feat(python): expose per-scan trailer parameters via RawFile.scan_parameters()#5
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feat(python): expose per-scan trailer parameters via RawFile.scan_parameters()#5oskarsari wants to merge 1 commit into
RawFile.scan_parameters()#5oskarsari wants to merge 1 commit into
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…ameters()
Add RawFile.scan_parameters(scan_number) -> dict | None, returning the per-scan
generic ("trailer") parameters as a {label: value} dict. Keys are the
instrument's own labels (e.g. "HCD Energy V:", "MS2 Isolation Width:") and
values keep their stored type (str / int / float / bool). The Rust core already
decodes these (RawFileReader::scan_parameters / GenericRecord); the bindings
previously surfaced only the typed subset on the scan() dict (e.g. the nominal
collision energy), so the calibrated trailer fields were unreachable from Python.
oskarsari
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RawFile.scan_parameters()
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What
Adds
RawFile.scan_parameters(scan_number) -> dict | Noneto the Python bindings, returning the per-scan "trailer" parameters as a{label: value}dict (orNonewhen the scan has no record).Why
The core already decodes the per-scan trailer:
RawFileReader::scan_parametersreturns aGenericRecordwithget/get_f64/get_string. The Python bindings, however, only surfaced a small typed subset on thescan()dict (e.g. the nominal collision energy), so the instrument's own trailer fields (e.g. the calibrated"HCD Energy V:"and"MS2 Isolation Width:") were unreachable from Python. This exposes them, mirroring the vendor reader's trailer-extra information.How
Thin wrapper over
reader.scan_parameters(scan_number): iterate the record's(label, value)pairs into aPyDict, converting eachGenericValueto the matching Python type (str / int / float / bool;NoneforGap). No new format work, just surfacing data the core already decodes similar to #1Testing
cargo fmt --check,cargo clippy --all-targets -- -D warnings, andcargo test --allpass. Built withmaturin developand verified the returned labels/values match the vendor reader on real Orbitrap files (e.g.scan_parameters(n)["HCD Energy V:"]agrees exactly).Checklist
[Unreleased]updatedcargo fmt/cargo clippy -D warnings/cargo test --allpass