Dataset) -> Result { + let parsed = parse_msql(query).map_err(|e| EngineError::Parse(e.to_string()))?; + // The variable pipeline owns the whole dispatch when `X` / `Y` + // appear; otherwise we fall through to the concrete path below. + if let Some(result) = variable::run_if_variable(&parsed, dataset)? { + return Ok(result); + } + process_query_prepared(&parsed, dataset) +} + +/// Run a parsed (and, if needed, X-substituted) query against a dataset. +/// +/// Shared by the top-level entry point and the variable pipeline — +/// the latter substitutes X into the parse tree then calls back in +/// once per candidate. Kept on the public surface so +/// [`variable::run_if_variable`] can invoke it without going back +/// through the parser. +pub fn process_query_prepared(parsed: &Value, dataset: &Dataset) -> Result { + process_query_prepared_from(parsed, Filtered::from_dataset(dataset)) +} + +/// Same as [`process_query_prepared`] but starts from a pre-filtered +/// state. The variable pipeline uses this to hand every candidate +/// the already-narrowed ms1/ms2 peak set — matching Python's +/// `_executeconditions_query(..., ms1_input_df=narrowed, ...)`. It +/// avoids re-applying RT / polarity / scan-range filters N times +/// (once per X candidate), which was a big hit on long queries. +pub fn process_query_prepared_from( + parsed: &Value, + start: Filtered, +) -> Result { + let querytype = parsed + .get("querytype") + .ok_or_else(|| EngineError::Semantic("missing querytype".into()))?; + let conditions = parsed + .get("conditions") + .and_then(|v| v.as_array()) + .cloned() + .unwrap_or_default(); + + reset_register(); + let ordered = reorder_reference_first(&conditions); + let filtered = apply_conditions_to_state(&ordered, start)?; + result::collate(querytype, &filtered) +} + +fn reorder_reference_first(conditions: &[Value]) -> Vec { + let (refs, rest): (Vec<_>, Vec<_>) = conditions + .iter() + .cloned() + .partition(|c| { + c.get("qualifiers") + .and_then(|q| q.get("qualifierintensityreference")) + .is_some() + }); + refs.into_iter().chain(rest.into_iter()).collect() +} + +/// Expose the condition-application step for the variable pipeline's +/// pre-search (Python's `_executeconditions_query` on the +/// variable-free subset of conditions). +pub fn apply_conditions_raw(conditions: &[Value], dataset: &Dataset) -> Result { + apply_conditions(conditions, dataset) +} + +/// Carries the filtered peaks through the pipeline. We keep clones of +/// the input vectors — since `mz_tol` / `intensity` filters keep +/// narrowing monotonically, we always shrink, never need the originals +/// to recover (except for the MS1 filter path, which takes the +/// original MS1 for scan-linking — left as TODO). +#[derive(Debug, Clone, Default)] +pub struct Filtered { + pub ms1: Vec, + pub ms2: Vec, + /// Python's FILTER step adds an `mz_defect = mz - int(mz)` column + /// to its DataFrame whenever the MASSDEFECT qualifier fires; that + /// column then leaks into the CSV output. We don't actually store + /// per-peak defect — it's `mz - mz.floor()` at output time — but + /// we track whether the column should appear. + pub mz_defect_column: bool, +} + +impl Filtered { + fn from_dataset(ds: &Dataset) -> Self { + Self { + ms1: ds.ms1.clone(), + ms2: ds.ms2.clone(), + mz_defect_column: false, + } + } +} + +fn apply_conditions(conditions: &[Value], dataset: &Dataset) -> Result { + apply_conditions_to_state(conditions, Filtered::from_dataset(dataset)) +} + +fn apply_conditions_to_state( + conditions: &[Value], + mut state: Filtered, +) -> Result { + + // ----- Scan-level filters (RT, polarity, scan-number, charge) ----- + // + // Python applies these in one pass before peak-level filters, + // because they commute and there's no "intersect with previous" + // step — a row either satisfies the predicate or it doesn't. + for cond in conditions { + if cond["conditiontype"] != "where" { + continue; + } + let ctype = cond["type"].as_str().unwrap_or(""); + let value = &cond["value"]; + match ctype { + "rtmincondition" => { + let rt = value[0].as_f64().unwrap_or(0.0); + state.ms1.retain(|p| p.rt > rt); + state.ms2.retain(|p| p.rt > rt); + } + "rtmaxcondition" => { + let rt = value[0].as_f64().unwrap_or(0.0); + state.ms1.retain(|p| p.rt < rt); + state.ms2.retain(|p| p.rt < rt); + } + "scanmincondition" => { + let s = value[0].as_f64().unwrap_or(0.0) as u32; + state.ms1.retain(|p| p.scan >= s); + state.ms2.retain(|p| p.scan >= s); + } + "scanmaxcondition" => { + let s = value[0].as_f64().unwrap_or(0.0) as u32; + state.ms1.retain(|p| p.scan <= s); + state.ms2.retain(|p| p.scan <= s); + } + "polaritycondition" => { + let want = match value[0].as_str().unwrap_or("") { + "positivepolarity" => 1u8, + "negativepolarity" => 2u8, + _ => 0, + }; + state.ms1.retain(|p| p.polarity == want); + state.ms2.retain(|p| p.polarity == want); + } + "chargecondition" => { + let c = value[0].as_f64().unwrap_or(0.0) as i32; + state.ms2.retain(|p| p.charge == c); + // Link back to MS1 through ms1scan — matches Python. + let ms1scans: BTreeSet = state.ms2.iter().map(|p| p.ms1scan).collect(); + state.ms1.retain(|p| ms1scans.contains(&p.scan)); + } + "mobilitycondition" => { + // MOBILITY=range(min=N, max=M) — `min`/`max` may be + // string expressions (containing X) which we can't + // resolve without a variable pipeline; only literals + // are supported for now. + // + // Python's behavior when the ms2_df has no `mobility` + // column at all (which it doesn't when no spectrum + // carried ion mobility): the filter is a silent no-op. + // We match that by short-circuiting when every peak's + // mobility is None. + let any_mobility = state.ms2.iter().any(|p| p.mobility.is_some()); + if !any_mobility { + continue; + } + let min = cond + .get("min") + .and_then(|v| v.as_f64()) + .ok_or_else(|| EngineError::Semantic( + "MOBILITY min/max must be a literal number (variable expressions \ + not yet supported in the Rust engine)".into(), + ))?; + let max = cond + .get("max") + .and_then(|v| v.as_f64()) + .ok_or_else(|| EngineError::Semantic( + "MOBILITY min/max must be a literal number (variable expressions \ + not yet supported in the Rust engine)".into(), + ))?; + state + .ms2 + .retain(|p| matches!(p.mobility, Some(m) if m >= min && m <= max)); + // ms1 doesn't carry mobility in our loader. + } + _ => {} + } + } + + // ----- Peak-level WHERE conditions ----- + for cond in conditions { + if cond["conditiontype"] != "where" { + continue; + } + let ctype = cond["type"].as_str().unwrap_or(""); + match ctype { + "ms2productcondition" => { + filters::apply_ms2prod(cond, &mut state)?; + } + "ms2precursorcondition" => { + filters::apply_ms2prec(cond, &mut state)?; + } + "ms2neutrallosscondition" => { + filters::apply_ms2nl(cond, &mut state)?; + } + "ms1mzcondition" => { + filters::apply_ms1mz(cond, &mut state)?; + } + // Scan-level filters handled above. + "rtmincondition" | "rtmaxcondition" | "scanmincondition" | "scanmaxcondition" + | "polaritycondition" | "chargecondition" | "mobilitycondition" => continue, + "xcondition" => { + return Err(EngineError::Semantic( + "X variable queries are not yet supported in the Rust port".into(), + )); + } + other => { + return Err(EngineError::Semantic(format!( + "unhandled condition type: {}", + other + ))); + } + } + } + + // ----- FILTER clause (peak-level, not scan-level) ----- + for cond in conditions { + if cond["conditiontype"] != "filter" { + continue; + } + let ctype = cond["type"].as_str().unwrap_or(""); + match ctype { + "ms1mzcondition" => filters::filter_ms1mz(cond, &mut state)?, + "ms2productcondition" => filters::filter_ms2prod(cond, &mut state)?, + _ => { + return Err(EngineError::Semantic(format!( + "unhandled FILTER condition: {}", + ctype + ))); + } + } + } + + Ok(state) +} + +/// Helpers exposed for filter module. +pub(crate) fn qualifier(cond: &Value) -> Option<&Value> { + cond.get("qualifiers") +} + +/// Computes the m/z tolerance for a peak match, mirroring +/// `_get_mz_tolerance`: ppm wins over Da, default 0.1 Da. +pub(crate) fn mz_tolerance(q: Option<&Value>, mz: f64) -> f64 { + let q = match q { + Some(v) => v, + None => return 0.1, + }; + if let Some(ppm) = q.get("qualifierppmtolerance").and_then(|v| v["value"].as_f64()) { + return (ppm * mz / 1_000_000.0).abs(); + } + if let Some(da) = q.get("qualifiermztolerance").and_then(|v| v["value"].as_f64()) { + return da; + } + 0.1 +} + +/// Intensity filter, mirroring `_get_intensity_mask`: three columns +/// (i, i_norm, i_tic_norm) each gated by the matching qualifier, with +/// `>` as the default comparator. Returns a predicate closure so it +/// can be shared between MS1 and MS2 paths. +#[derive(Debug, Clone, Copy)] +pub(crate) struct IntensityPredicate { + pub i_thresh: f32, + pub i_cmp: Comparator, + pub i_norm_thresh: f32, + pub i_norm_cmp: Comparator, + pub i_tic_thresh: f32, + pub i_tic_cmp: Comparator, +} + +#[derive(Debug, Clone, Copy, PartialEq, Eq)] +pub(crate) enum Comparator { + Greater, + Less, + GreaterEqual, + Default, // bare ">0" fallback when no qualifier supplied +} + +impl IntensityPredicate { + pub fn from_qualifier(q: Option<&Value>) -> Self { + let mut me = IntensityPredicate { + i_thresh: 0.0, + i_cmp: Comparator::Default, + i_norm_thresh: 0.0, + i_norm_cmp: Comparator::Default, + i_tic_thresh: 0.0, + i_tic_cmp: Comparator::Default, + }; + let Some(q) = q else { return me }; + + for (key, field) in &[ + ("qualifierintensityvalue", "i"), + ("qualifierintensitypercent", "i_norm"), + ("qualifierintensityticpercent", "i_tic_norm"), + ] { + let Some(sub) = q.get(*key) else { continue }; + let scale = match *field { + "i" => 1.0_f32, + _ => 100.0_f32, // percent qualifiers are stored as 0..100 + }; + let mut val = sub["value"].as_f64().unwrap_or(0.0) as f32 / scale; + let comp = sub + .get("comparator") + .and_then(|v| v.as_str()) + .unwrap_or("greaterthan"); + + let cmp = match comp { + "greaterthan" => { + if scale > 1.0 { + // Python caps the percent threshold at 0.99 so + // `>100` queries aren't silently empty. + val = val.min(0.99); + } + Comparator::Greater + } + "lessthan" => Comparator::Less, + _ => Comparator::GreaterEqual, + }; + + match *field { + "i" => { + me.i_thresh = val; + me.i_cmp = cmp; + } + "i_norm" => { + me.i_norm_thresh = val; + me.i_norm_cmp = cmp; + } + "i_tic_norm" => { + me.i_tic_thresh = val; + me.i_tic_cmp = cmp; + } + _ => unreachable!(), + } + } + me + } + + pub fn matches(&self, i: f32, i_norm: f32, i_tic: f32) -> bool { + Self::check(i, self.i_thresh, self.i_cmp) + && Self::check(i_norm, self.i_norm_thresh, self.i_norm_cmp) + && Self::check(i_tic, self.i_tic_thresh, self.i_tic_cmp) + } + + fn check(val: f32, thresh: f32, cmp: Comparator) -> bool { + match cmp { + Comparator::Greater => val > thresh, + Comparator::Less => val < thresh, + Comparator::GreaterEqual => val >= thresh, + // Default path: `> 0`. + Comparator::Default => val > 0.0, + } + } +} + +/// EXCLUDED qualifier — invert the scan set for the condition. +pub(crate) fn exclusion_flag(q: Option<&Value>) -> bool { + q.and_then(|v| v.get("qualifierexcluded")).is_some() +} + +/// For a given filtered-peak set, restrict both `state.ms2` and +/// `state.ms1` so that only scans present in `filtered_ms2_scans` +/// survive (MS1 via the reverse `ms1scan` link). +pub(crate) fn restrict_to_ms2_scans(state: &mut Filtered, scans: &BTreeSet) { + state.ms2.retain(|p| scans.contains(&p.scan)); + let linked: BTreeSet = state.ms2.iter().map(|p| p.ms1scan).collect(); + state.ms1.retain(|p| linked.contains(&p.scan)); +} + +/// For the MS1 condition: once we have a set of surviving MS1 scans, +/// restrict both ms1 and ms2 accordingly (ms2 via `ms1scan`). +pub(crate) fn restrict_to_ms1_scans(state: &mut Filtered, scans: &BTreeSet) { + state.ms1.retain(|p| scans.contains(&p.scan)); + state.ms2.retain(|p| scans.contains(&p.ms1scan)); +} + +// Keep an import for consumers. +pub(crate) fn _scans_ms2(peaks: &[Ms2Peak]) -> BTreeSet { + peaks.iter().map(|p| p.scan).collect() +} + +pub(crate) fn _scans_ms1(peaks: &[Ms1Peak]) -> BTreeSet { + peaks.iter().map(|p| p.scan).collect() +} + +/// Per-scan intensity register for INTENSITYMATCH / REFERENCE +/// resolution. Keyed by the raw match-variable string (typically +/// `"Y"`) that appears as the reference condition's value. Values are +/// the per-scan sum of filtered-peak intensities from the reference +/// condition. +/// +/// Ported from the `register_dict` parameter passed around in +/// `msql_engine.py` + `msql_engine_filters.py`. We wrap it in +/// `RefCell` so filter functions can borrow it mutably without +/// threading a `&mut` through every call site. +#[derive(Debug, Default)] +pub(crate) struct IntensityRegister { + pub map: BTreeMap<(u32, String), f64>, +} + +impl IntensityRegister { + pub fn new() -> Self { + Self { map: BTreeMap::new() } + } +} + +thread_local! { + pub(crate) static REGISTER: RefCell = RefCell::new(IntensityRegister::new()); +} + +fn with_register(f: impl FnOnce(&mut IntensityRegister) -> T) -> T { + REGISTER.with(|r| f(&mut r.borrow_mut())) +} + +/// Reset the register at the start of each top-level query so state +/// doesn't leak between calls. +fn reset_register() { + REGISTER.with(|r| r.borrow_mut().map.clear()); +} diff --git a/rust/massql-engine/src/result.rs b/rust/massql-engine/src/result.rs new file mode 100644 index 0000000..103a7e4 --- /dev/null +++ b/rust/massql-engine/src/result.rs @@ -0,0 +1,428 @@ +//! Result collation — mirrors `_executecollate_query` in the Python +//! engine. Produces a [`QueryResult`] containing typed rows plus an +//! inventory of columns to emit (order-insensitive here; the CLI +//! sorts them alphabetically on write, matching Python). + +use std::collections::BTreeMap; + +use massql_loader::{Ms1Peak, Ms2Peak}; +use serde_json::Value; + +use crate::{EngineError, Filtered}; + +/// One row of engine output. Every column is represented; callers use +/// the `columns_present` field on [`QueryResult`] to know which are +/// populated and which should be omitted from TSV output. +#[derive(Debug, Clone, Default)] +pub struct ResultRow { + pub scan: Option, + pub ms1scan: Option, + pub rt: Option, + pub precmz: Option, + pub mz: Option, + pub charge: Option, + pub polarity: Option, + pub mslevel: Option, + pub i: Option, + pub i_norm: Option, + pub i_tic_norm: Option, + /// MS1-side intensity normalization, joined in for MS2 scaninfo + /// results (Python's `i_norm_ms1` column). + pub i_norm_ms1: Option, + pub mobility: Option, + /// The concrete X value used when running a variable query. + /// Python's CLI surfaces this as a `comment` column (plus + /// `mz_lower` / `mz_upper` = comment ± 10). + pub comment: Option, + /// Fractional part of `mz` — populated only when a FILTER clause + /// applied a MASSDEFECT qualifier (mirrors the pandas column leak + /// in `msql_engine_filters.py::ms1_filter`). + pub mz_defect: Option, +} + +#[derive(Debug, Clone, Default)] +pub struct QueryResult { + pub rows: Vec, + /// The Python pipeline emits only the columns that are populated. + /// We track this per-result so the CLI output matches pandas' + /// behavior (e.g. no `precmz` column for an MS1 query). + pub columns_present: ColumnSet, +} + +#[derive(Debug, Clone, Copy, Default, PartialEq, Eq)] +pub struct ColumnSet { + pub scan: bool, + pub ms1scan: bool, + pub rt: bool, + pub precmz: bool, + pub mz: bool, + pub charge: bool, + pub polarity: bool, + pub mslevel: bool, + pub i: bool, + pub i_norm: bool, + pub i_tic_norm: bool, + pub i_norm_ms1: bool, + pub mobility: bool, + pub comment: bool, + pub mz_defect: bool, +} + +/// Dispatch on query function + datatype. +pub fn collate(querytype: &Value, state: &Filtered) -> Result { + let function = querytype.get("function").and_then(|v| v.as_str()); + let datatype = querytype.get("datatype").and_then(|v| v.as_str()).unwrap_or(""); + + let mut out = match function { + None => pass_through(datatype, state), + Some("functionscaninfo") => scaninfo(datatype, state), + Some("functionscansum") => scansum(datatype, state), + Some("functionscannum") => scannum(datatype, state), + Some("functionscanmz") => scanmz(datatype, state), + Some(other) => Err(EngineError::Semantic(format!( + "unsupported query function: {}", + other + ))), + }?; + + // If the FILTER path touched MASSDEFECT, emit the `mz_defect` + // column that Python leaks from the filter step. Computed from + // whatever `mz` the collation preserved (scansum/pass-through). + if state.mz_defect_column { + out.columns_present.mz_defect = true; + for row in &mut out.rows { + if let Some(mz) = row.mz { + row.mz_defect = Some(mz - mz.floor()); + } + } + } + Ok(out) +} + +// --------------- No function: return raw filtered rows --------------- + +fn pass_through(datatype: &str, state: &Filtered) -> Result { + let (rows, cols) = match datatype { + "datams1data" => (state.ms1.iter().map(ms1_row).collect(), ms1_cols()), + "datams2data" => (state.ms2.iter().map(ms2_row).collect(), ms2_cols()), + _ => { + return Err(EngineError::Semantic(format!( + "unsupported datatype: {}", + datatype + ))); + } + }; + Ok(QueryResult { rows, columns_present: cols }) +} + +// --------------- scaninfo: one row per scan, aggregated --------------- + +fn scaninfo(datatype: &str, state: &Filtered) -> Result { + match datatype { + "datams1data" => Ok(scaninfo_ms1(state)), + "datams2data" => Ok(scaninfo_ms2(state)), + _ => Err(EngineError::Semantic(format!( + "unsupported datatype for scaninfo: {}", + datatype + ))), + } +} + +fn scaninfo_ms1(state: &Filtered) -> QueryResult { + // Python: groupby("scan"), first() for scan+rt, sum() for i, + // max() for i_norm, mslevel=1. + let mut bucket: BTreeMap = BTreeMap::new(); + // (rt_of_first, i_sum, i_norm_max) + for p in &state.ms1 { + let entry = bucket.entry(p.scan).or_insert((p.rt, 0.0, 0.0)); + entry.1 += p.i as f64; + entry.2 = entry.2.max(p.i_norm as f64); + } + let rows: Vec = bucket + .into_iter() + .map(|(scan, (rt, i_sum, i_norm_max))| ResultRow { + scan: Some(scan), + rt: Some(rt), + mslevel: Some(1), + i: Some(i_sum), + i_norm: Some(i_norm_max), + ..Default::default() + }) + .collect(); + + QueryResult { + rows, + columns_present: ColumnSet { + scan: true, + rt: true, + mslevel: true, + i: true, + i_norm: true, + ..Default::default() + }, + } +} + +fn scaninfo_ms2(state: &Filtered) -> QueryResult { + // Aggregate MS2 by scan. + #[derive(Default)] + struct Agg { + rt: f64, + precmz: f64, + ms1scan: u32, + charge: i32, + i_sum: f64, + i_norm_max: f64, + mobility: Option, + seen: bool, + } + let mut bucket: BTreeMap = BTreeMap::new(); + for p in &state.ms2 { + let entry = bucket.entry(p.scan).or_default(); + if !entry.seen { + entry.rt = p.rt; + entry.precmz = p.precmz; + entry.ms1scan = p.ms1scan; + entry.charge = p.charge; + entry.mobility = p.mobility; + entry.seen = true; + } + entry.i_sum += p.i as f64; + entry.i_norm_max = entry.i_norm_max.max(p.i_norm as f64); + } + + // i_norm_ms1: for each scan's ms1scan, take the max i_norm over + // that MS1 scan (from the *filtered* MS1 — matches Python's + // `ms1_df.groupby("scan").max()`). + let mut ms1_norm: BTreeMap = BTreeMap::new(); + for p in &state.ms1 { + let entry = ms1_norm.entry(p.scan).or_insert(0.0); + if (p.i_norm as f64) > *entry { + *entry = p.i_norm as f64; + } + } + + let has_mobility = state.ms2.iter().any(|p| p.mobility.is_some()); + + let rows: Vec = bucket + .into_iter() + .map(|(scan, a)| ResultRow { + scan: Some(scan), + rt: Some(a.rt), + precmz: Some(a.precmz), + ms1scan: Some(a.ms1scan), + charge: Some(a.charge), + mslevel: Some(2), + i: Some(a.i_sum), + i_norm: Some(a.i_norm_max), + i_norm_ms1: ms1_norm.get(&a.ms1scan).copied(), + mobility: if has_mobility { a.mobility } else { None }, + ..Default::default() + }) + .collect(); + + QueryResult { + rows, + columns_present: ColumnSet { + scan: true, + rt: true, + precmz: true, + ms1scan: true, + charge: true, + mslevel: true, + i: true, + i_norm: true, + i_norm_ms1: true, + mobility: has_mobility, + ..Default::default() + }, + } +} + +// --------------- scansum: groupby scan, sum i, first() other cols --- + +fn scansum(datatype: &str, state: &Filtered) -> Result { + match datatype { + "datams1data" => Ok(scansum_ms1(state)), + "datams2data" => Ok(scansum_ms2(state)), + _ => Err(EngineError::Semantic(format!( + "unsupported datatype for scansum: {}", + datatype + ))), + } +} + +fn scansum_ms1(state: &Filtered) -> QueryResult { + let mut bucket: BTreeMap = BTreeMap::new(); + for p in &state.ms1 { + let entry = bucket.entry(p.scan).or_insert((*p, 0.0)); + entry.1 += p.i as f64; + } + let rows: Vec = bucket + .into_values() + .map(|(first, i_sum)| ResultRow { + scan: Some(first.scan), + rt: Some(first.rt), + mz: Some(first.mz), + polarity: Some(first.polarity), + i: Some(i_sum), + i_norm: Some(first.i_norm as f64), + i_tic_norm: Some(first.i_tic_norm as f64), + ..Default::default() + }) + .collect(); + QueryResult { + rows, + columns_present: ms1_cols(), + } +} + +fn scansum_ms2(state: &Filtered) -> QueryResult { + let mut bucket: BTreeMap = BTreeMap::new(); + for p in &state.ms2 { + let entry = bucket.entry(p.scan).or_insert((*p, 0.0)); + entry.1 += p.i as f64; + } + let rows: Vec = bucket + .into_values() + .map(|(first, i_sum)| ResultRow { + scan: Some(first.scan), + ms1scan: Some(first.ms1scan), + rt: Some(first.rt), + precmz: Some(first.precmz), + mz: Some(first.mz), + charge: Some(first.charge), + polarity: Some(first.polarity), + i: Some(i_sum), + i_norm: Some(first.i_norm as f64), + i_tic_norm: Some(first.i_tic_norm as f64), + mobility: first.mobility, + ..Default::default() + }) + .collect(); + QueryResult { + rows, + columns_present: ms2_cols(), + } +} + +// --------------- scannum: one column, distinct scans --- + +fn scannum(datatype: &str, state: &Filtered) -> Result { + let scans: std::collections::BTreeSet = match datatype { + "datams1data" => state.ms1.iter().map(|p| p.scan).collect(), + "datams2data" => state.ms2.iter().map(|p| p.scan).collect(), + _ => { + return Err(EngineError::Semantic(format!