Struct AcquisitionScheme 

pub struct AcquisitionScheme {
    pub version: u16,
    pub instrument: InstrumentKind,
    pub cycle: Vec<AcquisitionEvent>,
    pub repeat: RepeatPolicy,
    pub mz_range: (f64, f64),
    pub provenance: Provenance,
}

A vendor-neutral DIA acquisition design.

Fields

version: u16

instrument: InstrumentKind

cycle: Vec<AcquisitionEvent>

repeat: RepeatPolicy

mz_range: (f64, f64)

provenance: Provenance

Implementations

impl AcquisitionScheme

pub fn windows(&self) -> impl Iterator<Item = &DiaWindow>

Iterate every DIA window across all MS2 frames in the cycle.

pub fn ms1_count(&self) -> usize

Number of MS1 events in one cycle.

pub fn num_cycles(&self) -> Option<u64>

Number of full cycles that fit the gradient (if derivable).

pub fn dia_frame_schedule( &self, ) -> Vec<(u32, f64, u8, Option<f64>, Option<f64>, Option<f64>)>

Expand a FixedCycleTime DIA scheme into a per-frame schedule over the whole gradient — the synthesized analogue of thermo_frame_schedule for schemes that carry no per-scan timing (e.g. a SCIEX .wiff SWATH method). Each cycle emits its events (MS1 then one MS2 frame per window) at evenly-spaced times within the cycle. Rows are (scan, retention_time_s, ms_level, isolation_center_mz, isolation_width_mz, collision_energy); the MS1 row’s isolation/CE are None, and a window’s CE is resolved from its CollisionEnergyPolicy at the window center (None if the policy is Unknown). Empty unless repeat is FixedCycleTime.

pub fn from_window_table( instrument: InstrumentKind, ms1: Ms1Event, windows: Vec<DiaWindow>, repeat: RepeatPolicy, mz_range: (f64, f64), ) -> Self

Build a scheme from an explicit window list (injected / CSV). One MS1 followed by one single-window MS2 frame per window.

pub fn validate(&self) -> Result<(), String>

Validate internal consistency. Returns a human-readable error on the first problem found.

impl AcquisitionScheme

pub fn to_bruker_windows(&self) -> Result<Vec<DiaMsMsWindow>, String>

Render the scheme’s MS2 windows as Bruker DiaFrameMsMsWindows rows — the backward-compatibility adapter for the existing timsTOF write path.

Each MS2 frame is one window group; its windows must carry TimsMobility geometry (the Bruker-grid scan ranges). The WindowGroup id is the frame’s preserved DiaMs2Frame::vendor_group_id when present (so a Bruker round-trip keeps the ids that DiaFrameMsMsInfo references), else a 1..N fallback in cycle order. A Linear CE policy is resolved at the window center (a lossy materialization, not an inverse); Unknown CE and non-timsTOF schemes are rejected. The scheme is validated first.

Row order is not meaningful (the SQLite table has none); the companion frame→group table DiaFrameMsMsInfo needs the run frame schedule and is a separate step.

pub fn to_bruker_info( &self, num_frames: u32, ) -> Result<Vec<DiaMsMisInfo>, String>

Generate the Bruker DiaFrameMsMsInfo (frame → window group) rows for a run of num_frames total frames, tiling the scheme’s cycle. Cycle position (frame_id - 1) % cycle_len selects the event (1-based frame ids), MS1 frames produce no row, and each MS2 frame maps to its window-group id (the same ids to_bruker_windows emits, so the two tables reference the same groups). The final cycle may be partial.

Precondition: this models a clean generated run — frame 1 is the cycle’s leading MS1 and frame ids are contiguous (as TimSim produces). It is not a reproducer for arbitrary real files with prefix/calibration frames, gaps, or acquisition starting mid-cycle.

pub fn to_bruker_tables( &self, num_frames: u32, ) -> Result<(Vec<DiaMsMsWindow>, Vec<DiaMsMisInfo>), String>

Both Bruker DIA tables for a num_frames-frame run: the DiaFrameMsMsWindows rows and the DiaFrameMsMsInfo (frame→group) rows, with consistent window-group ids.

pub fn from_bruker_d<P: AsRef<Path>>(path: P) -> Result<Self>

Extract the acquisition scheme from a real Bruker timsTOF DIA .d.

Reads DiaFrameMsMsWindows and the frame table. Each window group becomes one DiaMs2Frame holding its mobility-partitioned windows (TimsMobility geometry — the scan ranges are Bruker-grid coordinates), preceded by a single MS1 event. Cycle timing comes from the spacing of the precursor (MS1) frames. The returned scheme is validated.

Window groups (frames) are ordered by their first occurrence in DiaFrameMsMsInfo (ascending frame id), i.e. the real acquisition order within a cycle — not merely ascending WindowGroup id — so the cycle faithfully represents permuted/reused group numbering. (If the info table is absent, falls back to ascending group id.)

Trait Implementations

impl Clone for AcquisitionScheme

fn clone(&self) -> AcquisitionScheme

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for AcquisitionScheme

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.