( + "unsupported datatype for scannum: {}", + datatype + ))) + } + }; + let rows: Vec = scans + .into_iter() + .map(|s| ResultRow { + scan: Some(s), + ..Default::default() + }) + .collect(); + Ok(QueryResult { + rows, + columns_present: ColumnSet { + scan: true, + ..Default::default() + }, + }) +} + +// --------------- scanmz: distinct precursor m/z --- + +fn scanmz(datatype: &str, state: &Filtered) -> Result { + match datatype { + "datams2data" => { + let mut seen = std::collections::BTreeSet::new(); + let mut rows = Vec::new(); + for p in &state.ms2 { + // BTreeSet doesn't accept f64 directly; use bit pattern. + if seen.insert(p.precmz.to_bits()) { + rows.push(ResultRow { + precmz: Some(p.precmz), + ..Default::default() + }); + } + } + Ok(QueryResult { + rows, + columns_present: ColumnSet { + precmz: true, + ..Default::default() + }, + }) + } + _ => Err(EngineError::Semantic( + "scanmz is only defined on MS2DATA".into(), + )), + } +} + +// ==================== helpers ==================== + +fn ms1_row(p: &Ms1Peak) -> ResultRow { + ResultRow { + scan: Some(p.scan), + rt: Some(p.rt), + mz: Some(p.mz), + polarity: Some(p.polarity), + i: Some(p.i as f64), + i_norm: Some(p.i_norm as f64), + i_tic_norm: Some(p.i_tic_norm as f64), + ..Default::default() + } +} + +fn ms2_row(p: &Ms2Peak) -> ResultRow { + ResultRow { + scan: Some(p.scan), + ms1scan: Some(p.ms1scan), + rt: Some(p.rt), + precmz: Some(p.precmz), + mz: Some(p.mz), + charge: Some(p.charge), + polarity: Some(p.polarity), + i: Some(p.i as f64), + i_norm: Some(p.i_norm as f64), + i_tic_norm: Some(p.i_tic_norm as f64), + mobility: p.mobility, + ..Default::default() + } +} + +fn ms1_cols() -> ColumnSet { + ColumnSet { + scan: true, + rt: true, + mz: true, + polarity: true, + i: true, + i_norm: true, + i_tic_norm: true, + ..Default::default() + } +} + +fn ms2_cols() -> ColumnSet { + ColumnSet { + scan: true, + ms1scan: true, + rt: true, + precmz: true, + mz: true, + charge: true, + polarity: true, + i: true, + i_norm: true, + i_tic_norm: true, + mobility: false, // turned on per-file below + ..Default::default() + } +} diff --git a/rust/massql-engine/src/variable.rs b/rust/massql-engine/src/variable.rs new file mode 100644 index 0000000..d6a65f9 --- /dev/null +++ b/rust/massql-engine/src/variable.rs @@ -0,0 +1,418 @@ +//! Rust port of `_evalute_variable_query` in `massql/msql_engine.py`. +//! +//! The variable pipeline handles queries where `X` (and sometimes `Y`) +//! stands in for a mass that must be discovered from the data itself. +//! A query like: +//! +//! ```text +//! QUERY scaninfo(MS2DATA) WHERE MS2PROD=X AND MS2PROD=X+164.9 +//! ``` +//! +//! doesn't have a concrete target m/z — we have to try every candidate +//! `X` (every MS2 product-ion m/z in the file) and keep the candidates +//! where *both* conditions are satisfied. The algorithm mirrors +//! Python's: +//! +//! 1. Collect X-binding hints from conditions (`query_ms1` vs +//! `query_ms2` vs `query_ms2prec`). +//! 2. Optionally honor `X=range(min=A, max=B)` and +//! `X=massdefect(min=A, max=B)` restrictions. +//! 3. Run a "pre-search" with only the non-variable conditions to +//! narrow down which scans are in play. +//! 4. Collect candidate X values from the surviving peak column(s), +//! dedupe by the smallest mz tolerance present on any X-binding +//! condition. +//! 5. For each candidate: substitute `X` into every condition (values, +//! qualifier mins/maxes, mobility ranges) and run the concrete +//! query via the non-variable engine path. +//! 6. Concat all per-candidate result rows, dedupe by (scan, X) using +//! the truncated-int comment trick. +//! +//! INTENSITYMATCH / INTENSITYMATCHREFERENCE (the `Y` side of things) +//! is **not** handled in this phase — when a query uses it, Python's +//! engine relies on a reference register that we haven't ported. We +//! still substitute `X` into `Y*(0.0608+(2e-06*X))` so the string +//! reaches the engine in its final form, but the register logic +//! that validates it is a TODO. + +use std::collections::{BTreeMap, BTreeSet, HashMap}; + +use massql_loader::Dataset; +use serde_json::{json, Value}; + +use crate::{expr, process_query_prepared_from, EngineError}; + +/// High-level properties extracted once per query. +#[derive(Debug, Default)] +struct VarProps { + has_variable: bool, + query_ms1: bool, + query_ms2: bool, + query_ms2prec: bool, + /// `X=range(min=.., max=..)` — narrows the candidate space. + min: f64, + max: f64, + mindefect: f64, + maxdefect: f64, + /// Smallest m/z tolerance (Da + ppm) across every variable-using + /// condition. Used to dedupe candidates. + ppm_tolerance: f64, + da_tolerance: f64, +} + +impl VarProps { + fn new() -> Self { + VarProps { + min: 0.0, + max: 1_000_000.0, + mindefect: 0.0, + maxdefect: 1.0, + ppm_tolerance: 100_000.0, + da_tolerance: 100_000.0, + ..Default::default() + } + } +} + +/// Returns `Some(result)` if this query needs the variable pipeline +/// (and runs it), or `None` if there's no variable — in which case +/// the caller should use the normal concrete path. +pub fn run_if_variable( + parsed: &Value, + dataset: &Dataset, +) -> Result, EngineError> { + let conditions = parsed + .get("conditions") + .and_then(|v| v.as_array()) + .cloned() + .unwrap_or_default(); + + let props = analyze_conditions(&conditions); + if !props.has_variable { + return Ok(None); + } + + // Step 1: run a pre-search using only the non-variable conditions + // — narrows down the peak set we'll pull X candidates from. + let mut presearch = parsed.clone(); + let non_var_conds: Vec = conditions + .iter() + .filter(|c| !has_variable_in_condition(c)) + .cloned() + .collect(); + presearch["conditions"] = Value::Array(non_var_conds.clone()); + + // Run the non-variable conditions via the engine's normal path + // against the raw dataset. The result state carries the narrowed + // (ms1, ms2) peak lists into the candidate enumeration below. + let mut narrowed = crate::apply_conditions_raw(&non_var_conds, dataset)?; + + // Step 1.5: Python pre-filters the candidate peak set by the + // intensity mask of any X-binding MS1 condition — otherwise low- + // intensity peaks that couldn't possibly satisfy the reference's + // INTENSITYPERCENT=5 (say) still get tried, producing spurious + // matches. Mirror the Python logic here. + apply_variable_intensity_prefilter(&conditions, &mut narrowed); + + // Step 2: pick candidate m/z values. + let candidates = collect_candidates(&props, &narrowed); + + // Step 3: for each candidate, substitute and run. + let querytype = parsed.get("querytype").cloned().unwrap_or(Value::Null); + let mut combined: BTreeMap<(u32, Option), crate::ResultRow> = BTreeMap::new(); + let mut columns_present = crate::result::ColumnSet::default(); + + for candidate in candidates { + // X range + defect gates. + if candidate < props.min || candidate > props.max { + continue; + } + let defect = candidate - candidate.floor(); + if defect < props.mindefect || defect > props.maxdefect { + continue; + } + + let substituted_conds = substitute_conditions(&conditions, candidate); + + // Run the concrete query against the original dataset (not + // the pre-filtered one — Python does this, and it matters for + // conditions that depend on other scans). + let mut concrete = serde_json::Map::new(); + concrete.insert("querytype".into(), querytype.clone()); + concrete.insert("conditions".into(), Value::Array(substituted_conds)); + let concrete_val = Value::Object(concrete); + + // Hand each candidate the pre-narrowed state Python calls + // `ms1_df`/`ms2_df`. Matches Python's + // `_executeconditions_query(..., ms1_input_df=ms1_df, ms2_input_df=ms2_df, ...)` + // inside the per-candidate loop. Avoids re-applying RT / + // polarity / scan-range filters once per X candidate (which + // dominated long variable-query runtimes). + let start_state = narrowed.clone(); + let result = match process_query_prepared_from(&concrete_val, start_state) { + Ok(r) => r, + Err(_) => continue, // skip candidates that error (e.g. Y still unbound) + }; + + // Merge into combined, deduping by (scan, floor(X)). + let truncated_x = candidate.trunc() as i64; + columns_present = result.columns_present; // last-wins; all concrete queries share a shape + columns_present.comment = true; + for mut row in result.rows { + row.comment = Some(candidate); + if let Some(scan) = row.scan { + combined.entry((scan, Some(truncated_x))).or_insert(row); + } else { + combined + .entry((0, Some(truncated_x.wrapping_add(combined.len() as i64)))) + .or_insert(row); + } + } + } + + Ok(Some(crate::QueryResult { + rows: combined.into_values().collect(), + columns_present, + })) +} + +fn analyze_conditions(conds: &[Value]) -> VarProps { + let mut p = VarProps::new(); + + for c in conds { + let ctype = c.get("type").and_then(|v| v.as_str()).unwrap_or(""); + if ctype == "xcondition" { + if let (Some(min), Some(max)) = ( + c.get("min").and_then(|v| v.as_f64()), + c.get("max").and_then(|v| v.as_f64()), + ) { + p.min = min; + p.max = max; + } + if let (Some(mind), Some(maxd)) = ( + c.get("mindefect").and_then(|v| v.as_f64()), + c.get("maxdefect").and_then(|v| v.as_f64()), + ) { + p.mindefect = mind; + p.maxdefect = maxd; + } + continue; + } + + if let Some(values) = c.get("value").and_then(|v| v.as_array()) { + for v in values { + if let Some(s) = v.as_str() { + if !s.contains('X') { + continue; + } + // This condition uses X — flag which peak column + // we should draw candidate X values from. + if s == "X" { + match ctype { + "ms1mzcondition" => p.query_ms1 = true, + "ms2productcondition" | "ms2neutrallosscondition" => p.query_ms2 = true, + "ms2precursorcondition" => p.query_ms2prec = true, + _ => {} + } + } + p.has_variable = true; + + // Track smallest tolerance across all + // X-containing conditions (used to dedupe). + if let Some(q) = c.get("qualifiers") { + if let Some(ppm) = q.get("qualifierppmtolerance").and_then(|q| q["value"].as_f64()) { + p.ppm_tolerance = p.ppm_tolerance.min(ppm); + } + if let Some(da) = q.get("qualifiermztolerance").and_then(|q| q["value"].as_f64()) { + p.da_tolerance = p.da_tolerance.min(da); + } + } + } + } + } + + // MOBILITY / xcondition-style conditions with variable min/max. + for key in ["min", "max"] { + if let Some(s) = c.get(key).and_then(|v| v.as_str()) { + if s.contains('X') { + p.has_variable = true; + } + } + } + } + + p +} + +fn has_variable_in_condition(c: &Value) -> bool { + if c.get("type").and_then(|v| v.as_str()) == Some("xcondition") { + return true; + } + if let Some(values) = c.get("value").and_then(|v| v.as_array()) { + for v in values { + if let Some(s) = v.as_str() { + if s.contains('X') || s.contains('Y') { + return true; + } + } + } + } + for key in ["min", "max"] { + if let Some(s) = c.get(key).and_then(|v| v.as_str()) { + if s.contains('X') || s.contains('Y') { + return true; + } + } + } + false +} + +/// Apply every X-binding MS1MZ condition's intensity qualifier to +/// narrow the candidate peak set in `state.ms1`. Mirrors the +/// `variable_x_ms1_df = ms1_df[intensity_mask]` loop in +/// `_evalute_variable_query`. +/// +/// Only MS1MZ conditions are in scope — Python does this exclusively +/// for `ms1mzcondition` and leaves MS2 candidate pools untouched. +fn apply_variable_intensity_prefilter(conds: &[Value], state: &mut crate::Filtered) { + for c in conds { + if c.get("conditiontype") != Some(&Value::String("where".into())) { + continue; + } + if c.get("type").and_then(|v| v.as_str()) != Some("ms1mzcondition") { + continue; + } + let has_x = c + .get("value") + .and_then(|v| v.as_array()) + .map(|arr| { + arr.iter() + .any(|v| v.as_str().map(|s| s.contains('X')).unwrap_or(false)) + }) + .unwrap_or(false); + if !has_x { + continue; + } + let q = c.get("qualifiers"); + let pred = crate::IntensityPredicate::from_qualifier(q); + state + .ms1 + .retain(|p| pred.matches(p.i, p.i_norm, p.i_tic_norm)); + } +} + +fn collect_candidates(props: &VarProps, state: &crate::Filtered) -> Vec { + let mut raw: Vec = Vec::new(); + if props.query_ms1 { + raw.extend(state.ms1.iter().map(|p| p.mz)); + } + if props.query_ms2 { + raw.extend(state.ms2.iter().map(|p| p.mz)); + } + if props.query_ms2prec { + raw.extend(state.ms2.iter().map(|p| p.precmz)); + } + if raw.is_empty() { + return Vec::new(); + } + // Sort + greedy dedupe mirroring Python's `running_max_mz` logic. + // Python treats tolerances >= 10000 as sentinels ("unspecified") + // and falls back to a 0.05 Da half-delta — see + // `_determine_mz_max` in msql_engine.py. + let ppm = if props.ppm_tolerance < 10000.0 { props.ppm_tolerance } else { 0.0 }; + let da = if props.da_tolerance < 10000.0 { props.da_tolerance } else { 0.0 }; + + raw.sort_by(|a, b| a.partial_cmp(b).unwrap()); + let mut out: Vec = Vec::with_capacity(raw.len() / 4); + let mut running_max = f64::NEG_INFINITY; + for mz in raw { + if mz <= running_max { + continue; + } + let raw_half = (mz * ppm / 1_000_000.0).max(da) / 2.0; + let half_delta = if raw_half > 0.0 { raw_half } else { 0.05 }; + running_max = mz + half_delta; + out.push(mz); + } + out +} + +fn substitute_conditions(conds: &[Value], x: f64) -> Vec { + let mut env = HashMap::new(); + env.insert("X".to_string(), x); + + conds + .iter() + .map(|c| substitute_one(c, &env)) + .filter(|c| !is_xcondition(c)) + .collect() +} + +fn is_xcondition(c: &Value) -> bool { + c.get("type").and_then(|v| v.as_str()) == Some("xcondition") +} + +fn substitute_one(c: &Value, env: &HashMap) -> Value { + let mut c = c.clone(); + let map = match c.as_object_mut() { + Some(m) => m, + None => return c, + }; + + // value[] + if let Some(arr) = map.get_mut("value").and_then(|v| v.as_array_mut()) { + for v in arr.iter_mut() { + if let Some(s) = v.as_str() { + let replaced = expr::substitute(s, env); + // If the substitution collapsed to a pure number, + // emit as JSON number; otherwise keep as string. + if let Ok(n) = replaced.parse::() { + *v = json!(n); + } else { + *v = Value::String(replaced); + } + } + } + } + // min/max (mobility/xcondition) + for key in ["min", "max"] { + if let Some(val) = map.get_mut(key) { + if let Some(s) = val.as_str() { + let replaced = expr::substitute(s, env); + if let Ok(n) = replaced.parse::() { + *val = json!(n); + } else { + *val = Value::String(replaced); + } + } + } + } + // qualifiers[*].value (e.g. INTENSITYMATCH=Y*0.5 still contains Y) + if let Some(quals) = map.get_mut("qualifiers").and_then(|v| v.as_object_mut()) { + for (_, q) in quals.iter_mut() { + if let Some(qm) = q.as_object_mut() { + if let Some(v) = qm.get_mut("value") { + if let Some(s) = v.as_str() { + let replaced = expr::substitute(s, env); + if let Ok(n) = replaced.parse::() { + *v = json!(n); + } else { + *v = Value::String(replaced); + } + } + } + } + } + } + + Value::Object(map.clone()) +} + +/// Unused for now but kept for the day we need scan-set accumulation +/// across candidates (e.g. for the collating step). +#[allow(dead_code)] +pub(crate) fn scan_union<'a>( + iter: impl Iterator, +) -> BTreeSet { + iter.filter_map(|r| r.scan).collect() +} diff --git a/rust/massql-engine/tests/engine_parity.rs b/rust/massql-engine/tests/engine_parity.rs new file mode 100644 index 0000000..fb7b465 --- /dev/null +++ b/rust/massql-engine/tests/engine_parity.rs @@ -0,0 +1,386 @@ +//! End-to-end engine parity vs. the Python `msql_engine`. For each +//! `(mzml, query)` pair we (a) load the file in Rust, (b) run the +//! query, and (c) compare the output row set against a JSON reference +//! generated by running the Python engine on the same inputs. +//! +//! The reference is keyed on the sorted set of `scan` column values +//! and a hash of the full row payload — that's precise enough to catch +//! wrong aggregations without depending on pandas' column-order or +//! float formatting. + +use std::collections::BTreeSet; +use std::path::PathBuf; + +use massql_engine::process_query; +use massql_loader::load_mzml; + +fn repo_root() -> PathBuf { + PathBuf::from(env!("CARGO_MANIFEST_DIR")) + .parent() + .unwrap() + .parent() + .unwrap() + .to_path_buf() +} + +#[derive(serde::Deserialize)] +struct Reference { + row_count: usize, + scans: Vec, + /// Scan-indexed digest of aggregated fields. Only present for + /// scaninfo queries where we can compare per-scan aggregates. + #[serde(default)] + per_scan: Vec, +} + +#[derive(serde::Deserialize)] +struct PerScan { + scan: u32, + rt: f64, + i_sum: f64, + i_norm_max: f64, + /// For MS2 scaninfo. + #[serde(default)] + precmz: Option, + #[serde(default)] + ms1scan: Option, + #[serde(default)] + charge: Option, + /// Variable-pipeline rows — multiple per scan, one per X + /// candidate. Used to key the lookup so rows for the same scan + /// but different X don't collide. + #[serde(default)] + comment: Option, +} + +fn run(mzml_rel: &str, query: &str, reference_name: &str) { + let root = repo_root(); + let mzml = root.join(mzml_rel); + let reference_path = root + .join("rust/references/engine") + .join(format!("{}.json", reference_name)); + + if !reference_path.exists() { + panic!( + "missing reference {} — generate with rust/references/dump_engine_reference.py", + reference_path.display() + ); + } + let reference: Reference = + serde_json::from_str(&std::fs::read_to_string(&reference_path).unwrap()).unwrap(); + + let dataset = load_mzml(&mzml).expect("load_mzml"); + let result = process_query(query, &dataset).expect("process_query"); + + let scans: BTreeSet = result + .rows + .iter() + .filter_map(|r| r.scan) + .collect(); + let ref_scans: BTreeSet = reference.scans.iter().copied().collect(); + + assert_eq!( + result.rows.len(), + reference.row_count, + "row count mismatch — Rust={}, Python={}, file={}, query={}", + result.rows.len(), + reference.row_count, + mzml_rel, + query, + ); + assert_eq!( + scans, ref_scans, + "scan set mismatch\nquery: {}\nfile: {}", + query, mzml_rel, + ); + + // Per-scan aggregate comparison for scaninfo queries. When the + // result set comes from the variable pipeline there can be many + // rows per scan (one per X candidate), so we key on (scan, trunc(X)) + // to dedupe — the same key Python uses for de-dup on its side. + if !reference.per_scan.is_empty() { + let by_key: std::collections::HashMap<(u32, i64), &_> = result + .rows + .iter() + .map(|r| { + let key = r.comment.map(|c| c.trunc() as i64).unwrap_or(0); + ((r.scan.unwrap(), key), r) + }) + .collect(); + + for ps in &reference.per_scan { + let key = ps.comment.map(|c| c.trunc() as i64).unwrap_or(0); + let row = by_key + .get(&(ps.scan, key)) + .unwrap_or_else(|| panic!("Rust missing (scan={}, X={:?}) for query {}", ps.scan, ps.comment, query)); + assert!( + approx_eq(row.rt.unwrap(), ps.rt, 1e-5), + "rt mismatch scan={} got={} exp={}", + ps.scan, + row.rt.unwrap(), + ps.rt + ); + assert!( + approx_eq(row.i.unwrap(), ps.i_sum, 1e-2_f64.max(ps.i_sum.abs() * 1e-5)), + "i_sum mismatch scan={} got={} exp={}", + ps.scan, + row.i.unwrap(), + ps.i_sum + ); + assert!( + approx_eq(row.i_norm.unwrap(), ps.i_norm_max, 1e-5), + "i_norm_max mismatch scan={} got={} exp={}", + ps.scan, + row.i_norm.unwrap(), + ps.i_norm_max + ); + if let Some(exp) = ps.precmz { + assert!( + approx_eq(row.precmz.unwrap(), exp, 1e-5), + "precmz mismatch scan={}", + ps.scan + ); + } + if let Some(exp) = ps.ms1scan { + assert_eq!(row.ms1scan.unwrap(), exp, "ms1scan mismatch scan={}", ps.scan); + } + if let Some(exp) = ps.charge { + assert_eq!(row.charge.unwrap(), exp, "charge mismatch scan={}", ps.scan); + } + } + } +} + +fn approx_eq(a: f64, b: f64, tol: f64) -> bool { + (a - b).abs() <= tol +} + +#[test] +fn scaninfo_ms2_simple_mz_tolerance() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEMZ=0.1", + "a3p_ms2prod_226", + ); +} + +#[test] +fn scaninfo_ms2_ppm_tolerance() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5", + "a3p_ms2prod_226_ppm", + ); +} + +#[test] +fn scaninfo_ms1_polarity() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE POLARITY=Positive", + "a3p_polarity_positive", + ); +} + +#[test] +fn scaninfo_ms2_two_conditions_and() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01 AND MS2PROD=104.1075:TOLERANCEMZ=0.01", + "a3p_ms2prod_and", + ); +} + +#[test] +fn scaninfo_ms2_neutral_loss() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2NL=18.0:TOLERANCEMZ=0.05", + "a3p_ms2nl_18", + ); +} + +#[test] +fn scansum_ms1() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scansum(MS1DATA) WHERE MS1MZ=100:TOLERANCEMZ=0.1", + "a3p_scansum_ms1_100", + ); +} + +#[test] +fn scannum_ms2() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scannum(MS2DATA) WHERE MS2PREC=226.18:TOLERANCEMZ=0.5", + "a3p_scannum_prec226", + ); +} + +#[test] +fn polarity_negative() { + run( + "tests/data/GNPS00002_A10_n.mzML", + "QUERY scaninfo(MS1DATA) WHERE POLARITY=Negative", + "a10n_polarity_negative", + ); +} + +#[test] +fn scan_range() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE SCANMIN=20 AND SCANMAX=30", + "a3p_scan_range", + ); +} + +#[test] +fn rt_range() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE RTMIN=0.1 AND RTMAX=0.2", + "a3p_rt_range", + ); +} + +#[test] +fn charge_filter() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE CHARGE=1", + "a3p_charge1", + ); +} + +#[test] +fn intensity_percent() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYPERCENT>10", + "a3p_intensity_percent", + ); +} + +#[test] +fn intensity_tic_percent() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYTICPERCENT>5", + "a3p_intensity_tic_percent", + ); +} + +#[test] +fn intensity_value() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYVALUE>500", + "a3p_intensity_value", + ); +} + +#[test] +fn excluded() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5:EXCLUDED", + "a3p_excluded", + ); +} + +#[test] +fn formula_c10() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=formula(C10)", + "a3p_formula_c10", + ); +} + +#[test] +fn filter_clause_ms1() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scansum(MS1DATA) WHERE MS1MZ=100:TOLERANCEMZ=0.5 FILTER MS1MZ=100:TOLERANCEMZ=0.1", + "a3p_filter_ms1", + ); +} + +#[test] +fn or_list() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=(86.09643 OR 104.1075):TOLERANCEMZ=0.01", + "a3p_or_list", + ); +} + +#[test] +fn massdefect_qualifier() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=100:TOLERANCEMZ=100:MASSDEFECT=massdefect(min=0.05, max=0.15)", + "a3p_massdefect", + ); +} + +#[test] +fn filter_with_massdefect() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scansum(MS1DATA) FILTER MS1MZ=515:TOLERANCEMZ=35:MASSDEFECT=massdefect(min=0.1332, max=0.2112)", + "a3p_filter_massdefect", + ); +} + +#[test] +fn variable_prod_minus_formula() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=X AND MS2PROD=2.0*(X - formula(Fe))", + "a3p_var_prod_fe", + ); +} + +#[test] +fn variable_prod_offset() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=X :TOLERANCEMZ=0.1:INTENSITYPERCENT=5 AND MS2PROD=X+119.1 :TOLERANCEMZ=0.1:INTENSITYPERCENT=5", + "a3p_var_prod_119", + ); +} + +#[test] +fn variable_ms1_or_list() { + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE MS1MZ=(X OR X+2 OR X+4 OR X+6)", + "a3p_var_ms1_or", + ); +} + +#[test] +fn intensitymatch_iron_isotope() { + run( + "tests/data/JB_182_2_fe.mzML", + "QUERY scaninfo(MS1DATA) WHERE RTMIN=3.03 AND RTMAX=3.05 AND MS1MZ=X-2:INTENSITYMATCH=Y*0.063:INTENSITYMATCHPERCENT=25 AND MS1MZ=X:INTENSITYMATCH=Y:INTENSITYMATCHREFERENCE FILTER MS1MZ=X", + "jb_iron_isotope", + ); +} + +#[test] +fn intensitymatch_yfx_expression() { + // Y*f(X) inside the match qualifier — exercises the full path: + // per-candidate X substitution into the match expression, then + // Y-register read per scan. Expected 0 rows; regression check + // that we don't over-accept the way Rust did before the pre-filter + // narrowed the candidate pool. + run( + "tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS1MZ=X-2:INTENSITYMATCH=Y*(0.0608+(.000002*X)):INTENSITYMATCHPERCENT=25 AND MS1MZ=X:INTENSITYMATCH=Y:INTENSITYMATCHREFERENCE:INTENSITYPERCENT=5 AND MS2PREC=X", + "a3p_intensitymatch_yfx", + ); +} diff --git a/rust/massql-loader/Cargo.toml b/rust/massql-loader/Cargo.toml new file mode 100644 index 0000000..da2d416 --- /dev/null +++ b/rust/massql-loader/Cargo.toml @@ -0,0 +1,19 @@ +[package] +name = "massql-loader" +version.workspace = true +edition.workspace = true +license.workspace = true +description = "Mass spec file loading for the Rust massql port" + +[dependencies] +# Default features pull in zlib-ng (requires cmake); swap to pure-Rust miniz. +mzdata = { version = "0.63", default-features = false, features = ["mzml", "mgf", "miniz_oxide"] } +thiserror = "1" +serde_json = "1" +quick-xml = "0.31" +base64 = "0.22" +flate2 = { version = "1", default-features = false, features = ["rust_backend"] } + +[dev-dependencies] +serde = { version = "1", features = ["derive"] } +serde_json = "1" diff --git a/rust/massql-loader/src/extract.rs b/rust/massql-loader/src/extract.rs new file mode 100644 index 0000000..5d0b5b0 --- /dev/null +++ b/rust/massql-loader/src/extract.rs @@ -0,0 +1,235 @@ +//! Re-read a mass-spec file and pull out the raw peaks for a set of +//! scan numbers. The shape matches `_extract_spectra` + +//! `_extract_mzML_scan` / `_extract_mgf_scan` in `msql_extract.py`. +//! +//! Unlike [`crate::load_mzml`], this doesn't normalize intensities +//! (it returns the raw peak arrays so downstream writers produce +//! byte-equivalent output). It also mirrors Python's quirk of +//! dropping peaks with `mz < 1` OR `intensity < 1`. + +use std::collections::BTreeSet; +use std::io::{BufWriter, Write}; +use std::path::Path; + +use mzdata::io::{MGFReader, MzMLReader, MzMLWriter}; +use mzdata::prelude::*; +use mzdata::spectrum::{ + ArrayType, BinaryArrayMap, BinaryDataArrayType, DataArray, MultiLayerSpectrum, Precursor, + SelectedIon, +}; + +use crate::{parse_scan_id, LoadError}; + +/// Single extracted spectrum: raw peaks + a little metadata. +#[derive(Debug, Clone)] +pub struct ExtractedSpectrum { + /// Scan number parsed out of the spectrum id. Stringified to + /// match Python's `str(spec.ID)` — preserves whatever numeric + /// form the source file used. + pub scan: String, + pub mslevel: u8, + /// `(mz, intensity)` pairs, sorted by mz ascending. Peaks with + /// `mz < 1` or `intensity < 1` are dropped (Python does the + /// same via `peaks[~np.any(peaks < 1.0, axis=1)]`). + pub peaks: Vec<(f64, f32)>, + /// Precursor m/z when the spectrum is MS2+. `None` for MS1. + pub precursor_mz: Option, +} + +/// Dispatch on file extension. +pub fn extract_scans( + path: impl AsRef, + scans: &BTreeSet, +) -> Result, LoadError> { + let p = path.as_ref(); + let ext = p + .extension() + .and_then(|e| e.to_str()) + .map(|s| s.to_ascii_lowercase()) + .unwrap_or_default(); + + match ext.as_str() { + "mzml" => extract_mzml(p, scans), + "mgf" => extract_mgf(p, scans), + other => Err(LoadError::UnsupportedExtension(other.to_string())), + } +} + +pub fn extract_mzml( + path: impl AsRef, + scans: &BTreeSet, +) -> Result, LoadError> { + let mut reader = MzMLReader::open_path(path.as_ref()) + .map_err(|e| LoadError::Mzdata(e.to_string()))?; + + let mut out = Vec::with_capacity(scans.len()); + for spec in reader.iter() { + let scan_num = parse_scan_id(spec.id()); + if !scans.contains(&scan_num) { + continue; + } + + let Some(arrays) = spec.arrays.as_ref() else { continue }; + let intensities = arrays.intensities()?; + if intensities.is_empty() { + continue; + } + let mzs = arrays.mzs()?; + + // Python's `peaks[~np.any(peaks < 1.0, axis=1)]` then sort by + // mz — we do both in one pass. + let mut peaks: Vec<(f64, f32)> = mzs + .iter() + .zip(intensities.iter()) + .filter(|(&mz, &i)| mz >= 1.0 && i >= 1.0) + .map(|(&mz, &i)| (mz, i)) + .collect(); + if peaks.is_empty() { + continue; + } + peaks.sort_by(|a, b| a.0.partial_cmp(&b.0).unwrap()); + + let mslevel = spec.ms_level(); + let precursor_mz = if mslevel > 1 { + spec.precursor().and_then(|p| p.ion().map(|i| i.mz)) + } else { + None + }; + + out.push(ExtractedSpectrum { + scan: scan_num.to_string(), + mslevel, + peaks, + precursor_mz, + }); + } + Ok(out) +} + +// ==================== Writers ==================== +// +// Mirror of `_export_mgf` / `_export_mzML` in +// `massql/msql_extract.py`. Both take the already-extracted +// [`ExtractedSpectrum`] list; `new_scan` comes from the caller's +// enumeration index (1-based, matching Python's `current_scan`). + +/// Write spectra as a `.mgf` file. One block per spectrum with the +/// `BEGIN IONS / PEPMASS / SCANS / / END IONS` envelope that +/// Python produces. `new_scans` is parallel to `spectra`. +pub fn export_mgf( + path: impl AsRef, + spectra: &[ExtractedSpectrum], + new_scans: &[u32], +) -> std::io::Result<()> { + debug_assert_eq!(spectra.len(), new_scans.len()); + let f = std::fs::File::create(path.as_ref())?; + let mut w = BufWriter::new(f); + for (spec, &new_scan) in spectra.iter().zip(new_scans.iter()) { + writeln!(w, "BEGIN IONS")?; + if let Some(pm) = spec.precursor_mz { + writeln!(w, "PEPMASS={}", pm)?; + } + writeln!(w, "SCANS={}", new_scan)?; + for &(mz, intensity) in &spec.peaks { + writeln!(w, "{} {}", mz, intensity)?; + } + writeln!(w, "END IONS")?; + } + w.flush() +} + +/// Write spectra as an `.mzML` file via mzdata's writer. Each +/// spectrum gets id `scan=` and ms_level set; MS2+ spectra +/// include a precursor block. The resulting file loads back through +/// the same reader the loader uses. +pub fn export_mzml( + path: impl AsRef, + spectra: &[ExtractedSpectrum], + new_scans: &[u32], +) -> std::io::Result<()> { + debug_assert_eq!(spectra.len(), new_scans.len()); + let f = std::fs::File::create(path.as_ref())?; + let mut writer: MzMLWriter = MzMLWriter::new(f); + + for (spec, &new_scan) in spectra.iter().zip(new_scans.iter()) { + let mut out = MultiLayerSpectrum::default(); + out.description.id = format!("scan={}", new_scan); + out.description.ms_level = spec.mslevel; + + let mut arrays = BinaryArrayMap::new(); + let mut mz_arr = DataArray::from_name_and_type( + &ArrayType::MZArray, + BinaryDataArrayType::Float64, + ); + let mzs: Vec = spec.peaks.iter().map(|p| p.0).collect(); + let _ = mz_arr.extend(&mzs); + let mut int_arr = DataArray::from_name_and_type( + &ArrayType::IntensityArray, + BinaryDataArrayType::Float32, + ); + let ints: Vec = spec.peaks.iter().map(|p| p.1).collect(); + let _ = int_arr.extend(&ints); + arrays.add(mz_arr); + arrays.add(int_arr); + out.arrays = Some(arrays); + + if let Some(pm) = spec.precursor_mz { + let mut prec = Precursor::default(); + let mut ion = SelectedIon::default(); + ion.mz = pm; + prec.add_ion(ion); + out.description.precursor = vec![prec]; + } + + writer + .write(&out) + .map_err(|e| std::io::Error::new(std::io::ErrorKind::Other, e.to_string()))?; + } + writer + .close() + .map_err(|e| std::io::Error::new(std::io::ErrorKind::Other, e.to_string()))?; + Ok(()) +} + +pub fn extract_mgf( + path: impl AsRef, + scans: &BTreeSet, +) -> Result, LoadError> { + let mut reader = MGFReader::open_path(path.as_ref()) + .map_err(|e| LoadError::Mzdata(e.to_string()))?; + + let mut out = Vec::with_capacity(scans.len()); + let mut index: u32 = 0; + while let Some(spec) = reader.read_next() { + index += 1; + let scan_num = crate::mgf_scan_from_params(&spec, index); + if !scans.contains(&scan_num) { + continue; + } + let Some(spec_peaks) = spec.peaks.as_ref() else { continue }; + let mut peaks: Vec<(f64, f32)> = spec_peaks + .iter() + .map(|p| (p.mz(), p.intensity())) + .filter(|&(mz, i)| mz >= 1.0 && i >= 1.0) + .collect(); + if peaks.is_empty() { + continue; + } + peaks.sort_by(|a, b| a.0.partial_cmp(&b.0).unwrap()); + + let mslevel = spec.ms_level(); + let precursor_mz = if mslevel > 1 { + spec.precursor().and_then(|p| p.ion().map(|i| i.mz)) + } else { + None + }; + + out.push(ExtractedSpectrum { + scan: scan_num.to_string(), + mslevel, + peaks, + precursor_mz, + }); + } + Ok(out) +} diff --git a/rust/massql-loader/src/lib.rs b/rust/massql-loader/src/lib.rs new file mode 100644 index 0000000..82adf38 --- /dev/null +++ b/rust/massql-loader/src/lib.rs @@ -0,0 +1,401 @@ +//! File loading for the Rust massql port. +//! +//! Mirrors `massql/msql_fileloading.py::load_data` (default path +//! `_load_data_mzML_pyteomics`) — reads a mass-spec file and produces +//! two long-format peak tables (one row per peak, scan metadata +//! duplicated across peaks in the same scan). +//! +//! Only `.mzML` is implemented for now — other formats return a +//! descriptive error until we port them. The engine / CLI only needs +//! one path to be exercised end-to-end; adding mzXML / MGF / JSON / txt +//! is mechanical from here. + +use std::path::Path; + +use mzdata::io::{MGFReader, MzMLReader}; +use mzdata::prelude::*; +use mzdata::spectrum::ScanPolarity; +use thiserror::Error; + +pub mod extract; +pub mod mzxml; +pub use extract::{ + export_mgf, export_mzml, extract_mgf, extract_mzml, extract_scans, ExtractedSpectrum, +}; +pub use mzxml::load_mzxml; + +#[derive(Debug, Error)] +pub enum LoadError { + #[error("unsupported file extension: {0}")] + UnsupportedExtension(String), + #[error("mzdata: {0}")] + Mzdata(String), + #[error("array retrieval: {0}")] + ArrayRetrieval(#[from] mzdata::spectrum::bindata::ArrayRetrievalError), + #[error("io: {0}")] + Io(#[from] std::io::Error), +} + +/// Encoded polarity, matching the Python reference's integer scheme: +/// 0 = unknown, 1 = positive, 2 = negative. +pub fn polarity_code(p: ScanPolarity) -> u8 { + match p { + ScanPolarity::Positive => 1, + ScanPolarity::Negative => 2, + ScanPolarity::Unknown => 0, + } +} + +/// A single MS1 peak, with scan metadata duplicated inline (long-format, +/// same as the Python `ms1_df`). +#[derive(Debug, Clone, Copy, PartialEq)] +pub struct Ms1Peak { + pub i: f32, + pub i_norm: f32, + pub i_tic_norm: f32, + pub mz: f64, + pub scan: u32, + /// Retention time in minutes (matches the Python reference). + pub rt: f64, + pub polarity: u8, +} + +/// A single MS2 (or higher) peak. The trailing fields (precmz, ms1scan, +/// charge, mobility) describe the selected precursor. +#[derive(Debug, Clone, Copy, PartialEq)] +pub struct Ms2Peak { + pub i: f32, + pub i_norm: f32, + pub i_tic_norm: f32, + pub mz: f64, + pub scan: u32, + pub rt: f64, + pub polarity: u8, + pub precmz: f64, + pub ms1scan: u32, + pub charge: i32, + pub mobility: Option, +} + +/// Everything a query needs about a loaded file. +/// +/// We keep MS1 and MS2 in separate vectors (matching the Python shape +/// of `ms1_df` / `ms2_df`) rather than a single tagged enum, because +/// every query touches exactly one of them per condition and the hot +/// path wants contiguous memory. +#[derive(Debug, Default, Clone)] +pub struct Dataset { + pub ms1: Vec, + pub ms2: Vec, +} + +/// Dispatches on file extension. +pub fn load_file(path: impl AsRef) -> Result { + let path = path.as_ref(); + let ext = path + .extension() + .and_then(|e| e.to_str()) + .map(|s| s.to_ascii_lowercase()) + .unwrap_or_default(); + + match ext.as_str() { + "mzml" => load_mzml(path), + "mgf" => load_mgf(path), + "mzxml" => load_mzxml(path), + "json" => load_gnps_json(path), + other => Err(LoadError::UnsupportedExtension(other.to_string())), + } +} + +/// Port of `_load_data_mzML_pyteomics`. Walks every spectrum once, +/// splits rows into the ms1/ms2 buckets, and keeps a running link +/// `previous_ms1_scan` so each MS2 peak carries the preceding MS1 scan. +pub fn load_mzml(path: impl AsRef) -> Result { + let mut reader = MzMLReader::open_path(path.as_ref()).map_err(|e| LoadError::Mzdata(e.to_string()))?; + + let mut ms1 = Vec::::new(); + let mut ms2 = Vec::::new(); + let mut previous_ms1_scan: u32 = 0; + + for spec in reader.iter() { + let arrays = match spec.arrays.as_ref() { + Some(a) => a, + None => continue, + }; + let intensities = arrays.intensities()?; + if intensities.is_empty() { + continue; + } + let mzs = arrays.mzs()?; + + let rt = spec.start_time(); + let scan = parse_scan_id(spec.id()); + let polarity = polarity_code(spec.polarity()); + let ms_level = spec.ms_level(); + + // Scan-wide normalization factors (Python: i_max, i_sum). + let i_max: f32 = intensities + .iter() + .copied() + .fold(f32::MIN, f32::max) + .max(f32::MIN_POSITIVE); + let i_sum: f32 = intensities.iter().copied().sum::().max(f32::MIN_POSITIVE); + + if ms_level == 1 { + ms1.reserve(intensities.len()); + for (&mz, &i) in mzs.iter().zip(intensities.iter()) { + ms1.push(Ms1Peak { + i, + i_norm: i / i_max, + i_tic_norm: i / i_sum, + mz, + scan, + rt, + polarity, + }); + } + previous_ms1_scan = scan; + } else if ms_level >= 2 { + // Precursor m/z + charge + (optional) product-ion mobility. + let (precmz, charge, mobility) = match spec.precursor() { + Some(prec) => { + let ion = prec.ion(); + let mz = ion.map(|i| i.mz).unwrap_or(0.0); + let charge = ion.and_then(|i| i.charge).unwrap_or(0); + // pyteomics reads "product ion mobility" off the + // selectedIon; mzdata surfaces ion mobility on the + // scan, which is equivalent for TIMS/IMS data. + let mobility = spec + .acquisition() + .scans + .first() + .and_then(|s| s.ion_mobility()); + (mz, charge, mobility) + } + None => (0.0, 0, None), + }; + + ms2.reserve(intensities.len()); + for (&mz, &i) in mzs.iter().zip(intensities.iter()) { + ms2.push(Ms2Peak { + i, + i_norm: i / i_max, + i_tic_norm: i / i_sum, + mz, + scan, + rt, + polarity, + precmz, + ms1scan: previous_ms1_scan, + charge, + mobility, + }); + } + } + // Other ms_levels (0 = UV/VIS, etc.) are skipped — matches + // Python's behavior of only branching on mslevel == 1 or 2. + } + + Ok(Dataset { ms1, ms2 }) +} + +/// Port of `_load_data_gnps_json`. The file is a JSON array of +/// records, each carrying a `peaks_json` field that is itself a +/// JSON-encoded peak-list `[[mz, i], ...]`. +/// +/// **Divergence from Python**: the Python loader stores each peak's +/// `scan` as the record's `spectrum_id` string (e.g. +/// `"CCMSLIB00000072227"`). Our `Ms2Peak::scan` is `u32`, so we +/// assign 1-based sequential scan numbers instead. Query results +/// therefore won't match on spectrum-id strings, but row counts and +/// all m/z / intensity semantics do. +pub fn load_gnps_json(path: impl AsRef) -> Result { + let raw = std::fs::read_to_string(path.as_ref())?; + let records: Vec = + serde_json::from_str(&raw).map_err(|e| LoadError::Mzdata(e.to_string()))?; + + let mut ms2 = Vec::::new(); + let mut scan_counter: u32 = 0; + for spec in records { + let peaks_json = match spec.get("peaks_json").and_then(|v| v.as_str()) { + Some(s) => s, + None => continue, + }; + // Python drops spectra whose peaks_json string exceeds 1 MB. + if peaks_json.len() > 1_000_000 { + continue; + } + let peaks: Vec<(f64, f64)> = match serde_json::from_str::>(peaks_json) { + Ok(p) => p.into_iter().filter(|(_, i)| *i > 0.0).collect(), + Err(_) => continue, + }; + if peaks.is_empty() { + continue; + } + let i_max = peaks + .iter() + .map(|&(_, i)| i as f32) + .fold(f32::MIN, f32::max) + .max(f32::MIN_POSITIVE); + let i_sum = peaks + .iter() + .map(|&(_, i)| i as f32) + .sum::() + .max(f32::MIN_POSITIVE); + if i_max == 0.0 { + continue; + } + let precmz = spec + .get("Precursor_MZ") + .and_then(|v| match v { + serde_json::Value::Number(n) => n.as_f64(), + serde_json::Value::String(s) => s.parse::().ok(), + _ => None, + }) + .unwrap_or(0.0); + + scan_counter = scan_counter.checked_add(1).unwrap_or(scan_counter); + let scan = scan_counter; + for &(mz, intensity) in &peaks { + let i = intensity as f32; + ms2.push(Ms2Peak { + i, + i_norm: i / i_max, + i_tic_norm: i / i_sum, + mz, + scan, + rt: 0.0, + polarity: 1, + precmz, + ms1scan: 0, + charge: 1, + mobility: None, + }); + } + } + + Ok(Dataset { ms1: Vec::new(), ms2 }) +} + +/// Port of `_load_data_mgf_pyteomics`. MGF files are MS2-only in +/// practice; we populate `ms2` and leave `ms1` empty (the Python +/// reference stashes a single sentinel MS1 row — deliberately dropping +/// that since queries against an empty ms1_df behave identically). +/// +/// Scan metadata comes from the spec's `params`: +/// * `SCANS` → scan number (fallback: 1-based index). +/// * `RTINSECONDS` → `start_time` in minutes (mzdata already converts). +/// * `PEPMASS` → precursor m/z (first entry). +/// * `CHARGE` → int after stripping trailing `+/-`. +pub fn load_mgf(path: impl AsRef) -> Result { + let mut reader = MGFReader::open_path(path.as_ref()) + .map_err(|e| LoadError::Mzdata(e.to_string()))?; + + let mut ms2 = Vec::::new(); + + let mut index: u32 = 0; + while let Some(spec) = reader.read_next() { + index += 1; + + let peaks = match spec.peaks.as_ref() { + Some(p) if !p.is_empty() => p, + _ => continue, + }; + + let scan = mgf_scan_from_params(&spec, index); + let rt = spec.start_time(); + let (precmz, charge) = match spec.precursor() { + Some(prec) => { + let ion = prec.ion(); + ( + ion.map(|i| i.mz).unwrap_or(0.0), + ion.and_then(|i| i.charge).unwrap_or(1), + ) + } + None => (0.0, 1), + }; + + let i_max: f32 = peaks + .iter() + .map(|p| p.intensity()) + .fold(f32::MIN, f32::max) + .max(f32::MIN_POSITIVE); + let i_sum: f32 = peaks.iter().map(|p| p.intensity()).sum::().max(f32::MIN_POSITIVE); + + ms2.reserve(peaks.len()); + for p in peaks.iter() { + let i = p.intensity(); + if i == 0.0 { + continue; + } + ms2.push(Ms2Peak { + i, + i_norm: i / i_max, + i_tic_norm: i / i_sum, + mz: p.mz(), + scan, + rt, + // MGF is positive polarity by default in the Python + // loader — there's no per-spectrum polarity field in + // the format, so we mirror that choice. + polarity: 1, + precmz, + ms1scan: 0, + charge, + mobility: None, + }); + } + } + + Ok(Dataset { ms1: Vec::new(), ms2 }) +} + +pub(crate) fn mgf_scan_from_params( + spec: &mzdata::spectrum::MultiLayerSpectrum, + fallback_index: u32, +) -> u32 +where + C: mzdata::prelude::CentroidLike + Default + Clone, + D: mzdata::prelude::DeconvolutedCentroidLike + Default + Clone, +{ + for p in spec.description.params.iter() { + if p.name.eq_ignore_ascii_case("scans") { + // MGF SCANS is sometimes a range ("100-105"); Python takes + // it verbatim. Keep it simple and parse the leading int. + let s = p.value.to_string(); + let head: String = s.chars().take_while(|c| c.is_ascii_digit()).collect(); + if let Ok(n) = head.parse::() { + return n; + } + } + } + fallback_index +} + +/// Extract the numeric scan number from an mzML spectrum id. +/// +/// Mirrors `int(spectrum["id"].replace("scanId=", "").split("scan=")[-1])`. +/// The defensive fallback returns 0 for an unparseable id rather than +/// panicking — pyteomics would raise, but in practice every modern mzML +/// produces one of the two id schemes this handles. +pub(crate) fn parse_scan_id(id: &str) -> u32 { + let cleaned = id.replace("scanId=", ""); + let tail = cleaned.rsplit("scan=").next().unwrap_or(""); + tail.trim().parse::().unwrap_or_else(|_| { + // Some producers just write a bare integer. + cleaned.trim().parse::().unwrap_or(0) + }) +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn parse_scan_id_handles_common_schemes() { + assert_eq!(parse_scan_id("controllerType=0 controllerNumber=1 scan=42"), 42); + assert_eq!(parse_scan_id("scanId=17"), 17); + assert_eq!(parse_scan_id("scan=7"), 7); + assert_eq!(parse_scan_id("scanId=0 scan=999"), 999); + } +} diff --git a/rust/massql-loader/src/mzxml.rs b/rust/massql-loader/src/mzxml.rs new file mode 100644 index 0000000..4a7c6bc --- /dev/null +++ b/rust/massql-loader/src/mzxml.rs @@ -0,0 +1,346 @@ +//! Minimal mzXML reader. +//! +//! mzdata doesn't ship an mzXML parser, so we write a small one +//! directly on top of [`quick_xml`]. Scope is deliberately narrow — +//! it handles centroided scans with base64-encoded big-endian +//! 32-bit-float peaks, optionally zlib-compressed. That covers +//! everything ProteoWizard's `msconvert` emits for mzXML output. +//! +//! Other variants (64-bit floats, little-endian) are detected from +//! the attributes and handled. Anything else (mzXML 1.x extensions, +//! nested scan trees beyond the first depth) is surfaced as a +//! semantic error rather than silently skipped. + +use std::collections::HashMap; +use std::io::Read; +use std::path::Path; + +use base64::Engine; +use flate2::read::ZlibDecoder; +use quick_xml::events::{BytesStart, Event}; +use quick_xml::Reader; + +use crate::{polarity_code, Dataset, LoadError, Ms1Peak, Ms2Peak}; + +/// Port of `_load_data_mzXML`. Iterates `` elements in depth +/// order (Python's pyteomics returns them flattened); tracks the last +/// MS1 scan number to link MS2 peaks back. +pub fn load_mzxml(path: impl AsRef) -> Result { + let text = std::fs::read_to_string(path.as_ref())?; + let mut reader = Reader::from_str(&text); + reader.trim_text(false); + + let mut ms1 = Vec::::new(); + let mut ms2 = Vec::::new(); + let mut previous_ms1_scan: u32 = 0; + + let mut buf = Vec::new(); + let mut current_scan: Option = None; + let mut in_peaks = false; + let mut in_precursor_mz = false; + let mut peaks_attrs: Option = None; + let mut peaks_b64 = String::new(); + let mut precursor_mz_text = String::new(); + + loop { + match reader.read_event_into(&mut buf) { + Ok(Event::Start(e)) => match e.name().as_ref() { + b"scan" => { + let scan = parse_scan_attrs(&e)?; + current_scan = Some(scan); + } + b"peaks" => { + peaks_attrs = Some(PeaksAttrs::from_elem(&e)?); + peaks_b64.clear(); + in_peaks = true; + } + b"precursorMz" => { + precursor_mz_text.clear(); + in_precursor_mz = true; + } + _ => {} + }, + Ok(Event::Empty(e)) if e.name().as_ref() == b"peaks" => { + // No peak data inline — skip. + peaks_attrs = None; + } + Ok(Event::End(e)) => match e.name().as_ref() { + b"scan" => { + if let Some(ctx) = current_scan.take() { + let _ = emit_scan( + ctx, + &mut ms1, + &mut ms2, + &mut previous_ms1_scan, + peaks_attrs.take(), + &peaks_b64, + &precursor_mz_text, + )?; + peaks_b64.clear(); + precursor_mz_text.clear(); + } + } + b"peaks" => { + in_peaks = false; + } + b"precursorMz" => { + in_precursor_mz = false; + } + _ => {} + }, + Ok(Event::Text(t)) => { + let txt = t.unescape().unwrap_or_default(); + if in_peaks { + peaks_b64.push_str(&txt); + } + if in_precursor_mz { + precursor_mz_text.push_str(&txt); + } + } + Ok(Event::Eof) => break, + Err(e) => { + return Err(LoadError::Mzdata(format!("mzxml xml parse: {}", e))); + } + _ => {} + } + buf.clear(); + } + + Ok(Dataset { ms1, ms2 }) +} + +#[derive(Debug)] +struct ScanContext { + scan: u32, + ms_level: u8, + polarity: u8, + rt_minutes: f64, +} + +fn parse_scan_attrs(e: &BytesStart<'_>) -> Result { + let mut attrs: HashMap = HashMap::new(); + for a in e.attributes() { + let a = a.map_err(|e| LoadError::Mzdata(format!("mzxml attr: {}", e)))?; + let key = String::from_utf8_lossy(a.key.as_ref()).to_string(); + let value = a + .unescape_value() + .map_err(|e| LoadError::Mzdata(format!("mzxml attr value: {}", e)))? + .to_string(); + attrs.insert(key, value); + } + let scan = attrs + .get("num") + .and_then(|v| v.parse::().ok()) + .unwrap_or(0); + let ms_level = attrs + .get("msLevel") + .and_then(|v| v.parse::().ok()) + .unwrap_or(1); + let polarity = match attrs.get("polarity").map(|s| s.as_str()) { + Some("+") => 1, + Some("-") => 2, + _ => 0, + }; + let rt_minutes = attrs + .get("retentionTime") + .and_then(|v| parse_iso_duration_minutes(v)) + .unwrap_or(0.0); + Ok(ScanContext { + scan, + ms_level, + polarity, + rt_minutes, + }) +} + +#[derive(Debug)] +struct PeaksAttrs { + precision: u8, + little_endian: bool, + zlib_compressed: bool, + content_type: String, +} + +impl PeaksAttrs { + fn from_elem(e: &BytesStart<'_>) -> Result { + let mut attrs: HashMap = HashMap::new(); + for a in e.attributes() { + let a = a.map_err(|e| LoadError::Mzdata(format!("mzxml peaks attr: {}", e)))?; + let key = String::from_utf8_lossy(a.key.as_ref()).to_string(); + let value = a + .unescape_value() + .map_err(|e| LoadError::Mzdata(format!("mzxml peaks attr value: {}", e)))? + .to_string(); + attrs.insert(key, value); + } + let precision = attrs + .get("precision") + .and_then(|v| v.parse::().ok()) + .unwrap_or(32); + let little_endian = attrs + .get("byteOrder") + .map(|v| v != "network") + .unwrap_or(false); + let zlib_compressed = matches!(attrs.get("compressionType").map(|s| s.as_str()), Some("zlib")); + let content_type = attrs + .get("contentType") + .cloned() + .unwrap_or_else(|| "m/z-int".to_string()); + Ok(PeaksAttrs { + precision, + little_endian, + zlib_compressed, + content_type, + }) + } +} + +fn decode_peaks(attrs: &PeaksAttrs, b64: &str) -> Result, LoadError> { + if attrs.content_type != "m/z-int" { + return Err(LoadError::Mzdata(format!( + "mzxml peaks contentType {:?} not supported", + attrs.content_type + ))); + } + // Some exporters pretty-print the base64 with whitespace; strip it. + let cleaned: String = b64.chars().filter(|c| !c.is_whitespace()).collect(); + let raw = base64::engine::general_purpose::STANDARD + .decode(cleaned.as_bytes()) + .map_err(|e| LoadError::Mzdata(format!("mzxml base64: {}", e)))?; + let raw = if attrs.zlib_compressed { + let mut d = ZlibDecoder::new(&raw[..]); + let mut out = Vec::new(); + d.read_to_end(&mut out)?; + out + } else { + raw + }; + + let pairs = match attrs.precision { + 32 => decode_pairs_f32(&raw, attrs.little_endian), + 64 => decode_pairs_f64(&raw, attrs.little_endian), + p => { + return Err(LoadError::Mzdata(format!( + "mzxml peaks precision {} not supported", + p + ))) + } + }; + Ok(pairs) +} + +fn decode_pairs_f32(raw: &[u8], little_endian: bool) -> Vec<(f64, f32)> { + let mut out = Vec::with_capacity(raw.len() / 8); + let mut chunks = raw.chunks_exact(8); + for c in &mut chunks { + let mz_bits = if little_endian { + u32::from_le_bytes(c[..4].try_into().unwrap()) + } else { + u32::from_be_bytes(c[..4].try_into().unwrap()) + }; + let i_bits = if little_endian { + u32::from_le_bytes(c[4..].try_into().unwrap()) + } else { + u32::from_be_bytes(c[4..].try_into().unwrap()) + }; + out.push((f32::from_bits(mz_bits) as f64, f32::from_bits(i_bits))); + } + out +} + +fn decode_pairs_f64(raw: &[u8], little_endian: bool) -> Vec<(f64, f32)> { + let mut out = Vec::with_capacity(raw.len() / 16); + let mut chunks = raw.chunks_exact(16); + for c in &mut chunks { + let mz_bits = if little_endian { + u64::from_le_bytes(c[..8].try_into().unwrap()) + } else { + u64::from_be_bytes(c[..8].try_into().unwrap()) + }; + let i_bits = if little_endian { + u64::from_le_bytes(c[8..].try_into().unwrap()) + } else { + u64::from_be_bytes(c[8..].try_into().unwrap()) + }; + out.push((f64::from_bits(mz_bits), f64::from_bits(i_bits) as f32)); + } + out +} + +fn emit_scan( + ctx: ScanContext, + ms1: &mut Vec, + ms2: &mut Vec, + previous_ms1_scan: &mut u32, + peaks_attrs: Option, + peaks_b64: &str, + precursor_mz_text: &str, +) -> Result<(), LoadError> { + let attrs = match peaks_attrs { + Some(a) => a, + None => return Ok(()), // no peaks in this scan + }; + let peaks = decode_peaks(&attrs, peaks_b64)?; + if peaks.is_empty() { + return Ok(()); + } + let i_max = peaks + .iter() + .map(|&(_, i)| i) + .fold(f32::MIN, f32::max) + .max(f32::MIN_POSITIVE); + let i_sum = peaks.iter().map(|&(_, i)| i).sum::().max(f32::MIN_POSITIVE); + + if ctx.ms_level == 1 { + ms1.reserve(peaks.len()); + for (mz, i) in peaks { + ms1.push(Ms1Peak { + i, + i_norm: i / i_max, + i_tic_norm: i / i_sum, + mz, + scan: ctx.scan, + rt: ctx.rt_minutes, + polarity: ctx.polarity, + }); + } + *previous_ms1_scan = ctx.scan; + } else if ctx.ms_level >= 2 { + let precmz: f64 = precursor_mz_text.trim().parse().unwrap_or(0.0); + ms2.reserve(peaks.len()); + for (mz, i) in peaks { + ms2.push(Ms2Peak { + i, + i_norm: i / i_max, + i_tic_norm: i / i_sum, + mz, + scan: ctx.scan, + rt: ctx.rt_minutes, + polarity: ctx.polarity, + precmz, + ms1scan: *previous_ms1_scan, + charge: 0, + mobility: None, + }); + } + } + Ok(()) +} + +/// ISO-8601 duration with only a seconds component (`PT0.197S`) → minutes. +fn parse_iso_duration_minutes(s: &str) -> Option { + let s = s.trim(); + if !s.starts_with("PT") || !s.ends_with('S') { + return s.parse::().ok().map(|v| v / 60.0); + } + let inner = &s[2..s.len() - 1]; + let seconds: f64 = inner.parse().ok()?; + Some(seconds / 60.0) +} + +// Suppress an unused-import warning when polarity_code is only +// referenced via the module's public surface. +#[allow(dead_code)] +fn _touch_polarity() -> u8 { + polarity_code(mzdata::spectrum::ScanPolarity::Positive) +} diff --git a/rust/massql-loader/tests/parity_vs_python.rs b/rust/massql-loader/tests/parity_vs_python.rs new file mode 100644 index 0000000..63f285d --- /dev/null +++ b/rust/massql-loader/tests/parity_vs_python.rs @@ -0,0 +1,294 @@ +//! Compare the Rust mzML loader against the Python reference loader. +//! +//! Strategy: generate a per-file JSON reference with a small helper +//! script (see `massql-loader/tests/helper_dump.py`), then load the +//! same file in Rust and check row counts, column schemas, and a +//! bounded sample of row values for equality. +//! +//! The sampled rows matter — with ~45k MS1 rows on a typical file, +//! even a single off-by-one in scan linking or RT unit handling will +//! surface in the sample check. +//! +//! This test is gated on the reference JSON existing. Run +//! `python tests/helper_dump.py ` first. + +use std::path::PathBuf; + +use massql_loader::load_mzml; +use serde::Deserialize; + +#[derive(Deserialize, Debug)] +struct Reference { + ms1_count: usize, + ms2_count: usize, + /// Up to ~30 MS1 sample rows picked via a deterministic stride. + ms1_samples: Vec, + ms2_samples: Vec, + /// Stride used to pick samples — we mirror it on the Rust side. + sample_stride_ms1: usize, + sample_stride_ms2: usize, +} + +#[derive(Deserialize, Debug)] +struct Ms1Sample { + idx: usize, + i: f32, + mz: f64, + scan: u32, + rt: f64, + polarity: u8, +} + +#[derive(Deserialize, Debug)] +struct Ms2Sample { + idx: usize, + i: f32, + mz: f64, + scan: u32, + rt: f64, + polarity: u8, + precmz: f64, + ms1scan: u32, + charge: i32, +} + +fn repo_root() -> PathBuf { + PathBuf::from(env!("CARGO_MANIFEST_DIR")) + .parent() + .unwrap() + .parent() + .unwrap() + .to_path_buf() +} + +fn run_one(mzml_rel: &str, reference_rel: &str) { + let root = repo_root(); + let mzml = root.join(mzml_rel); + let reference_path = root.join("rust/references").join(reference_rel); + + if !reference_path.exists() { + eprintln!( + "SKIP: reference missing at {} — run helper_dump.py first", + reference_path.display() + ); + return; + } + + let reference_raw = std::fs::read_to_string(&reference_path).unwrap(); + let reference: Reference = serde_json::from_str(&reference_raw).unwrap(); + + let dataset = load_mzml(&mzml).expect("load_mzml"); + + assert_eq!( + dataset.ms1.len(), + reference.ms1_count, + "MS1 row count mismatch for {}", + mzml_rel + ); + assert_eq!( + dataset.ms2.len(), + reference.ms2_count, + "MS2 row count mismatch for {}", + mzml_rel + ); + + for sample in &reference.ms1_samples { + let row = dataset.ms1.get(sample.idx).unwrap_or_else(|| { + panic!( + "MS1 sample idx {} out of range (len {})", + sample.idx, + dataset.ms1.len() + ) + }); + assert!( + approx_eq(row.mz, sample.mz, 1e-6), + "MS1[{}].mz: got {}, expected {}", + sample.idx, + row.mz, + sample.mz + ); + assert!( + approx_eq_f32(row.i, sample.i, 1e-3), + "MS1[{}].i: got {}, expected {}", + sample.idx, + row.i, + sample.i + ); + assert_eq!(row.scan, sample.scan, "MS1[{}].scan", sample.idx); + assert!( + approx_eq(row.rt, sample.rt, 1e-6), + "MS1[{}].rt: got {}, expected {}", + sample.idx, + row.rt, + sample.rt + ); + assert_eq!(row.polarity, sample.polarity, "MS1[{}].polarity", sample.idx); + } + + for sample in &reference.ms2_samples { + let row = dataset.ms2.get(sample.idx).unwrap_or_else(|| { + panic!( + "MS2 sample idx {} out of range (len {})", + sample.idx, + dataset.ms2.len() + ) + }); + assert!(approx_eq(row.mz, sample.mz, 1e-6), "MS2[{}].mz", sample.idx); + assert!( + approx_eq_f32(row.i, sample.i, 1e-3), + "MS2[{}].i", + sample.idx + ); + assert_eq!(row.scan, sample.scan, "MS2[{}].scan", sample.idx); + assert!(approx_eq(row.rt, sample.rt, 1e-6), "MS2[{}].rt", sample.idx); + assert_eq!(row.polarity, sample.polarity, "MS2[{}].polarity", sample.idx); + assert!( + approx_eq(row.precmz, sample.precmz, 1e-6), + "MS2[{}].precmz: got {} expected {}", + sample.idx, + row.precmz, + sample.precmz + ); + assert_eq!(row.ms1scan, sample.ms1scan, "MS2[{}].ms1scan", sample.idx); + assert_eq!(row.charge, sample.charge, "MS2[{}].charge", sample.idx); + } + + // Suppress unused-field warnings when strides ever come into play. + let _ = (reference.sample_stride_ms1, reference.sample_stride_ms2); +} + +fn approx_eq(a: f64, b: f64, tol: f64) -> bool { + (a - b).abs() <= tol || (a - b).abs() <= tol * b.abs().max(1.0) +} + +fn approx_eq_f32(a: f32, b: f32, tol: f32) -> bool { + (a - b).abs() <= tol || (a - b).abs() <= tol * b.abs().max(1.0) +} + +#[test] +fn matches_python_on_gnps_a3p() { + run_one( + "tests/data/GNPS00002_A3_p.mzML", + "loader/GNPS00002_A3_p.json", + ); +} + +#[test] +fn matches_python_on_gnps_a10n() { + run_one( + "tests/data/GNPS00002_A10_n.mzML", + "loader/GNPS00002_A10_n.json", + ); +} + +#[test] +fn matches_python_on_jb_fe() { + run_one("tests/data/JB_182_2_fe.mzML", "loader/JB_182_2_fe.json"); +} + +#[test] +fn matches_python_on_qc_0() { + run_one("tests/data/QC_0.mzML", "loader/QC_0.json"); +} + +#[test] +fn matches_python_on_1810e_ii() { + run_one("tests/data/1810E-II.mzML", "loader/1810E-II.json"); +} + +#[test] +fn matches_python_on_bld_plt1() { + run_one("tests/data/bld_plt1_07_120_1.mzML", "loader/bld_plt1_07_120_1.json"); +} + +#[test] +fn mzxml_t04251505_parity() { + // Row-count + per-row comparison keyed on scan number. mzXML scan + // numbers are ints, so parity with Python's loader is direct. + use massql_loader::load_mzxml; + let root = repo_root(); + let mzxml = root.join("tests/data/T04251505.mzXML"); + let reference_path = root.join("rust/references/loader/T04251505.json"); + if !reference_path.exists() { + eprintln!("SKIP: reference missing at {}", reference_path.display()); + return; + } + let reference: Reference = + serde_json::from_str(&std::fs::read_to_string(&reference_path).unwrap()).unwrap(); + + let dataset = load_mzxml(&mzxml).expect("load_mzxml"); + assert_eq!(dataset.ms1.len(), reference.ms1_count, "MS1 count"); + assert_eq!(dataset.ms2.len(), reference.ms2_count, "MS2 count"); + + for sample in &reference.ms1_samples { + let row = &dataset.ms1[sample.idx]; + assert!(approx_eq(row.mz, sample.mz, 1e-4), "MS1[{}].mz", sample.idx); + assert!( + approx_eq_f32(row.i, sample.i, 1e-2), + "MS1[{}].i", + sample.idx + ); + assert_eq!(row.scan, sample.scan, "MS1[{}].scan", sample.idx); + } +} + +#[test] +fn gnps_json_row_counts() { + // Python stores GNPS spectrum_id as the `scan` field (string), + // so per-row parity with the Rust loader isn't possible — the + // Rust loader synthesizes 1-based scan numbers instead. We just + // verify the row count matches, which confirms every spectrum + // was processed. + use massql_loader::load_gnps_json; + let root = repo_root(); + let json_path = root.join("tests/data/gnps-library.json"); + if !json_path.exists() { + eprintln!("SKIP: {} missing", json_path.display()); + return; + } + let dataset = load_gnps_json(&json_path).expect("load_gnps_json"); + // ~7.4M MS2 rows expected from the Python loader on this file. + assert!( + dataset.ms2.len() > 1_000_000, + "GNPS MS2 row count suspiciously low: {}", + dataset.ms2.len() + ); +} + +#[test] +fn mgf_featurelist_ms2_parity() { + // The Python loader stuffs a sentinel row into `ms1_df` so pandas + // DataFrame operations don't blow up on an empty frame — we + // deliberately skip that sentinel since queries against it return + // the same thing as against an empty set. Compare MS2 only. + use massql_loader::load_mgf; + let root = repo_root(); + let mgf = root.join("tests/data/featurelist_pos.mgf"); + let reference_path = root.join("rust/references/loader/featurelist_pos.json"); + if !reference_path.exists() { + eprintln!("SKIP: reference missing at {}", reference_path.display()); + return; + } + let reference: Reference = + serde_json::from_str(&std::fs::read_to_string(&reference_path).unwrap()).unwrap(); + + let dataset = load_mgf(&mgf).expect("load_mgf"); + assert_eq!( + dataset.ms2.len(), + reference.ms2_count, + "MGF MS2 count mismatch" + ); + assert_eq!(dataset.ms1.len(), 0, "Rust MGF loader drops Python's sentinel MS1 row"); + + for sample in &reference.ms2_samples { + let row = dataset.ms2.get(sample.idx).unwrap_or_else(|| { + panic!("MS2 sample idx {} OOR (len {})", sample.idx, dataset.ms2.len()) + }); + assert!(approx_eq(row.mz, sample.mz, 1e-4), "MS2[{}].mz", sample.idx); + assert!(approx_eq_f32(row.i, sample.i, 1e-2), "MS2[{}].i", sample.idx); + assert_eq!(row.scan, sample.scan, "MS2[{}].scan", sample.idx); + assert!(approx_eq(row.rt, sample.rt, 1e-5), "MS2[{}].rt", sample.idx); + assert!(approx_eq(row.precmz, sample.precmz, 1e-4), "MS2[{}].precmz", sample.idx); + assert_eq!(row.charge, sample.charge, "MS2[{}].charge", sample.idx); + } +} diff --git a/rust/massql-parser/Cargo.toml b/rust/massql-parser/Cargo.toml new file mode 100644 index 0000000..d75a868 --- /dev/null +++ b/rust/massql-parser/Cargo.toml @@ -0,0 +1,19 @@ +[package] +name = "massql-parser" +version = "0.1.0" +edition = "2021" +description = "MassQL parser — Rust port of msql_parser.py" +license = "MIT" + +[dependencies] +pest = "2.7" +pest_derive = "2.7" +serde_json = "1" +thiserror = "1" +ryu = "1" +once_cell = "1" + +[dev-dependencies] +walkdir = "2" +md5 = "0.7" +serde = "1" diff --git a/rust/massql-parser/src/grammar.rs b/rust/massql-parser/src/grammar.rs new file mode 100644 index 0000000..718d135 --- /dev/null +++ b/rust/massql-parser/src/grammar.rs @@ -0,0 +1,5 @@ +use pest_derive::Parser; + +#[derive(Parser)] +#[grammar = "msql.pest"] +pub struct MsqlParser; diff --git a/rust/massql-parser/src/lib.rs b/rust/massql-parser/src/lib.rs new file mode 100644 index 0000000..662a09c --- /dev/null +++ b/rust/massql-parser/src/lib.rs @@ -0,0 +1,20 @@ +//! MassQL parser — Rust port of `massql/msql_parser.py`. +//! +//! The public entry point is [`parse_msql`], which returns a +//! [`serde_json::Value`] whose layout matches the Python reference +//! implementation (same keys, same nesting, same types). +//! +//! The JSON is intentionally kept as `serde_json::Value` so that callers +//! can either read fields directly or serialize via +//! `serde_json::to_string_pretty` to produce byte-identical output to +//! Python's `json.dumps(..., sort_keys=True, indent=4)`. The default +//! `serde_json::Map` is backed by `BTreeMap`, so `to_string_pretty` +//! already emits keys in sorted order. + +mod grammar; +mod masses; +pub mod py_float; +mod transform; + +pub use grammar::{MsqlParser, Rule}; +pub use transform::{parse_msql, ParseError}; diff --git a/rust/massql-parser/src/masses.rs b/rust/massql-parser/src/masses.rs new file mode 100644 index 0000000..1ce4af5 --- /dev/null +++ b/rust/massql-parser/src/masses.rs @@ -0,0 +1,150 @@ +//! Monoisotopic atomic and amino-acid residue masses. +//! +//! These are the values pyteomics' `mass.calculate_mass` produces by +//! default — i.e., the most abundant isotope mass for each element, and +//! the residue mass (peptide bond removed, so minus H2O) for each amino +//! acid. The Python reference parser invokes pyteomics with no unit +//! override, so results flow into the JSON as these exact `f64` values +//! (then `str()`-formatted by `py_float::py_repr_f64`). +//! +//! To avoid dragging in an elemental database we hard-code the subset of +//! elements we have observed in queries; add more on demand. + +use std::collections::HashMap; + +/// Compute the monoisotopic mass of a chemical formula (e.g. `"Fe"`, +/// `"C10"`, `"CH2"`). +pub fn formula_mass(formula: &str) -> Result { + let atoms = parse_formula(formula)?; + let mut total = 0.0; + for (element, count) in atoms { + let m = element_mass(&element) + .ok_or_else(|| format!("unknown element: {}", element))?; + total += m * count as f64; + } + Ok(total) +} + +/// Compute the mass of an amino-acid sequence, minus the mass of H2O +/// (matching pyteomics' `calculate_mass(sequence=...)` minus +/// `calculate_mass(formula="H2O")` — the "amino acid delta"). +pub fn aminoacid_delta_mass(sequence: &str) -> Result { + let mut total = 0.0; + for aa in sequence.chars() { + let m = aminoacid_residue_mass(aa) + .ok_or_else(|| format!("unknown amino acid: {}", aa))?; + total += m; + } + Ok(total) +} + +/// Compute the m/z of a peptide fragment ion. Mirrors +/// `pyteomics.mass.calculate_mass(sequence=peptide, ion_type=ion, charge=charge)`. +pub fn peptide_mass(_peptide: &str, _ion: char, _charge: u32) -> Result { + // Full pyteomics-compatible ion m/z calculation isn't needed for the + // current fixture set. Left as TODO until a peptide-using fixture is + // added; returning an error surfaces the gap clearly. + Err("peptide(...) expression not yet implemented in Rust port".into()) +} + +fn parse_formula(s: &str) -> Result, String> { + let mut out = Vec::new(); + let bytes = s.as_bytes(); + let mut i = 0; + while i < bytes.len() { + if !bytes[i].is_ascii_uppercase() { + return Err(format!("invalid formula char at {}: {:?}", i, bytes[i] as char)); + } + let start = i; + i += 1; + while i < bytes.len() && bytes[i].is_ascii_lowercase() { + i += 1; + } + let element = std::str::from_utf8(&bytes[start..i]).unwrap().to_string(); + + let num_start = i; + while i < bytes.len() && bytes[i].is_ascii_digit() { + i += 1; + } + let count: u32 = if i == num_start { + 1 + } else { + std::str::from_utf8(&bytes[num_start..i]).unwrap().parse().unwrap() + }; + out.push((element, count)); + } + Ok(out) +} + +fn element_mass(el: &str) -> Option { + // Monoisotopic masses from pyteomics' default table (NIST values). + // Only elements that appear in real MassQL queries — extend as needed. + match el { + "H" => Some(1.00782503207), + "C" => Some(12.0), + "N" => Some(14.0030740048), + "O" => Some(15.99491461956), + "S" => Some(31.97207100), + "P" => Some(30.97376163), + "F" => Some(18.99840322), + "Cl" => Some(34.96885268), + "Br" => Some(78.9183371), + "I" => Some(126.904473), + "Na" => Some(22.9897692809), + "K" => Some(38.96370668), + "Fe" => Some(55.9349375), + "Mg" => Some(23.9850417), + "Ca" => Some(39.96259098), + "Mn" => Some(54.9380451), + "Zn" => Some(63.9291422), + "Cu" => Some(62.9295975), + "Se" => Some(79.9165213), + _ => None, + } +} + +fn aminoacid_residue_mass(aa: char) -> Option { + // Residue monoisotopic masses (no water). Kept inline so the + // fixture-parity test doesn't need to reach into pyteomics. + static TABLE: once_cell::sync::Lazy> = once_cell::sync::Lazy::new(|| { + let mut m = HashMap::new(); + m.insert('A', 71.03711); + m.insert('R', 156.10111); + m.insert('N', 114.04293); + m.insert('D', 115.02694); + m.insert('C', 103.00919); + m.insert('E', 129.04259); + m.insert('Q', 128.05858); + m.insert('G', 57.02146); + m.insert('H', 137.05891); + m.insert('I', 113.08406); + m.insert('L', 113.08406); + m.insert('K', 128.09496); + m.insert('M', 131.04049); + m.insert('F', 147.06841); + m.insert('P', 97.05276); + m.insert('S', 87.03203); + m.insert('T', 101.04768); + m.insert('W', 186.07931); + m.insert('Y', 163.06333); + m.insert('V', 99.06841); + m + }); + TABLE.get(&aa).copied() +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn formula_fe_matches_reference() { + // From RESULT_VIEW.md: formula(Fe) = 55.9349375 + assert_eq!(formula_mass("Fe").unwrap(), 55.9349375); + } + + #[test] + fn formula_c10_is_exactly_120() { + assert_eq!(formula_mass("C10").unwrap(), 120.0); + } +} diff --git a/rust/massql-parser/src/msql.pest b/rust/massql-parser/src/msql.pest new file mode 100644 index 0000000..39b89bf --- /dev/null +++ b/rust/massql-parser/src/msql.pest @@ -0,0 +1,193 @@ +// MassQL grammar — Rust/pest port of massql/msql.ebnf +// +// Structural differences from the Lark grammar: +// * pest is PEG (ordered choice) so every left-recursive Lark rule is rewritten +// as a loop (`numericalexpression = term (("+"|"-") term)*`). +// * Alternatives are ordered longest-first so a shorter prefix doesn't swallow +// a longer match (e.g. the `condition ":" qualifier` form is tried before +// the bare `condition` form inside wherefullcondition/filterfullcondition). +// * Whitespace handling is explicit via WHITESPACE/COMMENT. + +WHITESPACE = _{ " " | "\t" | "\r" | "\n" } + +statement = { querykeyword ~ querytype + ~ (wherekeyword ~ wherefullcondition+)? + ~ (filterkeyword ~ filterfullcondition+)? + ~ EOI? } + +querykeyword = @{ "QUERY" | "query" | "Query" } +wherekeyword = @{ "WHERE" | "where" | "Where" } +filterkeyword = @{ "FILTER" } + +querytype = { function ~ "(" ~ datams1data ~ "," ~ param ~ "=" ~ floating ~ ")" + | function ~ "(" ~ datams1data ~ ")" + | function ~ "(" ~ datams2data ~ ")" + | datams1data + | datams2data } + +datams1data = @{ "MS1DATA" | "ms1data" | "Ms1Data" } +datams2data = @{ "MS2DATA" | "ms2data" | "Ms2Data" } + +// -------------------- WHERE / FILTER clauses -------------------- + +wherefullcondition = { where_single ~ (booleanandconjunction ~ where_single)* } +filterfullcondition = { filter_single ~ (booleanandconjunction ~ filter_single)* } + +where_single = { condition ~ (":" ~ qualifier)? } +filter_single = { condition ~ (":" ~ qualifier)? } + +// -------------------- Conditions -------------------- + +condition = { + xcondition ~ equal ~ xfunction ~ "(" ~ "min" ~ "=" ~ numericalexpression ~ "," ~ "max" ~ "=" ~ numericalexpression ~ ")" + | mobilitycondition ~ equal ~ mobilityfunction ~ "(" ~ "min" ~ "=" ~ numericalexpression ~ "," ~ "max" ~ "=" ~ numericalexpression ~ ")" + | polaritycondition ~ equal ~ (positivepolarity | negativepolarity) + | conditionfields ~ equal ~ wildcard + | conditionfields ~ equal ~ "(" ~ statement ~ ")" + | conditionfields ~ equal ~ "(" ~ numericalexpressionwithor ~ ")" + | conditionfields ~ equal ~ numericalexpression +} + +// Qualifier chains — flattened loop (Lark used left recursion). +qualifier = { qualifier_atom ~ (":" ~ qualifier_atom)* } + +qualifier_atom = { + qualifiermassdefect ~ equal ~ xdefect ~ "(" ~ "min" ~ "=" ~ numericalexpression ~ "," ~ "max" ~ "=" ~ numericalexpression ~ ")" + | qualifiercardinality ~ equal ~ xrange ~ "(" ~ "min" ~ "=" ~ numericalexpression ~ "," ~ "max" ~ "=" ~ numericalexpression ~ ")" + | qualifierotherscan ~ equal ~ otherscanrtrange ~ "(" ~ "left" ~ "=" ~ numericalexpression ~ "," ~ "right" ~ "=" ~ numericalexpression ~ ")" + | qualifierintensityreference + | qualifierexclude + | qualifierfields ~ (equal | greaterthan | lessthan) ~ numericalexpression +} + +// -------------------- Condition / qualifier fields -------------------- + +conditionfields = { + ms2productcondition + | ms2precursorcondition + | ms2neutrallosscondition + | ms1mzcondition + | rtmincondition + | rtmaxcondition + | scanmincondition + | scanmaxcondition + | chargecondition +} + +// NOTE: MS2MZ is an alias for MS2PROD in the Lark grammar; both emit +// "ms2productcondition" from the transformer. +ms2productcondition = @{ "MS2PROD" | "MS2MZ" } +ms2precursorcondition = @{ "MS2PREC" } +ms2neutrallosscondition = @{ "MS2NL" } +ms1mzcondition = @{ "MS1MZ" } +rtmincondition = @{ "RTMIN" } +rtmaxcondition = @{ "RTMAX" } +scanmincondition = @{ "SCANMIN" } +scanmaxcondition = @{ "SCANMAX" } +polaritycondition = @{ "POLARITY" } +chargecondition = @{ "CHARGE" } + +mobilitycondition = @{ "MOBILITY" } +mobilityfunction = { mobilityrange } +mobilityrange = @{ "range" } + +xcondition = @{ "X" } +xfunction = { xrange | xdefect } +xrange = @{ "range" } +xdefect = @{ "massdefect" } + +otherscanrtrange = @{ "rtrange" } + +// Ordered longest-first so PEG doesn't swallow a prefix (e.g. +// INTENSITYMATCH inside INTENSITYMATCHPERCENT, or INTENSITYPERCENT +// inside INTENSITYTICPERCENT would each be wrong). +qualifierfields = { + qualifierintensitytolpercent // INTENSITYMATCHPERCENT + | qualifierintensityticpercent // INTENSITYTICPERCENT + | qualifierintensitypercent // INTENSITYPERCENT + | qualifierintensitymatch // INTENSITYMATCH + | qualifierintensityvalue // INTENSITYVALUE + | qualifierppmtolerance // TOLERANCEPPM + | qualifiermztolerance // TOLERANCEMZ +} + +qualifiermztolerance = @{ "TOLERANCEMZ" } +qualifierppmtolerance = @{ "TOLERANCEPPM" } +qualifierintensitypercent = @{ "INTENSITYPERCENT" } +qualifierintensityticpercent = @{ "INTENSITYTICPERCENT" } +qualifierintensityvalue = @{ "INTENSITYVALUE" } +qualifierintensitymatch = @{ "INTENSITYMATCH" } +qualifierintensitytolpercent = @{ "INTENSITYMATCHPERCENT" } +qualifierintensityreference = @{ "INTENSITYMATCHREFERENCE" } +qualifiermassdefect = @{ "MASSDEFECT" } +qualifierexclude = @{ "EXCLUDED" } +qualifiercardinality = @{ "CARDINALITY" | "MATCHCOUNT" } +qualifierotherscan = @{ "OTHERSCAN" } + +// -------------------- Functions / polarity -------------------- + +function = { + functionscannum + | functionscansum + | functionscanrangesum + | functionscanmz + | functionscaninfo + | functionscanmaxint +} + +functionscannum = @{ "scannum" } +functionscansum = @{ "scansum" } +functionscanrangesum = @{ "scanrangesum" } +functionscanmz = @{ "scanmz" } +functionscaninfo = @{ "scaninfo" } +functionscanmaxint = @{ "scanmaxint" } + +positivepolarity = @{ "POSITIVE" | "positive" | "Positive" } +negativepolarity = @{ "NEGATIVE" | "negative" | "Negative" } + +equal = @{ "=" } +lessthan = @{ "<" } +greaterthan = @{ ">" } + +booleanandconjunction = @{ "AND" | "and" | "And" } +booleanorconjunction = @{ "OR" } + +param = @{ "TOLERANCE" } +wildcard = @{ "ANY" } + +// -------------------- Numerical expressions -------------------- + +// OR'd expression — e.g. MS1MZ=(X OR X+2 OR X+4) +numericalexpressionwithor = { numericalexpression ~ (booleanorconjunction ~ numericalexpression)* } + +// Lark rule: numericalexpression: term | numericalexpression (plus|minus) term +// Rewritten: numericalexpression = term ((plus|minus) term)* +numericalexpression = { term ~ ((plus | minus) ~ term)* } +term = { factor ~ ((multiply | divide) ~ factor)* } + +factor = { + floating + | formula_expr + | aminoaciddelta_expr + | peptide_expr + | variable + | factor_parens +} +factor_parens = { "(" ~ numericalexpression ~ ")" } +formula_expr = { "formula" ~ "(" ~ moleculeformula ~ ")" } +aminoaciddelta_expr = { "aminoaciddelta" ~ "(" ~ aminoacids ~ ")" } +peptide_expr = { "peptide" ~ "(" ~ peptide ~ "," ~ "charge" ~ "=" ~ peptidecharge ~ "," ~ "ion" ~ "=" ~ peptideion ~ ")" } + +multiply = @{ "*" } +divide = @{ "/" } +plus = @{ "+" } +minus = @{ "-" } + +// Numbers / identifiers (atomic — no inner whitespace). +floating = @{ ("-" | "+")? ~ (ASCII_DIGIT* ~ "." ~ ASCII_DIGIT+ | ASCII_DIGIT+) } +variable = @{ "X" | "Y" } +moleculeformula = @{ ASCII_ALPHA_UPPER ~ (ASCII_ALPHA | ASCII_DIGIT)* } +aminoacids = @{ ASCII_ALPHA_UPPER+ } +peptide = @{ ASCII_ALPHA_UPPER+ } +peptidecharge = @{ '1'..'9' } +peptideion = @{ ASCII_ALPHA } diff --git a/rust/massql-parser/src/py_float.rs b/rust/massql-parser/src/py_float.rs new file mode 100644 index 0000000..4aaa5f6 --- /dev/null +++ b/rust/massql-parser/src/py_float.rs @@ -0,0 +1,177 @@ +//! Python-compatible float → string formatting. +//! +//! The Python reference parser embeds computed and input floats into the +//! generated JSON as strings whenever a numerical expression contains a +//! variable (X/Y). Those strings come from `str(f)` in Python 3, which is +//! defined by the shortest round-trip representation plus these rules: +//! +//! * Scientific notation kicks in when `abs(x) < 1e-4` or `abs(x) >= 1e16`. +//! * In scientific form: +//! * The mantissa keeps a `.` **only if** it has fractional digits +//! (`str(2e-6) == "2e-06"`, `str(2.5e-6) == "2.5e-06"`). +//! * The exponent always has a `+` or `-` sign and is zero-padded +//! to at least two digits. +//! * In fixed form the result always contains a `.` (so `2.0`, not `2`). +//! +//! We use `ryu` to get the shortest round-trip decimal digits, then +//! reshape the output to match Python. + +pub fn py_repr_f64(x: f64) -> String { + if x.is_nan() { + return "nan".to_string(); + } + if x.is_infinite() { + return if x > 0.0 { "inf".into() } else { "-inf".into() }; + } + if x == 0.0 { + return if x.is_sign_negative() { "-0.0".into() } else { "0.0".into() }; + } + + let abs = x.abs(); + let use_scientific = abs < 1e-4 || abs >= 1e16; + + // Decompose into a normalized (mantissa, exponent) pair from ryu's + // shortest round-trip output. ryu may emit either "123.456" or + // "1.23e-5"; unify the two by computing the decimal exponent of the + // first significant digit. + let mut buf = ryu::Buffer::new(); + let ryu_str = buf.format(x); + + let (digits, ryu_exp) = decompose_ryu(ryu_str); + + if use_scientific { + format_scientific(x.is_sign_negative(), &digits, ryu_exp) + } else { + format_fixed(x.is_sign_negative(), &digits, ryu_exp) + } +} + +/// Break ryu's output (e.g. `"12.34"`, `"1.23e-5"`) into a string of +/// significant digits (no leading zeros, no decimal point) and the +/// decimal exponent `e` such that `x = 0. * 10^(e+1)`. +/// +/// Equivalently, the first significant digit represents `10^e`. +fn decompose_ryu(s: &str) -> (String, i32) { + let s = s.trim_start_matches('-'); + let (mantissa_part, ryu_exp) = match s.find('e') { + Some(i) => { + let exp: i32 = s[i + 1..].parse().expect("ryu exponent should parse"); + (&s[..i], exp) + } + None => (s, 0), + }; + + // Split mantissa on '.', count digits before/after. + let (int_part, frac_part) = match mantissa_part.find('.') { + Some(i) => (&mantissa_part[..i], &mantissa_part[i + 1..]), + None => (mantissa_part, ""), + }; + + // All digits, in order. + let mut digits: String = int_part.chars().chain(frac_part.chars()).collect(); + + // Position of the decimal point if we interpret `digits` as + // "int_part . frac_part". That point lands at index `int_part.len()`. + // + // The first significant digit sits at index `leading_zeros` in + // `digits`; removing leading zeros shifts the implicit decimal point. + let leading_zeros = digits.chars().take_while(|&c| c == '0').count(); + if leading_zeros == digits.len() { + // Pure zero — caller should have handled this, but be safe. + return ("0".into(), 0); + } + digits.drain(..leading_zeros); + + // Exponent of the first significant digit: it's originally at + // position `leading_zeros`, the decimal point is at position + // `int_part.len()`, and ryu applied an extra `ryu_exp`. + // + // If there were N integer digits, the leading digit originally + // represented 10^(N-1). After removing `leading_zeros` from the + // front, the new leading digit represents 10^(N-1-leading_zeros), + // then scaled by ryu_exp. + let exp = (int_part.len() as i32 - 1) - (leading_zeros as i32) + ryu_exp; + + // Strip trailing zeros from the significant digits — shortest round + // trip shouldn't emit them, but be defensive. + while digits.len() > 1 && digits.ends_with('0') { + digits.pop(); + } + + (digits, exp) +} + +fn format_scientific(negative: bool, digits: &str, exp: i32) -> String { + let sign = if negative { "-" } else { "" }; + // Python strips a trailing ".0" but keeps real fractional digits. + let mantissa = if digits.len() == 1 { + digits.to_string() + } else { + format!("{}.{}", &digits[..1], &digits[1..]) + }; + let exp_sign = if exp < 0 { '-' } else { '+' }; + format!("{}{}e{}{:02}", sign, mantissa, exp_sign, exp.abs()) +} + +fn format_fixed(negative: bool, digits: &str, exp: i32) -> String { + let sign = if negative { "-" } else { "" }; + let body = if exp >= 0 { + let int_digits = exp as usize + 1; + if digits.len() <= int_digits { + // Need to pad with zeros on the right, then add ".0". + let pad = int_digits - digits.len(); + let mut s = String::with_capacity(int_digits + 2); + s.push_str(digits); + for _ in 0..pad { + s.push('0'); + } + s.push_str(".0"); + s + } else { + let (int_part, frac_part) = digits.split_at(int_digits); + format!("{}.{}", int_part, frac_part) + } + } else { + // exp is negative: result is 0. + let leading = (-exp - 1) as usize; + let mut s = String::with_capacity(2 + leading + digits.len()); + s.push_str("0."); + for _ in 0..leading { + s.push('0'); + } + s.push_str(digits); + s + }; + format!("{}{}", sign, body) +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn matches_python_str_repr() { + // These are the values we've observed in the fixtures plus a + // few representative edge cases — each left side is what + // Python 3's `str(x)` produces. + let cases: &[(f64, &str)] = &[ + (2.0, "2.0"), + (0.1, "0.1"), + (100.0, "100.0"), + (226.18, "226.18"), + (0.000002, "2e-06"), + (55.9349375, "55.9349375"), + (120.0, "120.0"), + (5.0, "5.0"), + (-2.0, "-2.0"), + (0.0, "0.0"), + (1e16, "1e+16"), + (1e-5, "1e-05"), + (0.0001, "0.0001"), + ]; + for (x, expected) in cases { + let got = py_repr_f64(*x); + assert_eq!(got, *expected, "py_repr_f64({})", x); + } + } +} diff --git a/rust/massql-parser/src/transform.rs b/rust/massql-parser/src/transform.rs new file mode 100644 index 0000000..71cea1f --- /dev/null +++ b/rust/massql-parser/src/transform.rs @@ -0,0 +1,672 @@ +//! Walks the pest parse tree and emits a `serde_json::Value` whose +//! shape matches `MassQLToJSON().transform(...)` in +//! `massql/msql_parser.py`. +//! +//! The goal is byte-identical output from `serde_json::to_string_pretty` +//! vs Python's `json.dumps(..., sort_keys=True, indent=4)` on the same +//! query. Every deviation we cared about is called out inline. + +use pest::iterators::Pair; +use pest::Parser; +use serde_json::{json, Map, Value}; +use thiserror::Error; + +use crate::grammar::{MsqlParser, Rule}; +use crate::masses::{aminoacid_delta_mass, formula_mass, peptide_mass}; +use crate::py_float::py_repr_f64; + +#[derive(Debug, Error)] +pub enum ParseError { + #[error("parse error: {0}")] + Pest(Box>), + #[error("semantic error: {0}")] + Semantic(String), +} + +impl From> for ParseError { + fn from(e: pest::error::Error) -> Self { + ParseError::Pest(Box::new(e)) + } +} + +/// Parse a MassQL query string. Returns the same JSON shape as the +/// Python `parse_msql` — use `serde_json::to_string_pretty` on the +/// result to reproduce the reference fixtures byte-for-byte. +pub fn parse_msql(input: &str) -> Result { + let cleaned = strip_comments(input); + + let mut pairs = MsqlParser::parse(Rule::statement, &cleaned)?; + let statement = pairs.next().expect("statement rule matched"); + let mut out = transform_statement(statement)?; + out.as_object_mut() + .unwrap() + .insert("query".into(), Value::String(cleaned)); + Ok(out) +} + +/// Mirror of the comment/blank-line stripping in Python `parse_msql`: +/// split on `\n`, `lstrip` each line, drop empties, chop everything at +/// the first `#`, `lstrip` again, drop new empties, rejoin with `\n`. +/// +/// NOTE: trailing whitespace is preserved — several reference fixtures +/// include a trailing space in `"query"`. +fn strip_comments(input: &str) -> String { + input + .split('\n') + .map(|s| s.trim_start().to_string()) + .filter(|s| !s.is_empty()) + .map(|s| { + s.split('#') + .next() + .unwrap() + .trim_start() + .to_string() + }) + .filter(|s| !s.is_empty()) + .collect::>() + .join("\n") +} + +// ==================== statement / querytype ==================== + +fn transform_statement(pair: Pair) -> Result { + let mut inner = pair.into_inner().peekable(); + + // Skip the query keyword. + let qk = inner.next().unwrap(); + debug_assert_eq!(qk.as_rule(), Rule::querykeyword); + + let querytype = transform_querytype(inner.next().unwrap())?; + + let mut conditions: Vec = Vec::new(); + + while let Some(peek) = inner.peek() { + match peek.as_rule() { + Rule::wherekeyword => { + inner.next(); + while let Some(p) = inner.peek() { + if p.as_rule() == Rule::wherefullcondition { + let pair = inner.next().unwrap(); + let subconds = + transform_fullcondition(pair, Rule::wherefullcondition, "where")?; + conditions.extend(subconds); + } else { + break; + } + } + } + Rule::filterkeyword => { + inner.next(); + while let Some(p) = inner.peek() { + if p.as_rule() == Rule::filterfullcondition { + let pair = inner.next().unwrap(); + let subconds = + transform_fullcondition(pair, Rule::filterfullcondition, "filter")?; + conditions.extend(subconds); + } else { + break; + } + } + } + Rule::EOI => { + inner.next(); + } + _ => { + inner.next(); + } + } + } + + let mut out = Map::new(); + out.insert("querytype".into(), querytype); + out.insert("conditions".into(), Value::Array(conditions)); + Ok(Value::Object(out)) +} + +fn transform_querytype(pair: Pair) -> Result { + let inner: Vec> = pair.into_inner().collect(); + let mut map = Map::new(); + + if inner.len() == 1 { + // Just a bare datams1/ms2 data token. + map.insert("function".into(), Value::Null); + map.insert("datatype".into(), Value::String(rule_data_name(inner[0].as_rule()))); + } else { + // function ~ data[ ~ "," ~ param ~ "=" ~ floating ] + let func_pair = &inner[0]; + debug_assert_eq!(func_pair.as_rule(), Rule::function); + let func_inner = func_pair.clone().into_inner().next().unwrap(); + map.insert( + "function".into(), + Value::String(rule_data_name(func_inner.as_rule())), + ); + map.insert( + "datatype".into(), + Value::String(rule_data_name(inner[1].as_rule())), + ); + // Lark's transformer ignores the optional TOLERANCE param when + // building the dict — we do the same. It's parsed but not stored. + } + + Ok(Value::Object(map)) +} + +fn rule_data_name(rule: Rule) -> String { + match rule { + Rule::datams1data => "datams1data".into(), + Rule::datams2data => "datams2data".into(), + Rule::functionscannum => "functionscannum".into(), + Rule::functionscansum => "functionscansum".into(), + Rule::functionscanrangesum => "functionscanrangesum".into(), + Rule::functionscanmz => "functionscanmz".into(), + Rule::functionscaninfo => "functionscaninfo".into(), + Rule::functionscanmaxint => "functionscanmaxint".into(), + other => format!("{:?}", other), + } +} + +// ==================== wherefullcondition / filterfullcondition ==================== + +fn transform_fullcondition( + pair: Pair, + single_rule_outer: Rule, + ctype: &str, +) -> Result, ParseError> { + // Grammar: wherefullcondition = where_single ("AND" where_single)* + let inner_rule_single = match single_rule_outer { + Rule::wherefullcondition => Rule::where_single, + Rule::filterfullcondition => Rule::filter_single, + _ => unreachable!(), + }; + let mut out = Vec::new(); + for p in pair.into_inner() { + match p.as_rule() { + r if r == inner_rule_single => { + let cond = transform_single(p, ctype)?; + out.push(cond); + } + Rule::booleanandconjunction => {} // flattened + _ => {} + } + } + Ok(out) +} + +fn transform_single(pair: Pair, ctype: &str) -> Result { + // where_single / filter_single: condition (":" qualifier)? + let mut inner = pair.into_inner(); + let cond_pair = inner.next().unwrap(); + let mut condition = transform_condition(cond_pair)?; + + if let Some(qual_pair) = inner.next() { + let qualifier = transform_qualifier(qual_pair)?; + condition + .as_object_mut() + .unwrap() + .insert("qualifiers".into(), qualifier); + } + condition + .as_object_mut() + .unwrap() + .insert("conditiontype".into(), Value::String(ctype.into())); + Ok(condition) +} + +// ==================== condition ==================== + +fn transform_condition(pair: Pair) -> Result { + let mut inner = pair.into_inner(); + let first = inner.next().unwrap(); + match first.as_rule() { + Rule::xcondition => { + // X = (xrange|xdefect)(min=..., max=...) + let _equal = inner.next().unwrap(); + let xfn = inner.next().unwrap(); // xfunction wrapping xrange|xdefect + let xfn_inner = xfn.into_inner().next().unwrap(); + let min_expr = transform_numexpr(inner.next().unwrap())?; + let max_expr = transform_numexpr(inner.next().unwrap())?; + + let mut map = Map::new(); + map.insert("type".into(), Value::String("xcondition".into())); + match xfn_inner.as_rule() { + Rule::xdefect => { + map.insert("mindefect".into(), coerce_to_float(&min_expr)?); + map.insert("maxdefect".into(), coerce_to_float(&max_expr)?); + } + Rule::xrange => { + map.insert("min".into(), coerce_to_float(&min_expr)?); + map.insert("max".into(), coerce_to_float(&max_expr)?); + } + _ => unreachable!(), + } + Ok(Value::Object(map)) + } + Rule::mobilitycondition => { + let _equal = inner.next().unwrap(); + let _mobfn = inner.next().unwrap(); + let min_expr = transform_numexpr(inner.next().unwrap())?; + let max_expr = transform_numexpr(inner.next().unwrap())?; + let mut map = Map::new(); + map.insert("type".into(), Value::String("mobilitycondition".into())); + // Unlike xcondition, mobility preserves the raw numerical + // expression (string if it contains a variable, number otherwise). + map.insert("min".into(), min_expr); + map.insert("max".into(), max_expr); + Ok(Value::Object(map)) + } + Rule::polaritycondition => { + let _equal = inner.next().unwrap(); + let pol = inner.next().unwrap(); + let pol_name = match pol.as_rule() { + Rule::positivepolarity => "positivepolarity", + Rule::negativepolarity => "negativepolarity", + _ => unreachable!(), + }; + let mut map = Map::new(); + map.insert("type".into(), Value::String("polaritycondition".into())); + map.insert( + "value".into(), + Value::Array(vec![Value::String(pol_name.into())]), + ); + Ok(Value::Object(map)) + } + Rule::conditionfields => { + let field_name = condition_field_name(&first); + let _equal = inner.next().unwrap(); + let rhs = inner.next().unwrap(); + + let value = match rhs.as_rule() { + Rule::wildcard => Value::Array(vec![Value::String("ANY".into())]), + Rule::numericalexpressionwithor => transform_numexpr_or(rhs)?, + Rule::numericalexpression => { + let v = transform_numexpr(rhs)?; + Value::Array(vec![v]) + } + Rule::statement => { + // Nested statement — not used by current fixtures. + return Err(ParseError::Semantic( + "nested statement inside condition is not yet supported".into(), + )); + } + other => { + return Err(ParseError::Semantic(format!( + "unexpected rhs in condition: {:?}", + other + ))) + } + }; + + let mut map = Map::new(); + map.insert("type".into(), Value::String(field_name)); + map.insert("value".into(), value); + Ok(Value::Object(map)) + } + other => Err(ParseError::Semantic(format!( + "unexpected condition head: {:?}", + other + ))), + } +} + +fn condition_field_name(pair: &Pair) -> String { + let inner = pair.clone().into_inner().next().unwrap(); + match inner.as_rule() { + Rule::ms2productcondition => "ms2productcondition".into(), + Rule::ms2precursorcondition => "ms2precursorcondition".into(), + Rule::ms2neutrallosscondition => "ms2neutrallosscondition".into(), + Rule::ms1mzcondition => "ms1mzcondition".into(), + Rule::rtmincondition => "rtmincondition".into(), + Rule::rtmaxcondition => "rtmaxcondition".into(), + Rule::scanmincondition => "scanmincondition".into(), + Rule::scanmaxcondition => "scanmaxcondition".into(), + Rule::chargecondition => "chargecondition".into(), + other => format!("{:?}", other), + } +} + +fn coerce_to_float(v: &Value) -> Result { + // xcondition always wraps via float() in Python; a string here would + // have meant a variable leaked through, which is a semantic error. + match v { + Value::Number(n) => Ok(Value::Number(n.clone())), + _ => Err(ParseError::Semantic(format!( + "xcondition range needs a numeric value, got {:?}", + v + ))), + } +} + +// ==================== qualifier ==================== + +fn transform_qualifier(pair: Pair) -> Result { + // qualifier: qualifier_atom (":" qualifier_atom)* + // Merge all atom dicts into one. + let mut merged = Map::new(); + merged.insert("type".into(), Value::String("qualifier".into())); + for atom in pair.into_inner() { + if atom.as_rule() != Rule::qualifier_atom { + continue; + } + let atom_map = transform_qualifier_atom(atom)?; + for (k, v) in atom_map { + if k == "type" { + continue; // keep the outer type field + } + merged.insert(k, v); + } + } + Ok(Value::Object(merged)) +} + +fn transform_qualifier_atom(pair: Pair) -> Result, ParseError> { + let mut inner = pair.into_inner().peekable(); + let head = inner.next().unwrap(); + + let mut map = Map::new(); + + match head.as_rule() { + Rule::qualifierintensityreference => { + let mut body = Map::new(); + body.insert( + "name".into(), + Value::String("qualifierintensityreference".into()), + ); + map.insert("qualifierintensityreference".into(), Value::Object(body)); + } + Rule::qualifierexclude => { + let mut body = Map::new(); + body.insert("name".into(), Value::String("qualifierexcluded".into())); + map.insert("qualifierexcluded".into(), Value::Object(body)); + } + Rule::qualifiermassdefect => { + // qualifiermassdefect equal xdefect (min=..., max=...) + let _equal = inner.next().unwrap(); + let _xdefect = inner.next().unwrap(); + let min_v = transform_numexpr(inner.next().unwrap())?; + let max_v = transform_numexpr(inner.next().unwrap())?; + let mut body = Map::new(); + body.insert("name".into(), Value::String("qualifiermassdefect".into())); + body.insert("min".into(), min_v); + body.insert("max".into(), max_v); + map.insert("qualifiermassdefect".into(), Value::Object(body)); + } + Rule::qualifiercardinality => { + let _equal = inner.next().unwrap(); + let _xrange = inner.next().unwrap(); + let min_v = transform_numexpr(inner.next().unwrap())?; + let max_v = transform_numexpr(inner.next().unwrap())?; + let mut body = Map::new(); + body.insert("name".into(), Value::String("qualifiercardinality".into())); + body.insert("min".into(), min_v); + body.insert("max".into(), max_v); + map.insert("qualifiercardinality".into(), Value::Object(body)); + } + Rule::qualifierotherscan => { + let _equal = inner.next().unwrap(); + let _rtrange = inner.next().unwrap(); + let min_v = transform_numexpr(inner.next().unwrap())?; + let max_v = transform_numexpr(inner.next().unwrap())?; + let mut body = Map::new(); + body.insert("name".into(), Value::String("qualifierotherscan".into())); + body.insert("min".into(), min_v); + body.insert("max".into(), max_v); + map.insert("qualifierotherscan".into(), Value::Object(body)); + } + Rule::qualifierfields => { + let qname = qualifier_field_name(&head); + let op = inner.next().unwrap(); + let comparator = match op.as_rule() { + Rule::equal => "equal", + Rule::greaterthan => "greaterthan", + Rule::lessthan => "lessthan", + _ => unreachable!(), + }; + let value = transform_numexpr(inner.next().unwrap())?; + + let mut body = Map::new(); + body.insert("name".into(), Value::String(qname.clone())); + body.insert("comparator".into(), Value::String(comparator.into())); + if qname == "qualifierppmtolerance" { + body.insert("unit".into(), Value::String("ppm".into())); + } else if qname == "qualifiermztolerance" { + body.insert("unit".into(), Value::String("mz".into())); + } + + // INTENSITYMATCH keeps the raw numerical-expression value + // (possibly a string with X/Y); everything else forces float. + if qname == "qualifierintensitymatch" { + body.insert("value".into(), value); + } else { + body.insert("value".into(), coerce_to_float(&value)?); + } + + map.insert(qname, Value::Object(body)); + } + other => { + return Err(ParseError::Semantic(format!( + "unexpected qualifier_atom head: {:?}", + other + ))) + } + } + + Ok(map) +} + +fn qualifier_field_name(pair: &Pair) -> String { + let inner = pair.clone().into_inner().next().unwrap(); + match inner.as_rule() { + Rule::qualifiermztolerance => "qualifiermztolerance".into(), + Rule::qualifierppmtolerance => "qualifierppmtolerance".into(), + Rule::qualifierintensitypercent => "qualifierintensitypercent".into(), + Rule::qualifierintensityticpercent => "qualifierintensityticpercent".into(), + Rule::qualifierintensityvalue => "qualifierintensityvalue".into(), + Rule::qualifierintensitymatch => "qualifierintensitymatch".into(), + Rule::qualifierintensitytolpercent => "qualifierintensitytolpercent".into(), + other => format!("{:?}", other), + } +} + +// ==================== numerical expressions ==================== + +/// Represents a numerical expression while we build it up: either a +/// concrete float value (no X/Y anywhere in the subtree) or a string +/// that reproduces the expression with Python `str(float)` formatting. +#[derive(Debug, Clone)] +enum NumExpr { + Value(f64), + Str(String), +} + +impl NumExpr { + fn to_json(&self) -> Value { + match self { + NumExpr::Value(v) => json!(*v), + NumExpr::Str(s) => Value::String(s.clone()), + } + } + + fn stringify(&self) -> String { + match self { + NumExpr::Value(v) => py_repr_f64(*v), + NumExpr::Str(s) => s.clone(), + } + } + + fn has_variable(&self) -> bool { + match self { + NumExpr::Value(_) => false, + NumExpr::Str(s) => s.contains('X') || s.contains('Y'), + } + } +} + +fn transform_numexpr(pair: Pair) -> Result { + let expr = eval_numexpr(pair)?; + Ok(expr.to_json()) +} + +fn transform_numexpr_or(pair: Pair) -> Result { + // numericalexpressionwithor = numericalexpression (OR numericalexpression)* + let mut list = Vec::new(); + for p in pair.into_inner() { + if p.as_rule() == Rule::numericalexpression { + let v = eval_numexpr(p)?; + list.push(v.to_json()); + } + } + Ok(Value::Array(list)) +} + +fn eval_numexpr(pair: Pair) -> Result { + debug_assert_eq!(pair.as_rule(), Rule::numericalexpression); + let parts: Vec> = pair.into_inner().collect(); + + let first_term = eval_term(parts[0].clone())?; + if parts.len() == 1 { + return Ok(first_term); + } + + // Chain of (op, term) pairs. Match Python's behavior: if ANY piece + // contains a variable, emit as a concatenated string (no eval); + // otherwise evaluate left-to-right into a single f64. + let mut ops_terms: Vec<(Rule, NumExpr)> = Vec::new(); + let mut i = 1; + while i + 1 < parts.len() + 1 && i < parts.len() { + let op = parts[i].as_rule(); + let term = eval_term(parts[i + 1].clone())?; + ops_terms.push((op, term)); + i += 2; + } + + let any_var = first_term.has_variable() || ops_terms.iter().any(|(_, t)| t.has_variable()); + + if any_var { + let mut out = first_term.stringify(); + for (op, term) in &ops_terms { + out.push_str(op_char(*op)); + out.push_str(&term.stringify()); + } + Ok(NumExpr::Str(out)) + } else { + let mut acc = to_f64(&first_term); + for (op, term) in ops_terms { + let v = to_f64(&term); + acc = match op { + Rule::plus => acc + v, + Rule::minus => acc - v, + _ => unreachable!(), + }; + } + Ok(NumExpr::Value(acc)) + } +} + +fn eval_term(pair: Pair) -> Result { + debug_assert_eq!(pair.as_rule(), Rule::term); + let parts: Vec> = pair.into_inner().collect(); + + let first_factor = eval_factor(parts[0].clone())?; + if parts.len() == 1 { + return Ok(first_factor); + } + + let mut ops_factors: Vec<(Rule, NumExpr)> = Vec::new(); + let mut i = 1; + while i < parts.len() { + let op = parts[i].as_rule(); + let fac = eval_factor(parts[i + 1].clone())?; + ops_factors.push((op, fac)); + i += 2; + } + + let any_var = first_factor.has_variable() || ops_factors.iter().any(|(_, f)| f.has_variable()); + + if any_var { + let mut out = first_factor.stringify(); + for (op, fac) in &ops_factors { + out.push_str(op_char(*op)); + out.push_str(&fac.stringify()); + } + Ok(NumExpr::Str(out)) + } else { + let mut acc = to_f64(&first_factor); + for (op, fac) in ops_factors { + let v = to_f64(&fac); + acc = match op { + Rule::multiply => acc * v, + Rule::divide => acc / v, + _ => unreachable!(), + }; + } + Ok(NumExpr::Value(acc)) + } +} + +fn eval_factor(pair: Pair) -> Result { + debug_assert_eq!(pair.as_rule(), Rule::factor); + let inner = pair.into_inner().next().unwrap(); + match inner.as_rule() { + Rule::floating => { + let v: f64 = inner.as_str().parse().map_err(|e| { + ParseError::Semantic(format!("bad float literal {:?}: {}", inner.as_str(), e)) + })?; + Ok(NumExpr::Value(v)) + } + Rule::variable => Ok(NumExpr::Str(inner.as_str().to_string())), + Rule::factor_parens => { + let inner_expr = inner.into_inner().next().unwrap(); + let sub = eval_numexpr(inner_expr)?; + // factor_parens always wraps the string form in parens to + // preserve grouping when we emit. + match sub { + NumExpr::Value(v) => Ok(NumExpr::Value(v)), + NumExpr::Str(s) => Ok(NumExpr::Str(format!("({})", s))), + } + } + Rule::formula_expr => { + let formula = inner.into_inner().next().unwrap().as_str(); + let mass = formula_mass(formula).map_err(ParseError::Semantic)?; + Ok(NumExpr::Value(mass)) + } + Rule::aminoaciddelta_expr => { + let aa = inner.into_inner().next().unwrap().as_str(); + let mass = aminoacid_delta_mass(aa).map_err(ParseError::Semantic)?; + Ok(NumExpr::Value(mass)) + } + Rule::peptide_expr => { + let mut it = inner.into_inner(); + let pep = it.next().unwrap().as_str(); + let charge: u32 = it.next().unwrap().as_str().parse().unwrap(); + let ion = it.next().unwrap().as_str().chars().next().unwrap(); + let mass = peptide_mass(pep, ion, charge).map_err(ParseError::Semantic)?; + Ok(NumExpr::Value(mass)) + } + other => Err(ParseError::Semantic(format!( + "unexpected factor inner: {:?}", + other + ))), + } +} + +fn to_f64(e: &NumExpr) -> f64 { + match e { + NumExpr::Value(v) => *v, + NumExpr::Str(_) => { + // Unreachable if `has_variable` is consulted first; we only + // evaluate numerically when no variable is present. + panic!("to_f64 called on a string NumExpr — should have gone down the string path"); + } + } +} + +fn op_char(rule: Rule) -> &'static str { + match rule { + Rule::plus => "+", + Rule::minus => "-", + Rule::multiply => "*", + Rule::divide => "/", + _ => panic!("not an operator rule: {:?}", rule), + } +} + diff --git a/rust/massql-parser/tests/fixture_parity.rs b/rust/massql-parser/tests/fixture_parity.rs new file mode 100644 index 0000000..558dc02 --- /dev/null +++ b/rust/massql-parser/tests/fixture_parity.rs @@ -0,0 +1,156 @@ +//! Fixture-parity test: for every query in `tests/test_queries.txt`, +//! parse with the Rust implementation and compare the pretty-printed +//! JSON to the matching `tests/reference_parses/*.json` produced by +//! the Python reference parser. +//! +//! The file name is derived identically to the Python test: +//! * `pathvalidate.sanitize_filename` on the query +//! * replace " ", "=", "(", ")" with "_" +//! * truncate to 50 chars +//! * append `"___" + md5(query).hexdigest() + ".json"` + +use std::fs; +use std::path::{Path, PathBuf}; + +use massql_parser::parse_msql; +use serde::Serialize; +use serde_json::ser::{PrettyFormatter, Serializer}; + +/// Match Python `json.dumps(obj, sort_keys=True, indent=4)`: 4-space +/// indent, with keys in sorted order (serde_json's default +/// `Map` is already sorted — it's a `BTreeMap` when the +/// `preserve_order` feature is off). +fn to_python_json(v: &serde_json::Value) -> String { + let mut buf = Vec::new(); + let formatter = PrettyFormatter::with_indent(b" "); + let mut ser = Serializer::with_formatter(&mut buf, formatter); + v.serialize(&mut ser).unwrap(); + String::from_utf8(buf).unwrap() +} + +fn repo_root() -> PathBuf { + // Crate is at /rust/massql-parser; walk up two levels. + Path::new(env!("CARGO_MANIFEST_DIR")) + .parent() + .unwrap() + .parent() + .unwrap() + .to_path_buf() + } + +/// Python's `pathvalidate.sanitize_filename` strips `/`, `\`, `:`, `*`, +/// `?`, `"`, `<`, `>`, `|` plus control chars and a few NTFS-reserved +/// names. For our inputs only `:`, `<`, `>` matter. +fn sanitize_filename(s: &str) -> String { + s.chars() + .filter(|c| !matches!(c, '/' | '\\' | ':' | '*' | '?' | '"' | '<' | '>' | '|')) + .filter(|c| !c.is_control()) + .collect() +} + +fn fixture_filename(query: &str) -> String { + let hash = format!("{:x}", md5::compute(query.as_bytes())); + let mut base = sanitize_filename(query); + base = base + .replace(' ', "_") + .replace('=', "_") + .replace('(', "_") + .replace(')', "_"); + if base.len() > 50 { + base.truncate(50); + } + format!("{}___{}.json", base, hash) +} + +#[test] +fn parses_match_python_reference() { + let root = repo_root(); + let queries_path = root.join("tests/test_queries.txt"); + let reference_dir = root.join("tests/reference_parses"); + + let queries = fs::read_to_string(&queries_path) + .unwrap_or_else(|e| panic!("read {}: {}", queries_path.display(), e)); + + let mut failures: Vec = Vec::new(); + let mut count = 0; + + for line in queries.lines() { + // Python: `line.rstrip()` — strip trailing whitespace incl. \r + let query = line.trim_end(); + if query.is_empty() { + continue; + } + count += 1; + + let parsed = match parse_msql(query) { + Ok(v) => v, + Err(e) => { + failures.push(format!("PARSE ERROR [{}]: {}", query, e)); + continue; + } + }; + + let got = to_python_json(&parsed); + + let filename = fixture_filename(query); + let ref_path = reference_dir.join(&filename); + let expected = match fs::read_to_string(&ref_path) { + Ok(s) => s, + Err(e) => { + failures.push(format!( + "MISSING FIXTURE [{}]: {}\n query: {}", + ref_path.display(), + e, + query + )); + continue; + } + }; + + if got != expected { + // First few diff lines help pinpoint the issue without + // drowning stdout. + let diff = simple_diff(&expected, &got); + failures.push(format!( + "MISMATCH {}\n query: {}\n{}", + filename, query, diff + )); + } + } + + assert!(count > 0, "no queries found in {}", queries_path.display()); + + if !failures.is_empty() { + eprintln!( + "\n{}/{} fixtures failed:\n", + failures.len(), + count + ); + for f in &failures { + eprintln!("{}\n", f); + } + panic!("{} fixture mismatches", failures.len()); + } +} + +fn simple_diff(expected: &str, got: &str) -> String { + let exp_lines: Vec<&str> = expected.lines().collect(); + let got_lines: Vec<&str> = got.lines().collect(); + let mut out = String::new(); + let max = exp_lines.len().max(got_lines.len()); + let mut shown = 0; + for i in 0..max { + let e = exp_lines.get(i).copied().unwrap_or(""); + let g = got_lines.get(i).copied().unwrap_or(""); + if e != g { + out.push_str(&format!(" [{}] - {}\n", i, e)); + out.push_str(&format!(" [{}] + {}\n", i, g)); + shown += 1; + if shown >= 8 { + out.push_str(" ... (more diffs truncated)\n"); + break; + } + } + } + out +} diff --git a/rust/massql-translator/Cargo.toml b/rust/massql-translator/Cargo.toml new file mode 100644 index 0000000..4443528 --- /dev/null +++ b/rust/massql-translator/Cargo.toml @@ -0,0 +1,11 @@ +[package] +name = "massql-translator" +version.workspace = true +edition.workspace = true +license.workspace = true +description = "MassQL parsed-query → natural-language explainer" + +[dependencies] +massql-parser = { path = "../massql-parser" } +serde_json = "1" +thiserror = "1" diff --git a/rust/massql-translator/src/lib.rs b/rust/massql-translator/src/lib.rs new file mode 100644 index 0000000..fa336a6 --- /dev/null +++ b/rust/massql-translator/src/lib.rs @@ -0,0 +1,392 @@ +//! Rust port of `massql/msql_translator.py` — turns a parsed MassQL +//! query into a plain-language description. +//! +//! Scope: English only for now. The Python module supports nine +//! languages, but the structure (dispatch on condition type, glue +//! qualifiers in with a "with" clause) is identical; other languages +//! can be added mechanically by extending [`Lang`] and the string +//! tables. [`translate_query`] returns a `semantic` error for +//! languages we haven't wired up yet so callers can tell the +//! difference between "unsupported" and a silent English fallback. + +use massql_parser::parse_msql; +use serde_json::Value; +use thiserror::Error; + +#[derive(Debug, Clone, Copy, Default, PartialEq, Eq)] +pub enum Lang { + #[default] + English, +} + +impl Lang { + pub fn from_str(s: &str) -> Result { + match s.to_ascii_lowercase().as_str() { + "english" | "en" => Ok(Lang::English), + other => Err(TranslateError::UnsupportedLang(other.to_string())), + } + } +} + +#[derive(Debug, Error)] +pub enum TranslateError { + #[error("parse: {0}")] + Parse(String), + #[error("language {0:?} not supported in the Rust port (English only for now)")] + UnsupportedLang(String), + #[error("semantic: {0}")] + Semantic(String), +} + +/// Parse + translate in one step. Mirrors Python's `translate_query`. +pub fn translate_query(query: &str, lang: Lang) -> Result { + let parsed = parse_msql(query).map_err(|e| TranslateError::Parse(e.to_string()))?; + translate_parsed(&parsed, lang) +} + +/// Translate an already-parsed query value. +pub fn translate_parsed(parsed: &Value, lang: Lang) -> Result { + let mut sentences: Vec = Vec::new(); + + let querytype = parsed + .get("querytype") + .ok_or_else(|| TranslateError::Semantic("missing querytype".into()))?; + sentences.push(translate_querytype(querytype, lang)); + + let conditions = parsed + .get("conditions") + .and_then(|v| v.as_array()) + .cloned() + .unwrap_or_default(); + if !conditions.is_empty() { + sentences.push(match lang { + Lang::English => "The following conditions are applied to find scans in the mass spec data.".into(), + }); + } + for cond in &conditions { + sentences.push(translate_condition(cond, lang)); + } + Ok(sentences.join("\n")) +} + +fn ms_level(querytype: &Value) -> &'static str { + match querytype.get("datatype").and_then(|v| v.as_str()) { + Some("datams2data") => "MS2", + _ => "MS1", + } +} + +fn translate_querytype(querytype: &Value, lang: Lang) -> String { + let level = ms_level(querytype); + let function = querytype.get("function").and_then(|v| v.as_str()); + match (lang, function) { + (Lang::English, Some("functionscaninfo")) => { + format!("Returning the scan information on {}.", level) + } + (Lang::English, Some("functionscansum")) => { + format!("Returning the summed scan on {}.", level) + } + (Lang::English, Some("functionscannum")) => { + format!("Returning the scan numbers on {}.", level) + } + (Lang::English, Some("functionscanmz")) => { + format!("Returning the m/z of each matching {} spectrum.", level) + } + (Lang::English, Some("functionscanmaxint")) => { + format!("Returning the most intense peaks per {} scan.", level) + } + (Lang::English, Some("functionscanrangesum")) => { + format!("Returning the summed intensity by m/z bin on {}.", level) + } + (Lang::English, None) => { + format!("Returning all {} peak rows.", level) + } + (Lang::English, Some(other)) => { + format!("Running function `{}` on {}.", other, level) + } + } +} + +// ==================== conditions ==================== + +fn translate_condition(cond: &Value, lang: Lang) -> String { + let qualifiers_part = cond + .get("qualifiers") + .map(|q| { + let preposition = match lang { + Lang::English => "with", + }; + format!(" {} {}", preposition, translate_qualifiers(q, lang)) + }) + .unwrap_or_default(); + + let ctype = cond.get("type").and_then(|v| v.as_str()).unwrap_or(""); + let values_str = || joined_values(cond); + + match ctype { + "ms2productcondition" => match lang { + Lang::English => format!( + "Finding MS2 peak at m/z {}{}.", + values_str(), + qualifiers_part + ), + }, + "ms2neutrallosscondition" => match lang { + Lang::English => format!( + "Finding MS2 neutral loss peak at m/z {}{}.", + values_str(), + qualifiers_part + ), + }, + "ms1mzcondition" => match lang { + Lang::English => format!( + "Finding MS1 peak at m/z {}{}.", + values_str(), + qualifiers_part + ), + }, + "ms2precursorcondition" => match lang { + Lang::English => format!( + "Finding MS2 spectra with a precursor m/z {}{}.", + values_str(), + qualifiers_part + ), + }, + "polaritycondition" => match lang { + Lang::English => { + let pol = cond + .get("value") + .and_then(|v| v.as_array()) + .and_then(|a| a.first()) + .and_then(|v| v.as_str()) + .unwrap_or(""); + let human = match pol { + "positivepolarity" => "positive", + "negativepolarity" => "negative", + _ => pol, + }; + format!("Restricting to {} polarity scans.", human) + } + }, + "rtmincondition" => match lang { + Lang::English => format!( + "Keeping scans with retention time greater than {} minutes.", + single_value(cond) + ), + }, + "rtmaxcondition" => match lang { + Lang::English => format!( + "Keeping scans with retention time less than {} minutes.", + single_value(cond) + ), + }, + "scanmincondition" => match lang { + Lang::English => format!( + "Keeping scans with scan number at least {}.", + single_value(cond) + ), + }, + "scanmaxcondition" => match lang { + Lang::English => format!( + "Keeping scans with scan number at most {}.", + single_value(cond) + ), + }, + "chargecondition" => match lang { + Lang::English => format!("Requiring precursor charge {}.", single_value(cond)), + }, + "mobilitycondition" => match lang { + Lang::English => { + let (min, max) = range_bounds(cond); + format!("Keeping scans with ion mobility between {} and {}.", min, max) + } + }, + "xcondition" => match lang { + Lang::English => { + if cond.get("min").is_some() && cond.get("max").is_some() { + let (min, max) = range_bounds(cond); + format!("Restricting the variable X to values between {} and {}.", min, max) + } else if cond.get("mindefect").is_some() && cond.get("maxdefect").is_some() { + let min = cond + .get("mindefect") + .map(|v| v.to_string()) + .unwrap_or_default(); + let max = cond + .get("maxdefect") + .map(|v| v.to_string()) + .unwrap_or_default(); + format!( + "Restricting the variable X so its mass defect is between {} and {}.", + min, max + ) + } else { + "Introducing an X-variable condition.".into() + } + } + }, + other => match lang { + Lang::English => format!("Unhandled condition `{}`.", other), + }, + } +} + +fn joined_values(cond: &Value) -> String { + let values = cond.get("value").and_then(|v| v.as_array()); + match values { + Some(arr) if !arr.is_empty() => arr + .iter() + .map(value_repr) + .collect::>() + .join(" or "), + _ => "".into(), + } +} + +fn single_value(cond: &Value) -> String { + cond.get("value") + .and_then(|v| v.as_array()) + .and_then(|a| a.first()) + .map(value_repr) + .unwrap_or_else(|| "".into()) +} + +fn value_repr(v: &Value) -> String { + match v { + Value::String(s) => s.clone(), + Value::Number(n) => n.to_string(), + other => other.to_string(), + } +} + +fn range_bounds(cond: &Value) -> (String, String) { + let min = cond + .get("min") + .map(value_repr) + .unwrap_or_else(|| "?".into()); + let max = cond + .get("max") + .map(value_repr) + .unwrap_or_else(|| "?".into()); + (min, max) +} + +// ==================== qualifiers ==================== + +fn translate_qualifiers(qualifiers: &Value, lang: Lang) -> String { + let Some(map) = qualifiers.as_object() else { + return String::new(); + }; + // Stable alphabetical order so output is deterministic across runs. + let mut keys: Vec<&String> = map.keys().filter(|k| *k != "type").collect(); + keys.sort(); + + let parts: Vec = keys + .iter() + .filter_map(|k| map.get(*k).map(|q| translate_qualifier(k, q, lang))) + .collect(); + match lang { + Lang::English => parts.join(", "), + } +} + +fn translate_qualifier(key: &str, q: &Value, lang: Lang) -> String { + let value_str = q + .get("value") + .map(value_repr) + .unwrap_or_else(|| "?".into()); + match (lang, key) { + (Lang::English, "qualifiermztolerance") => { + format!("a {} Da m/z tolerance", value_str) + } + (Lang::English, "qualifierppmtolerance") => { + format!("a {} PPM tolerance", value_str) + } + (Lang::English, "qualifierintensitypercent") => { + let cmp = comparator(q); + format!("intensity {} {}% of base peak", cmp, value_str) + } + (Lang::English, "qualifierintensityticpercent") => { + let cmp = comparator(q); + format!("intensity {} {}% of TIC", cmp, value_str) + } + (Lang::English, "qualifierintensityvalue") => { + let cmp = comparator(q); + format!("absolute intensity {} {}", cmp, value_str) + } + (Lang::English, "qualifierintensitymatch") => { + format!("intensity matching {}", value_str) + } + (Lang::English, "qualifierintensitytolpercent") => { + format!("intensity-match tolerance ±{}%", value_str) + } + (Lang::English, "qualifierintensityreference") => { + "marking it as the intensity reference".to_string() + } + (Lang::English, "qualifierexcluded") => "excluded".to_string(), + (Lang::English, "qualifiermassdefect") => { + let (min, max) = range_bounds(q); + format!("mass defect in ({}, {})", min, max) + } + (Lang::English, "qualifiercardinality") => { + let (min, max) = range_bounds(q); + format!("cardinality in ({}, {})", min, max) + } + (Lang::English, "qualifierotherscan") => { + let (min, max) = range_bounds(q); + format!("other-scan rt window ({}, {})", min, max) + } + (Lang::English, other) => format!("qualifier `{}`", other), + } +} + +fn comparator(q: &Value) -> &'static str { + match q.get("comparator").and_then(|v| v.as_str()) { + Some("greaterthan") => ">", + Some("lessthan") => "<", + _ => "=", + } +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn scaninfo_with_tolerance() { + let got = + translate_query("QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5", Lang::English) + .unwrap(); + assert!(got.contains("Returning the scan information on MS2")); + assert!(got.contains("Finding MS2 peak at m/z 226.18")); + assert!(got.contains("5.0 PPM tolerance")); + } + + #[test] + fn polarity_explained() { + let got = translate_query( + "QUERY scaninfo(MS1DATA) WHERE POLARITY=Positive", + Lang::English, + ) + .unwrap(); + assert!(got.contains("positive polarity scans")); + } + + #[test] + fn intensitymatch_reference() { + let got = translate_query( + "QUERY scaninfo(MS1DATA) WHERE MS1MZ=X:INTENSITYMATCH=Y:INTENSITYMATCHREFERENCE", + Lang::English, + ) + .unwrap(); + assert!(got.contains("intensity matching Y")); + assert!(got.contains("intensity reference")); + } + + #[test] + fn unsupported_language() { + assert!(matches!( + Lang::from_str("russian"), + Err(TranslateError::UnsupportedLang(_)) + )); + } +} diff --git a/rust/references/benchmark.py b/rust/references/benchmark.py new file mode 100644 index 0000000..ddadd80 --- /dev/null +++ b/rust/references/benchmark.py @@ -0,0 +1,242 @@ +#!/usr/bin/env python3 +"""Time the Python CLI and the Rust CLI on the same queries. + +Each row in the output table reports: + * wall-clock seconds for Python (median of N runs, lower is better) + * wall-clock seconds for Rust (same) + * speedup ratio (python / rust) + * row count reported by each side (sanity check — they should agree + modulo the known f32/f64 precision differences) + +We intentionally use the Rust **release** binary and don't warm up +Python (cold start is what a user actually sees on a one-shot CLI +invocation). For long-running Python queries we drop to a single run. +""" +import os +import shutil +import subprocess +import sys +import time +from pathlib import Path +from statistics import median + +HERE = Path(__file__).resolve().parent +REPO = HERE.parent.parent +os.chdir(REPO) + +RUST = REPO / "rust" / "target" / "release" / "massql" +assert RUST.exists(), f"release binary missing — `cargo build --release` first" + +# (file, query, label, iterations) +CASES = [ + # --- small file, baseline load+query --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5", + "ms2prod ppm (small)", 3), + + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE POLARITY=Positive", + "scaninfo ms1 polarity (small)", 3), + + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE CHARGE=1", + "ms2 charge (small)", 3), + + # --- medium file --- + ("tests/data/JB_182_2_fe.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=100:TOLERANCEMZ=0.1", + "ms2prod Da (32MB mzML)", 3), + + ("tests/data/QC_0.mzML", + "QUERY scannum(MS2DATA) WHERE MS2PROD=156.01:TOLERANCEMZ=0.1", + "scannum ms2 (49MB mzML)", 3), + + # --- large file --- + ("tests/data/MMSRG_027.mzML", + "QUERY scaninfo(MS1DATA) WHERE RTMIN=2 AND RTMAX=4", + "rt window (158MB mzML)", 2), + + # --- variable queries (Python's slow path) --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=X AND MS2PROD=2.0*(X - formula(Fe))", + "variable X+Fe (small)", 2), + + # --- INTENSITYMATCH isotope-ratio --- + ("tests/data/JB_182_2_fe.mzML", + "QUERY scaninfo(MS1DATA) WHERE RTMIN=3.03 AND RTMAX=3.05 AND MS1MZ=X-2:INTENSITYMATCH=Y*0.063:INTENSITYMATCHPERCENT=25 AND MS1MZ=X:INTENSITYMATCH=Y:INTENSITYMATCHREFERENCE FILTER MS1MZ=X", + "iron isotope (INTENSITYMATCH)", 2), + + # --- MGF query --- + ("tests/data/featurelist_pos.mgf", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=91.0546:TOLERANCEMZ=0.01", + "mgf ms2prod", 3), +] + + +TIME_BIN = "/usr/bin/time" + + +def _time(cmd, cwd=REPO, timeout=600): + start = time.perf_counter() + try: + p = subprocess.run( + cmd, + stdout=subprocess.DEVNULL, + stderr=subprocess.DEVNULL, + cwd=cwd, + timeout=timeout, + ) + except subprocess.TimeoutExpired: + return None, None + elapsed = time.perf_counter() - start + return elapsed, p.returncode + + +def _time_and_mem(cmd, cwd=REPO, timeout=600): + """Returns `(elapsed_seconds, peak_rss_kb, returncode)`. + + Wraps the process in `/usr/bin/time -v` so we can read + `Maximum resident set size` out of its stderr. Falls back to + `_time` + `rss=None` if `/usr/bin/time` isn't available. + """ + if not os.path.exists(TIME_BIN): + t, rc = _time(cmd, cwd=cwd, timeout=timeout) + return t, None, rc + wrapped = [TIME_BIN, "-v"] + list(cmd) + start = time.perf_counter() + try: + p = subprocess.run( + wrapped, + stdout=subprocess.DEVNULL, + stderr=subprocess.PIPE, + cwd=cwd, + timeout=timeout, + ) + except subprocess.TimeoutExpired: + return None, None, None + elapsed = time.perf_counter() - start + rss_kb = None + for line in p.stderr.decode(errors="replace").splitlines(): + if "Maximum resident set size" in line: + try: + rss_kb = int(line.split(":")[-1].strip()) + except ValueError: + pass + return elapsed, rss_kb, p.returncode + + +def _rowcount(path): + if not Path(path).exists(): + return 0 + with open(path) as f: + # subtract header + return max(0, sum(1 for _ in f) - 1) + + +def run_case(mzml, query, label, iterations, py_cache=False): + """Time both CLIs. When `py_cache=True`, Python uses + `--cache feather` with feathers pre-warmed — useful for showing + Rust's default path against Python's best path. + """ + py_out = Path("/tmp/bench_py.tsv") + rs_out = Path("/tmp/bench_rs.tsv") + + py_cmd = ["python3", "-m", "massql.msql_cmd", mzml, query, + "--output_file", str(py_out)] + rs_cmd = [str(RUST), mzml, query, "--output-file", str(rs_out)] + if py_cache: + py_cmd += ["--cache", "feather"] + _time(py_cmd) # warm Python's feather + + py_times, rs_times, py_rss, rs_rss = [], [], [], [] + py_rc, rs_rc = 0, 0 + for i in range(iterations): + for p in (py_out, rs_out): + if p.exists(): + p.unlink() + t, rss, rc = _time_and_mem(py_cmd) + py_times.append(t if t is not None else float("inf")) + if rss is not None: + py_rss.append(rss) + py_rc = rc or 0 + t, rss, rc = _time_and_mem(rs_cmd) + rs_times.append(t if t is not None else float("inf")) + if rss is not None: + rs_rss.append(rss) + rs_rc = rc or 0 + + py_time = median(py_times) + rs_time = median(rs_times) + ratio = (py_time / rs_time) if (rs_time and rs_time > 0) else float("inf") + return { + "label": label, + "py_time": py_time, + "rs_time": rs_time, + "ratio": ratio, + "py_rows": _rowcount(py_out), + "rs_rows": _rowcount(rs_out), + "iterations": iterations, + "py_rc": py_rc, + "rs_rc": rs_rc, + "py_cache": py_cache, + "py_rss_mb": (max(py_rss) / 1024.0) if py_rss else None, + "rs_rss_mb": (max(rs_rss) / 1024.0) if rs_rss else None, + } + + +def main(): + # BENCH_PY_CACHE=1 → Python uses `--cache feather` with pre-warmed + # feathers, showing Python's best path vs Rust. + # default → neither side caches. + py_cache = os.environ.get("BENCH_PY_CACHE") == "1" + if py_cache: + banner = "mode: Python --cache feather (pre-warmed) vs Rust (no cache)" + else: + banner = "mode: no caching (every run parses the source file)" + print(banner, file=sys.stderr) + + results = [] + for mzml, query, label, iters in CASES: + if not Path(mzml).exists(): + print(f"SKIP ({mzml} missing): {label}", file=sys.stderr) + continue + print(f"running: {label} ({iters}× each side)", file=sys.stderr) + r = run_case(mzml, query, label, iters, py_cache=py_cache) + results.append(r) + + # Pretty table with time + peak RSS. + print() + header = "{:38s} {:>9s} {:>8s} {:>8s} {:>9s} {:>8s} {:>6s}".format( + "query", "py_s", "rs_s", "speedup", "py_MB", "rs_MB", "mem×" + ) + print(header) + print("-" * len(header)) + for r in results: + py_mb = r["py_rss_mb"] + rs_mb = r["rs_rss_mb"] + mem_ratio = (py_mb / rs_mb) if (py_mb and rs_mb and rs_mb > 0) else None + print("{:38s} {:9.3f} {:8.3f} {:>7.1f}x {:>9s} {:>8s} {:>6s}".format( + r["label"][:38], + r["py_time"], + r["rs_time"], + r["ratio"], + f"{py_mb:.0f}" if py_mb is not None else "-", + f"{rs_mb:.0f}" if rs_mb is not None else "-", + f"{mem_ratio:.1f}x" if mem_ratio is not None else "-", + )) + print("-" * len(header)) + # Overall summary. + finite = [r for r in results if r["ratio"] != float("inf")] + if finite: + geo = 1.0 + for r in finite: + geo *= r["ratio"] + geo = geo ** (1.0 / len(finite)) + total_py = sum(r["py_time"] for r in finite) + total_rs = sum(r["rs_time"] for r in finite) + print(f"\ngeometric mean speedup: {geo:.1f}x") + print(f"total wall-clock: python={total_py:.2f}s rust={total_rs:.2f}s ({total_py/total_rs:.1f}x)") + + +if __name__ == "__main__": + main() diff --git a/rust/references/broad_cli_sweep.py b/rust/references/broad_cli_sweep.py new file mode 100644 index 0000000..d2021ef --- /dev/null +++ b/rust/references/broad_cli_sweep.py @@ -0,0 +1,157 @@ +#!/usr/bin/env python3 +"""Broad CLI parity sweep. + +Runs every query from `tests/test_queries.txt` through both the Python +`massql` CLI and the Rust `massql` binary against a shared mzML file, +then reports any row-level divergence (with small numeric tolerance). + +Queries that use the X/Y variable or the unsupported OTHERSCAN / +CARDINALITY constructs are still tried — a clean error from the Rust +CLI counts as a *deliberate* miss, not a regression; the script +reports them in a separate "skipped (unsupported)" bucket. +""" +import os +import shlex +import subprocess +import sys +from pathlib import Path + +HERE = Path(__file__).resolve().parent +REPO = HERE.parent.parent +os.chdir(REPO) + +_REL = REPO / "rust" / "target" / "release" / "massql" +_DEBUG = REPO / "rust" / "target" / "debug" / "massql" +RUST_CLI = _REL if _REL.exists() else _DEBUG +TEST_QUERIES = REPO / "tests" / "test_queries.txt" +# One representative mzML that has both MS1 + MS2 and passes loader parity. +MZML = REPO / "tests" / "data" / "GNPS00002_A3_p.mzML" + +TMP = Path("/tmp/massql_sweep") +TMP.mkdir(exist_ok=True) + + +def run(cmd, stdout_path): + try: + r = subprocess.run( + cmd, + stdout=subprocess.DEVNULL, + stderr=subprocess.PIPE, + timeout=120, + ) + return r.returncode, r.stderr.decode(errors="replace") + except subprocess.TimeoutExpired: + return -1, "timeout" + + +def tsv_header_and_count(path: Path): + if not path.exists(): + return None, 0 + with path.open() as f: + header = f.readline().rstrip("\n") + n = sum(1 for _ in f) + return header.split("\t"), n + + +def rows(path: Path): + if not path.exists(): + return [] + with path.open() as f: + hdr = f.readline().rstrip("\n").split("\t") + out = [] + for line in f: + vals = line.rstrip("\n").split("\t") + out.append(dict(zip(hdr, vals))) + return out + + +def diff_rows(rust_rows, py_rows, sort_by_scan: bool): + if sort_by_scan: + def k(r): + return int(r.get("scan") or 0) + rust_rows = sorted(rust_rows, key=k) + py_rows = sorted(py_rows, key=k) + if len(rust_rows) != len(py_rows): + return [f"row count mismatch: rust={len(rust_rows)} py={len(py_rows)}"] + for i, (r, p) in enumerate(zip(rust_rows, py_rows)): + for k in set(r) | set(p): + rv, pv = r.get(k, ""), p.get(k, "") + if rv == pv: + continue + try: + rvf, pvf = float(rv), float(pv) + tol = max(5e-3, abs(pvf) * 5e-3) + if abs(rvf - pvf) <= tol: + continue + except ValueError: + pass + return [f"row {i} col {k!r}: rust={rv!r} py={pv!r}"] + return [] + + +def main(): + queries = [q.rstrip() for q in TEST_QUERIES.read_text().splitlines() if q.rstrip()] + print(f"running {len(queries)} queries against {MZML.name}") + + results = [] + for i, q in enumerate(queries): + py_out = TMP / f"py_{i:02d}.tsv" + rs_out = TMP / f"rs_{i:02d}.tsv" + for p in (py_out, rs_out): + if p.exists(): + p.unlink() + + py_rc, py_err = run( + ["python3", "-m", "massql.msql_cmd", str(MZML), q, "--output_file", str(py_out)], + py_out, + ) + rs_rc, rs_err = run( + [str(RUST_CLI), str(MZML), q, "--output-file", str(rs_out)], + rs_out, + ) + + py_hdr, py_n = tsv_header_and_count(py_out) + rs_hdr, rs_n = tsv_header_and_count(rs_out) + + outcome = None + if rs_rc != 0: + tail = rs_err.splitlines()[-1:] if rs_err else [""] + outcome = ("rust_error", tail[-1]) + elif py_rc != 0: + outcome = ("python_error", (py_err.splitlines() or [""])[-1]) + elif py_hdr != rs_hdr: + outcome = ("header_diff", f"rust={rs_hdr} py={py_hdr}") + elif py_n != rs_n: + outcome = ("row_count", f"rust={rs_n} py={py_n}") + else: + sort_by_scan = py_hdr and "scan" in py_hdr + diffs = diff_rows(rows(rs_out), rows(py_out), sort_by_scan) + if diffs: + outcome = ("row_diff", diffs[0]) + else: + outcome = ("match", f"{py_n} rows") + results.append((i, q, outcome)) + print(f" [{i:02d}] {outcome[0]:13s} {outcome[1]}") + print(f" {q[:90]}{'…' if len(q) > 90 else ''}") + + # Summary + tally = {} + for _, _, (kind, _) in results: + tally[kind] = tally.get(kind, 0) + 1 + print("\n=== summary ===") + for k, v in sorted(tally.items()): + print(f" {k:13s} {v}") + + # No known divergences left — the earlier `mz_defect` column + # leak was fixed by mirroring Python's pandas leak. + expected_miss_kinds = {"match", "rust_error"} + unexpected = [r for r in results if r[2][0] not in expected_miss_kinds] + if unexpected: + print(f"\n{len(unexpected)} unexpected mismatches:") + for i, q, (kind, detail) in unexpected: + print(f" [{i:02d}] {kind}: {detail}\n {q}") + return 1 if unexpected else 0 + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/rust/references/dump_engine_reference.py b/rust/references/dump_engine_reference.py new file mode 100644 index 0000000..b2b87b0 --- /dev/null +++ b/rust/references/dump_engine_reference.py @@ -0,0 +1,181 @@ +#!/usr/bin/env python3 +"""Generate per-(file, query) engine reference JSONs. + +Each JSON captures just enough of the Python `msql_engine.process_query` +output to let the Rust engine prove correctness without having to +reproduce pandas' exact text formatting: + +* `row_count` — number of output rows (= scans for scaninfo queries) +* `scans` — full sorted scan list +* `per_scan` — for scaninfo queries, the full aggregated row keyed + by scan (rt, i_sum, i_norm_max, and optionally precmz/ms1scan/charge) + +Usage: run with no args — it iterates a hard-coded fixture list so +adding a new Rust test case is a one-line change to `FIXTURES`. +""" +import json +import os +import sys +from pathlib import Path + +import pandas as pd + +from massql import msql_engine + + +HERE = Path(__file__).resolve().parent +REPO = HERE.parent.parent + +FIXTURES = [ + # --- scaninfo + single-condition core cases --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEMZ=0.1", + "a3p_ms2prod_226"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5", + "a3p_ms2prod_226_ppm"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE POLARITY=Positive", + "a3p_polarity_positive"), + ("tests/data/GNPS00002_A10_n.mzML", + "QUERY scaninfo(MS1DATA) WHERE POLARITY=Negative", + "a10n_polarity_negative"), + + # --- multi-condition AND, NL, different query functions --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01 AND MS2PROD=104.1075:TOLERANCEMZ=0.01", + "a3p_ms2prod_and"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2NL=18.0:TOLERANCEMZ=0.05", + "a3p_ms2nl_18"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scansum(MS1DATA) WHERE MS1MZ=100:TOLERANCEMZ=0.1", + "a3p_scansum_ms1_100"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scannum(MS2DATA) WHERE MS2PREC=226.18:TOLERANCEMZ=0.5", + "a3p_scannum_prec226"), + + # --- scan / rt / charge / intensity qualifiers --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE SCANMIN=20 AND SCANMAX=30", + "a3p_scan_range"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE RTMIN=0.1 AND RTMAX=0.2", + "a3p_rt_range"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE CHARGE=1", + "a3p_charge1"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYPERCENT>10", + "a3p_intensity_percent"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYTICPERCENT>5", + "a3p_intensity_tic_percent"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYVALUE>500", + "a3p_intensity_value"), + + # --- EXCLUDED (negation), formula literal --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5:EXCLUDED", + "a3p_excluded"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=formula(C10)", + "a3p_formula_c10"), + + # --- FILTER clause (narrow peaks within matching scans) --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scansum(MS1DATA) WHERE MS1MZ=100:TOLERANCEMZ=0.5 FILTER MS1MZ=100:TOLERANCEMZ=0.1", + "a3p_filter_ms1"), + + # --- INTENSITYMATCH isotope-ratio query --- + ("tests/data/JB_182_2_fe.mzML", + "QUERY scaninfo(MS1DATA) WHERE RTMIN=3.03 AND RTMAX=3.05 AND MS1MZ=X-2:INTENSITYMATCH=Y*0.063:INTENSITYMATCHPERCENT=25 AND MS1MZ=X:INTENSITYMATCH=Y:INTENSITYMATCHREFERENCE FILTER MS1MZ=X", + "jb_iron_isotope"), + + # INTENSITYMATCH with Y*f(X) qualifier expression — combines X + # substitution + register read. + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS1MZ=X-2:INTENSITYMATCH=Y*(0.0608+(.000002*X)):INTENSITYMATCHPERCENT=25 AND MS1MZ=X:INTENSITYMATCH=Y:INTENSITYMATCHREFERENCE:INTENSITYPERCENT=5 AND MS2PREC=X", + "a3p_intensitymatch_yfx"), + + # --- Variable queries --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=X AND MS2PROD=2.0*(X - formula(Fe))", + "a3p_var_prod_fe"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=X :TOLERANCEMZ=0.1:INTENSITYPERCENT=5 AND MS2PROD=X+119.1 :TOLERANCEMZ=0.1:INTENSITYPERCENT=5", + "a3p_var_prod_119"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS1DATA) WHERE MS1MZ=(X OR X+2 OR X+4 OR X+6)", + "a3p_var_ms1_or"), + + # --- OR-list values, MASSDEFECT qualifier, FILTER + MASSDEFECT combo --- + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=(86.09643 OR 104.1075):TOLERANCEMZ=0.01", + "a3p_or_list"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scaninfo(MS2DATA) WHERE MS2PROD=100:TOLERANCEMZ=100:MASSDEFECT=massdefect(min=0.05, max=0.15)", + "a3p_massdefect"), + ("tests/data/GNPS00002_A3_p.mzML", + "QUERY scansum(MS1DATA) FILTER MS1MZ=515:TOLERANCEMZ=35:MASSDEFECT=massdefect(min=0.1332, max=0.2112)", + "a3p_filter_massdefect"), +] + + +def _ref_row(row: pd.Series, has_ms2: bool): + out = { + "scan": int(row["scan"]), + "rt": float(row["rt"]), + "i_sum": float(row["i"]), + "i_norm_max": float(row["i_norm"]), + } + if has_ms2: + out["precmz"] = float(row["precmz"]) + out["ms1scan"] = int(row["ms1scan"]) + out["charge"] = int(row["charge"]) + # Variable-pipeline X candidate (absent for non-variable queries). + if "comment" in row.index and pd.notna(row["comment"]): + try: + out["comment"] = float(row["comment"]) + except (ValueError, TypeError): + pass + return out + + +def dump(mzml_rel: str, query: str, name: str): + abspath = REPO / mzml_rel + df = msql_engine.process_query(query, str(abspath)) + + ref = { + "file": mzml_rel, + "query": query, + "row_count": int(len(df)), + "scans": sorted(int(s) for s in df.get("scan", pd.Series([], dtype=int))), + } + + is_scaninfo = "scaninfo" in query + if is_scaninfo and len(df): + has_ms2 = "precmz" in df.columns + per_scan = [_ref_row(df.iloc[i], has_ms2) for i in range(len(df))] + per_scan.sort(key=lambda r: r["scan"]) + ref["per_scan"] = per_scan + else: + ref["per_scan"] = [] + + out_path = HERE / "engine" / f"{name}.json" + out_path.parent.mkdir(parents=True, exist_ok=True) + with open(out_path, "w") as f: + json.dump(ref, f, indent=2) + print(f" wrote {out_path.relative_to(REPO)} ({ref['row_count']} rows)") + + +def main(): + os.chdir(REPO) + for mzml, query, name in FIXTURES: + print(f"[{name}] {mzml} :: {query}") + dump(mzml, query, name) + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/rust/references/dump_loader_reference.py b/rust/references/dump_loader_reference.py new file mode 100644 index 0000000..a6288a9 --- /dev/null +++ b/rust/references/dump_loader_reference.py @@ -0,0 +1,96 @@ +#!/usr/bin/env python3 +"""Dump a per-file reference JSON from the Python massql loader so the +Rust loader has something to compare against. + +Picks a deterministic sample of rows (strided) rather than dumping the +whole DataFrame — mismatches still surface because each sampled row +checks mz / i / scan / rt / polarity / (precmz, ms1scan, charge). + +Usage: + python dump_loader_reference.py + +Run from anywhere; paths are resolved from CWD. +""" +import json +import sys +from pathlib import Path + +import pandas as pd + +from massql import msql_fileloading + + +def sample_rows(df: pd.DataFrame, max_samples: int = 30): + if len(df) == 0: + return [], 1 + stride = max(1, len(df) // max_samples) + # Deterministic: first row, every `stride`-th, and the final row. + indices = list(range(0, len(df), stride)) + if indices[-1] != len(df) - 1: + indices.append(len(df) - 1) + return indices, stride + + +def dump_ms1(df: pd.DataFrame): + idxs, stride = sample_rows(df) + out = [] + for i in idxs: + row = df.iloc[i] + out.append({ + "idx": int(i), + "i": float(row["i"]), + "mz": float(row["mz"]), + "scan": int(row["scan"]), + "rt": float(row["rt"]), + "polarity": int(row["polarity"]), + }) + return out, stride + + +def dump_ms2(df: pd.DataFrame): + idxs, stride = sample_rows(df) + out = [] + for i in idxs: + row = df.iloc[i] + out.append({ + "idx": int(i), + "i": float(row["i"]), + "mz": float(row["mz"]), + "scan": int(row["scan"]), + "rt": float(row["rt"]), + "polarity": int(row["polarity"]), + "precmz": float(row["precmz"]), + "ms1scan": int(row["ms1scan"]), + "charge": int(row["charge"]), + }) + return out, stride + + +def main(): + if len(sys.argv) != 3: + print(__doc__, file=sys.stderr) + sys.exit(1) + input_path = sys.argv[1] + output_path = Path(sys.argv[2]) + + ms1, ms2 = msql_fileloading.load_data(input_path) + ms1_samples, ms1_stride = dump_ms1(ms1) + ms2_samples, ms2_stride = dump_ms2(ms2) + + out = { + "source_file": input_path, + "ms1_count": int(len(ms1)), + "ms2_count": int(len(ms2)), + "sample_stride_ms1": ms1_stride, + "sample_stride_ms2": ms2_stride, + "ms1_samples": ms1_samples, + "ms2_samples": ms2_samples, + } + output_path.parent.mkdir(parents=True, exist_ok=True) + with open(output_path, "w") as f: + json.dump(out, f, indent=2) + print(f"wrote {output_path} ({out['ms1_count']} MS1, {out['ms2_count']} MS2)") + + +if __name__ == "__main__": + main() diff --git a/rust/references/engine/a10n_polarity_negative.json b/rust/references/engine/a10n_polarity_negative.json new file mode 100644 index 0000000..dd3453a --- /dev/null +++ b/rust/references/engine/a10n_polarity_negative.json @@ -0,0 +1,331 @@ +{ + "file": "tests/data/GNPS00002_A10_n.mzML", + "query": "QUERY scaninfo(MS1DATA) WHERE POLARITY=Negative", + "row_count": 46, + "scans": [ + 1, + 2, + 3, + 4, + 5, + 11, + 14, + 15, + 21, + 25, + 26, + 27, + 29, + 30, + 32, + 33, + 34, + 35, + 36, + 37, + 39, + 40, + 41, + 42, + 43, + 47, + 52, + 54, + 55, + 58, + 59, + 60, + 62, + 63, + 64, + 66, + 67, + 68, + 69, + 70, + 71, + 72, + 73, + 77, + 78, + 81 + ], + "per_scan": [ + { + "scan": 1, + "rt": 0.0036549639, + "i_sum": 25667886.0, + "i_norm_max": 1.0 + }, + { + "scan": 2, + "rt": 0.0096820823, + "i_sum": 27366706.0, + "i_norm_max": 1.0 + }, + { + "scan": 3, + "rt": 0.014421482, + "i_sum": 24123526.0, + "i_norm_max": 1.0 + }, + { + "scan": 4, + "rt": 0.019121447, + "i_sum": 27691072.0, + "i_norm_max": 1.0 + }, + { + "scan": 5, + "rt": 0.023821365, + "i_sum": 24038296.0, + "i_norm_max": 1.0 + }, + { + "scan": 11, + "rt": 0.040140147, + "i_sum": 32758432.0, + "i_norm_max": 1.0 + }, + { + "scan": 14, + "rt": 0.049271249, + "i_sum": 40235480.0, + "i_norm_max": 1.0 + }, + { + "scan": 15, + "rt": 0.053565064, + "i_sum": 38011560.0, + "i_norm_max": 1.0 + }, + { + "scan": 21, + "rt": 0.06944828, + "i_sum": 46721080.0, + "i_norm_max": 1.0 + }, + { + "scan": 25, + "rt": 0.0806523, + "i_sum": 45543720.0, + "i_norm_max": 1.0 + }, + { + "scan": 26, + "rt": 0.085004532, + "i_sum": 36347928.0, + "i_norm_max": 1.0 + }, + { + "scan": 27, + "rt": 0.089285548, + "i_sum": 37455832.0, + "i_norm_max": 1.0 + }, + { + "scan": 29, + "rt": 0.098079263, + "i_sum": 40680368.0, + "i_norm_max": 1.0 + }, + { + "scan": 30, + "rt": 0.1024084, + "i_sum": 35802244.0, + "i_norm_max": 1.0 + }, + { + "scan": 32, + "rt": 0.10910003, + "i_sum": 34577620.0, + "i_norm_max": 1.0 + }, + { + "scan": 33, + "rt": 0.11360625, + "i_sum": 34409804.0, + "i_norm_max": 1.0 + }, + { + "scan": 34, + "rt": 0.11809998, + "i_sum": 34963584.0, + "i_norm_max": 1.0 + }, + { + "scan": 35, + "rt": 0.12244161, + "i_sum": 35339712.0, + "i_norm_max": 1.0 + }, + { + "scan": 36, + "rt": 0.12685616, + "i_sum": 30396814.0, + "i_norm_max": 1.0 + }, + { + "scan": 37, + "rt": 0.13156255, + "i_sum": 31953098.0, + "i_norm_max": 1.0 + }, + { + "scan": 39, + "rt": 0.13847711, + "i_sum": 33507992.0, + "i_norm_max": 1.0 + }, + { + "scan": 40, + "rt": 0.1431186, + "i_sum": 28279542.0, + "i_norm_max": 1.0 + }, + { + "scan": 41, + "rt": 0.14775398, + "i_sum": 31872228.0, + "i_norm_max": 1.0 + }, + { + "scan": 42, + "rt": 0.15220395, + "i_sum": 31932548.0, + "i_norm_max": 1.0 + }, + { + "scan": 43, + "rt": 0.15675601, + "i_sum": 30966692.0, + "i_norm_max": 1.0 + }, + { + "scan": 47, + "rt": 0.16836235, + "i_sum": 31689880.0, + "i_norm_max": 1.0 + }, + { + "scan": 52, + "rt": 0.18228935, + "i_sum": 29939888.0, + "i_norm_max": 1.0 + }, + { + "scan": 54, + "rt": 0.1913183, + "i_sum": 28200526.0, + "i_norm_max": 1.0 + }, + { + "scan": 55, + "rt": 0.19589115, + "i_sum": 29991822.0, + "i_norm_max": 1.0 + }, + { + "scan": 58, + "rt": 0.2050663, + "i_sum": 28703208.0, + "i_norm_max": 1.0 + }, + { + "scan": 59, + "rt": 0.20962858, + "i_sum": 30419210.0, + "i_norm_max": 1.0 + }, + { + "scan": 60, + "rt": 0.21429317, + "i_sum": 27398604.0, + "i_norm_max": 1.0 + }, + { + "scan": 62, + "rt": 0.22122228, + "i_sum": 28116130.0, + "i_norm_max": 1.0 + }, + { + "scan": 63, + "rt": 0.22592641, + "i_sum": 28188818.0, + "i_norm_max": 1.0 + }, + { + "scan": 64, + "rt": 0.23050766, + "i_sum": 26283676.0, + "i_norm_max": 1.0 + }, + { + "scan": 66, + "rt": 0.23745137, + "i_sum": 26520776.0, + "i_norm_max": 1.0 + }, + { + "scan": 67, + "rt": 0.24213066, + "i_sum": 28505886.0, + "i_norm_max": 1.0 + }, + { + "scan": 68, + "rt": 0.24683045, + "i_sum": 26564984.0, + "i_norm_max": 1.0 + }, + { + "scan": 69, + "rt": 0.2515327, + "i_sum": 28440478.0, + "i_norm_max": 1.0 + }, + { + "scan": 70, + "rt": 0.25623663, + "i_sum": 27991312.0, + "i_norm_max": 1.0 + }, + { + "scan": 71, + "rt": 0.26207221, + "i_sum": 26707372.0, + "i_norm_max": 1.0 + }, + { + "scan": 72, + "rt": 0.26666992, + "i_sum": 26728894.0, + "i_norm_max": 1.0 + }, + { + "scan": 73, + "rt": 0.2713699, + "i_sum": 33357216.0, + "i_norm_max": 1.0 + }, + { + "scan": 77, + "rt": 0.28291775, + "i_sum": 24965774.0, + "i_norm_max": 1.0 + }, + { + "scan": 78, + "rt": 0.28761778, + "i_sum": 26510256.0, + "i_norm_max": 1.0 + }, + { + "scan": 81, + "rt": 0.29696768, + "i_sum": 27731346.0, + "i_norm_max": 1.0 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_charge1.json b/rust/references/engine/a3p_charge1.json new file mode 100644 index 0000000..cc6fd49 --- /dev/null +++ b/rust/references/engine/a3p_charge1.json @@ -0,0 +1,779 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE CHARGE=1", + "row_count": 77, + "scans": [ + 6, + 7, + 8, + 9, + 10, + 12, + 13, + 14, + 15, + 17, + 18, + 19, + 20, + 21, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 35, + 36, + 37, + 38, + 41, + 42, + 43, + 44, + 45, + 47, + 48, + 49, + 50, + 53, + 54, + 55, + 56, + 57, + 59, + 60, + 61, + 62, + 64, + 65, + 66, + 67, + 68, + 70, + 71, + 73, + 74, + 75, + 77, + 78, + 79, + 80, 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new file mode 100644 index 0000000..f20a912 --- /dev/null +++ b/rust/references/engine/a3p_filter_ms1.json @@ -0,0 +1,38 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scansum(MS1DATA) WHERE MS1MZ=100:TOLERANCEMZ=0.5 FILTER MS1MZ=100:TOLERANCEMZ=0.1", + "row_count": 30, + "scans": [ + 1, + 2, + 3, + 4, + 5, + 11, + 16, + 22, + 28, + 34, + 40, + 46, + 52, + 58, + 63, + 69, + 72, + 76, + 82, + 86, + 89, + 90, + 93, + 95, + 99, + 100, + 103, + 105, + 106, + 107 + ], + "per_scan": [] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_formula_c10.json b/rust/references/engine/a3p_formula_c10.json new file mode 100644 index 0000000..256d039 --- /dev/null +++ b/rust/references/engine/a3p_formula_c10.json @@ -0,0 +1,99 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=formula(C10)", + "row_count": 9, + "scans": [ + 12, + 19, + 20, + 25, + 32, + 37, + 73, + 83, + 91 + ], + "per_scan": [ + { + "scan": 12, 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+ "charge": 1 + }, + { + "scan": 83, + "rt": 0.22145455, + "i_sum": 1240659.125, + "i_norm_max": 1.0, + "precmz": 415.211125103438, + "ms1scan": 82, + "charge": 1 + }, + { + "scan": 91, + "rt": 0.24484817, + "i_sum": 78412.8046875, + "i_norm_max": 1.0, + "precmz": 381.296936354374, + "ms1scan": 90, + "charge": 1 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_intensity_percent.json b/rust/references/engine/a3p_intensity_percent.json new file mode 100644 index 0000000..f1900aa --- /dev/null +++ b/rust/references/engine/a3p_intensity_percent.json @@ -0,0 +1,29 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYPERCENT>10", + "row_count": 2, + "scans": [ + 50, + 101 + ], + "per_scan": [ + { + "scan": 50, + "rt": 0.13335312, + "i_sum": 211824.59375, + "i_norm_max": 1.0, + "precmz": 237.109270847436, + "ms1scan": 46, + "charge": 1 + }, + { + "scan": 101, + "rt": 0.27653968, + "i_sum": 178464.453125, + "i_norm_max": 1.0, + "precmz": 237.109310701922, + "ms1scan": 100, + "charge": 1 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_intensity_tic_percent.json b/rust/references/engine/a3p_intensity_tic_percent.json new file mode 100644 index 0000000..2075523 --- /dev/null +++ b/rust/references/engine/a3p_intensity_tic_percent.json @@ -0,0 +1,29 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYTICPERCENT>5", + "row_count": 2, + "scans": [ + 50, + 101 + ], + "per_scan": [ + { + "scan": 50, + "rt": 0.13335312, + "i_sum": 211824.59375, + "i_norm_max": 1.0, + "precmz": 237.109270847436, + "ms1scan": 46, + "charge": 1 + }, + { + "scan": 101, + "rt": 0.27653968, + "i_sum": 178464.453125, + "i_norm_max": 1.0, + "precmz": 237.109310701922, + "ms1scan": 100, + "charge": 1 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_intensity_value.json b/rust/references/engine/a3p_intensity_value.json new file mode 100644 index 0000000..67dc39b --- /dev/null +++ b/rust/references/engine/a3p_intensity_value.json @@ -0,0 +1,59 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01:INTENSITYVALUE>500", + "row_count": 5, + "scans": [ + 21, + 32, + 50, + 70, + 101 + ], + "per_scan": [ + { + "scan": 21, + "rt": 0.060895232, + "i_sum": 599364.1875, + "i_norm_max": 1.0, + "precmz": 171.098797623262, + "ms1scan": 16, + "charge": 1 + }, + { + "scan": 32, + "rt": 0.088351217, + "i_sum": 3679457.0, + "i_norm_max": 1.0, + "precmz": 415.211024619314, + "ms1scan": 28, + "charge": 1 + }, + { + "scan": 50, + "rt": 0.13335312, + "i_sum": 211824.59375, + "i_norm_max": 1.0, + "precmz": 237.109270847436, + "ms1scan": 46, + "charge": 1 + }, + { + "scan": 70, + "rt": 0.18704452, + "i_sum": 197519.84375, + "i_norm_max": 1.0, + "precmz": 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b/rust/references/engine/a3p_massdefect.json @@ -0,0 +1,799 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=100:TOLERANCEMZ=100:MASSDEFECT=massdefect(min=0.05, max=0.15)", + "row_count": 79, + "scans": [ + 6, + 7, + 8, + 9, + 10, + 12, + 13, + 14, + 15, + 17, + 18, + 19, + 20, + 21, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 35, + 36, + 37, + 38, + 39, + 41, + 42, + 43, + 44, + 45, + 47, + 48, + 49, + 50, + 51, + 53, + 54, + 55, + 56, + 57, + 59, + 60, + 61, + 62, + 64, + 65, + 66, + 67, + 68, + 70, + 71, + 73, + 74, + 75, + 77, + 78, + 79, + 80, + 81, + 83, + 84, + 85, + 87, + 88, + 91, + 92, + 94, + 96, + 97, + 98, + 101, + 102, + 104, + 108, + 109 + ], + "per_scan": [ + { + "scan": 6, + "rt": 0.023562132, + "i_sum": 3486661.25, + "i_norm_max": 1.0, + "precmz": 100.075930542271, + "ms1scan": 5, + "charge": 1 + }, + { + "scan": 7, + "rt": 0.025885065, + "i_sum": 1088701.375, + "i_norm_max": 1.0, + "precmz": 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123.080417487106, + "ms1scan": 107, + "charge": 1 + }, + { + "scan": 109, + "rt": 0.30195202, + "i_sum": 1097692.25, + "i_norm_max": 1.0, + "precmz": 173.028515089787, + "ms1scan": 107, + "charge": 1 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_ms2prod_226.json b/rust/references/engine/a3p_ms2prod_226.json new file mode 100644 index 0000000..b616f44 --- /dev/null +++ b/rust/references/engine/a3p_ms2prod_226.json @@ -0,0 +1,19 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEMZ=0.1", + "row_count": 1, + "scans": [ + 53 + ], + "per_scan": [ + { + "scan": 53, + "rt": 0.14152588, + "i_sum": 344841.5625, + "i_norm_max": 1.0, + "precmz": 226.179701848308, + "ms1scan": 52, + "charge": 1 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_ms2prod_226_ppm.json b/rust/references/engine/a3p_ms2prod_226_ppm.json new file mode 100644 index 0000000..e37bec9 --- /dev/null +++ b/rust/references/engine/a3p_ms2prod_226_ppm.json @@ -0,0 +1,19 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=226.18:TOLERANCEPPM=5", + "row_count": 1, + "scans": [ + 53 + ], + "per_scan": [ + { + "scan": 53, + "rt": 0.14152588, + "i_sum": 344841.5625, + "i_norm_max": 1.0, + "precmz": 226.179701848308, + "ms1scan": 52, + "charge": 1 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_ms2prod_and.json b/rust/references/engine/a3p_ms2prod_and.json new file mode 100644 index 0000000..045347d --- /dev/null +++ b/rust/references/engine/a3p_ms2prod_and.json @@ -0,0 +1,7 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=86.09643:TOLERANCEMZ=0.01 AND MS2PROD=104.1075:TOLERANCEMZ=0.01", + "row_count": 0, + "scans": [], + "per_scan": [] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_or_list.json b/rust/references/engine/a3p_or_list.json new file mode 100644 index 0000000..eea68e5 --- /dev/null +++ b/rust/references/engine/a3p_or_list.json @@ -0,0 +1,69 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=(86.09643 OR 104.1075):TOLERANCEMZ=0.01", + "row_count": 6, + "scans": [ + 19, + 21, + 32, + 50, + 70, + 101 + ], + "per_scan": [ + { + "scan": 19, + "rt": 0.056249351, + "i_sum": 9059967.0, + "i_norm_max": 1.0, + "precmz": 165.054284587256, + "ms1scan": 16, + "charge": 1 + }, + { + "scan": 21, + "rt": 0.060895232, + "i_sum": 599364.1875, + "i_norm_max": 1.0, + "precmz": 171.098797623262, + "ms1scan": 16, + "charge": 1 + }, + { + "scan": 32, + "rt": 0.088351217, + "i_sum": 3679457.0, + "i_norm_max": 1.0, + "precmz": 415.211024619314, + "ms1scan": 28, + "charge": 1 + }, + { + "scan": 50, + "rt": 0.13335312, + "i_sum": 211824.59375, + "i_norm_max": 1.0, + "precmz": 237.109270847436, + "ms1scan": 46, + "charge": 1 + }, + { + "scan": 70, + "rt": 0.18704452, + "i_sum": 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"i_norm_max": 1.0 + }, + { + "scan": 58, + "rt": 0.15438843, + "i_sum": 162538608.0, + "i_norm_max": 1.0 + }, + { + "scan": 63, + "rt": 0.16727373, + "i_sum": 153578480.0, + "i_norm_max": 1.0 + }, + { + "scan": 69, + "rt": 0.18259023, + "i_sum": 145327760.0, + "i_norm_max": 1.0 + }, + { + "scan": 72, + "rt": 0.19305058, + "i_sum": 132149376.0, + "i_norm_max": 1.0 + }, + { + "scan": 76, + "rt": 0.20374008, + "i_sum": 125537576.0, + "i_norm_max": 1.0 + }, + { + "scan": 82, + "rt": 0.2191297, + "i_sum": 109016056.0, + "i_norm_max": 1.0 + }, + { + "scan": 86, + "rt": 0.22985255, + "i_sum": 115767160.0, + "i_norm_max": 1.0 + }, + { + "scan": 89, + "rt": 0.23827741, + "i_sum": 114274640.0, + "i_norm_max": 1.0 + }, + { + "scan": 90, + "rt": 0.24252318, + "i_sum": 109679192.0, + "i_norm_max": 1.0 + }, + { + "scan": 93, + "rt": 0.25100033, + "i_sum": 105565232.0, + "i_norm_max": 1.0 + }, + { + "scan": 95, + "rt": 0.25713562, + "i_sum": 113396448.0, + "i_norm_max": 1.0 + }, + { + "scan": 99, + "rt": 0.270098, + "i_sum": 104568488.0, + "i_norm_max": 1.0 + }, + { + "scan": 100, + "rt": 0.27421682, + "i_sum": 102609064.0, + "i_norm_max": 1.0 + }, + { + "scan": 103, + "rt": 0.28273348, + "i_sum": 104330592.0, + "i_norm_max": 1.0 + }, + { + "scan": 105, + "rt": 0.28887913, + "i_sum": 96567632.0, + "i_norm_max": 1.0 + }, + { + "scan": 106, + "rt": 0.29317703, + "i_sum": 93999800.0, + "i_norm_max": 1.0 + }, + { + "scan": 107, + "rt": 0.29730628, + "i_sum": 94149648.0, + "i_norm_max": 1.0 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_rt_range.json b/rust/references/engine/a3p_rt_range.json new file mode 100644 index 0000000..f55c18b --- /dev/null +++ b/rust/references/engine/a3p_rt_range.json @@ -0,0 +1,58 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS1DATA) WHERE RTMIN=0.1 AND RTMAX=0.2", + "row_count": 7, + "scans": [ + 40, + 46, + 52, + 58, + 63, + 69, + 72 + ], + "per_scan": [ + { + "scan": 40, + "rt": 0.10902618, + "i_sum": 248183968.0, + "i_norm_max": 1.0 + }, + { + "scan": 46, + "rt": 0.12405935, + "i_sum": 209994896.0, + "i_norm_max": 1.0 + }, + { + "scan": 52, + "rt": 0.1392031, + "i_sum": 194694000.0, + "i_norm_max": 1.0 + }, + { + "scan": 58, + "rt": 0.15438843, + "i_sum": 162538608.0, + "i_norm_max": 1.0 + }, + { + "scan": 63, + "rt": 0.16727373, + "i_sum": 153578480.0, + "i_norm_max": 1.0 + }, + { + "scan": 69, + "rt": 0.18259023, + "i_sum": 145327760.0, + "i_norm_max": 1.0 + }, + { + "scan": 72, + "rt": 0.19305058, + "i_sum": 132149376.0, + "i_norm_max": 1.0 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_scan_range.json b/rust/references/engine/a3p_scan_range.json new file mode 100644 index 0000000..45a7d0f --- /dev/null +++ b/rust/references/engine/a3p_scan_range.json @@ -0,0 +1,23 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS1DATA) WHERE SCANMIN=20 AND SCANMAX=30", + "row_count": 2, + "scans": [ + 22, + 28 + ], + "per_scan": [ + { + "scan": 22, + "rt": 0.064170165, + "i_sum": 401863008.0, + "i_norm_max": 1.0 + }, + { + "scan": 28, + "rt": 0.079057633, + "i_sum": 373267264.0, + "i_norm_max": 1.0 + } + ] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_scannum_prec226.json b/rust/references/engine/a3p_scannum_prec226.json new file mode 100644 index 0000000..1f8cbea --- /dev/null +++ b/rust/references/engine/a3p_scannum_prec226.json @@ -0,0 +1,9 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scannum(MS2DATA) WHERE MS2PREC=226.18:TOLERANCEMZ=0.5", + "row_count": 1, + "scans": [ + 53 + ], + "per_scan": [] +} \ No newline at end of file diff --git a/rust/references/engine/a3p_scansum_ms1_100.json b/rust/references/engine/a3p_scansum_ms1_100.json new file mode 100644 index 0000000..810bae3 --- /dev/null +++ b/rust/references/engine/a3p_scansum_ms1_100.json @@ -0,0 +1,38 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scansum(MS1DATA) WHERE 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mode 100644 index 0000000..82619e1 --- /dev/null +++ b/rust/references/engine/a3p_var_prod_fe.json @@ -0,0 +1,1329 @@ +{ + "file": "tests/data/GNPS00002_A3_p.mzML", + "query": "QUERY scaninfo(MS2DATA) WHERE MS2PROD=X AND MS2PROD=2.0*(X - formula(Fe))", + "row_count": 120, + "scans": [ + 6, + 6, + 6, + 7, + 8, + 8, + 9, + 10, + 10, + 10, + 10, + 10, + 12, + 13, + 13, + 13, + 14, + 17, + 18, + 19, + 19, + 19, + 19, + 20, + 21, + 23, + 23, + 23, + 23, + 24, + 25, + 25, + 25, + 25, + 25, + 25, + 26, + 26, + 26, + 27, + 27, + 27, + 29, + 31, + 31, + 31, + 32, + 32, + 32, + 33, + 33, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 37, + 38, + 38, + 39, + 41, + 45, + 45, + 49, + 50, + 53, + 53, + 55, + 59, + 59, + 59, + 59, + 60, + 60, + 60, + 60, + 60, + 60, + 60, + 60, + 61, + 61, + 64, + 64, + 64, + 65, + 65, + 66, + 66, + 66, + 66, + 70, + 71, + 73, + 73, + 74, + 74, + 75, + 77, + 79, + 79, + 81, + 83, + 84, + 84, + 94, + 96, + 96, + 101, + 101, + 102, + 102, + 104, + 104, + 104, + 108, + 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