entab 0.3.3

Record-format file reader
Documentation
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
use alloc::collections::BTreeMap;
use alloc::string::{String, ToString};
use alloc::vec::Vec;
use alloc::{format, vec};
use core::char::{decode_utf16, REPLACEMENT_CHARACTER};
use core::convert::TryFrom;

use crate::parsers::common::{EndOfFile, Skip};
use crate::parsers::{extract, Endian, FromSlice};
use crate::record::{StateMetadata, Value};
use crate::EtError;
use crate::{impl_reader, impl_record};

/// A UTF-16 string with a u32 header describing its length
#[derive(Debug, Default)]
pub struct PascalString16(String);

impl<'b: 's, 's> FromSlice<'b, 's> for PascalString16 {
    type State = ();

    fn parse(
        buffer: &[u8],
        _eof: bool,
        consumed: &mut usize,
        _state: &mut Self::State,
    ) -> Result<bool, EtError> {
        let length = usize::try_from(extract::<u32>(buffer, &mut 0, &mut Endian::Little)?)?;
        if buffer.len() < 4 * 2 * length * 2 {
            return Err(EtError::from("PascalString ended abruptly").incomplete());
        }
        *consumed += 4 + 2 * length;
        Ok(true)
    }

    fn get(&mut self, buffer: &'b [u8], _state: &'s Self::State) -> Result<(), EtError> {
        let iter = (4..buffer.len())
            .step_by(2)
            .map(|i| u16::from_le_bytes([buffer[i], buffer[i + 1]]));
        self.0 = decode_utf16(iter)
            .map(|r| r.unwrap_or(REPLACEMENT_CHARACTER))
            .collect::<String>();
        Ok(())
    }
}

/// The post-data trailer for a Thermo RAW file
#[derive(Clone, Copy, Debug, Default)]
pub struct ThermoRawTrailer {
    metadata_start: usize,
    coeffs_start: usize,
    n_scans: usize,
    min_mz: f64,
    max_mz: f64,
    min_time: f64,
    max_time: f64,
}

impl<'b: 's, 's> FromSlice<'b, 's> for ThermoRawTrailer {
    type State = u32; // just the version number

    fn parse(
        buffer: &[u8],
        _eof: bool,
        consumed: &mut usize,
        version: &mut Self::State,
    ) -> Result<bool, EtError> {
        if *version >= 64 && buffer.len() < 592 + 6980 {
            return Err(EtError::from("Trailer too short for version >= 64").incomplete());
        } else if *version >= 64 {
            *consumed += 592 + 6980;
        } else if *version >= 50 && buffer.len() < 592 + 6816 {
            return Err(EtError::from("Trailer too short for version >= 50").incomplete());
        } else if *version >= 50 {
            *consumed += 592 + 6816;
        } else {
            return Err("Version must be >= 50".into());
        }

        Ok(true)
    }

    fn get(&mut self, buffer: &'b [u8], version: &'s Self::State) -> Result<(), EtError> {
        // 592 bytes for misc information
        self.n_scans = usize::try_from(u32::extract(&buffer[12..16], &Endian::Little)?)?;
        // OR? these seem to be the same: u32::extract(&buffer[7376..7380], &Endian::Little)?
        self.min_mz = f64::extract(&buffer[56..64], &Endian::Little)?;
        self.max_mz = f64::extract(&buffer[64..72], &Endian::Little)?;
        self.min_time = f64::extract(&buffer[72..80], &Endian::Little)?;
        self.max_time = f64::extract(&buffer[80..88], &Endian::Little)?;
        self.coeffs_start = if *version >= 64 {
            usize::try_from(u64::extract(&buffer[7448..7456], &Endian::Little)?)?
        } else {
            usize::try_from(u32::extract(&buffer[7368..7372], &Endian::Little)?)?
        };
        self.metadata_start = if *version >= 64 {
            usize::try_from(u64::extract(&buffer[7408..7416], &Endian::Little)?)?
        } else {
            usize::try_from(u32::extract(&buffer[28..32], &Endian::Little)?)?
        };

        Ok(())
    }
}

/// Scan metadata
#[derive(Clone, Copy, Debug, Default)]
pub struct ThermoRawScanMetadata {
    time: f64,
    low_mz: f64,
    high_mz: f64,
}

impl<'b: 's, 's> FromSlice<'b, 's> for ThermoRawScanMetadata {
    type State = u32;

    fn parse(
        buffer: &[u8],
        _eof: bool,
        consumed: &mut usize,
        version: &mut Self::State,
    ) -> Result<bool, EtError> {
        let length = if *version >= 66 {
            88
        } else if *version >= 64 {
            80
        } else {
            72
        };
        if buffer.len() < length {
            return Err(EtError::from("Scan metadata incomplete").incomplete());
        }
        *consumed += length;
        Ok(true)
    }

    fn get(&mut self, buffer: &'b [u8], _version: &'s Self::State) -> Result<(), EtError> {
        self.time = f64::extract(&buffer[24..32], &Endian::Little)?;
        self.low_mz = f64::extract(&buffer[56..64], &Endian::Little)?;
        self.high_mz = f64::extract(&buffer[64..72], &Endian::Little)?;
        Ok(())
    }
}

/// Coefficients and other data about a scan
#[derive(Clone, Copy, Debug, Default)]
pub struct ThermoRawScanCoeffs {
    n_coeffs: u32,
    a: f64,
    b: f64,
    c: f64,
}

impl ThermoRawScanCoeffs {
    /// Convert a raw signal to a m/z value
    #[must_use]
    pub fn to_mz(&self, n: f64) -> f64 {
        match self.n_coeffs {
            0 => n,
            4 => self.a + self.b / n + self.c / n.powi(2),
            5 | 7 => self.a + self.b / n.powi(2) + self.c / n.powi(4),
            _ => unreachable!("Unparseable number of coefficients"),
        }
    }
}

impl<'b: 's, 's> FromSlice<'b, 's> for ThermoRawScanCoeffs {
    type State = (u32, usize);

    fn parse(
        buffer: &[u8],
        _eof: bool,
        consumed: &mut usize,
        (version, coeff_pos): &mut Self::State,
    ) -> Result<bool, EtError> {
        let mut record_len = if *version >= 66 {
            140
        } else if *version >= 63 {
            132
        } else if *version >= 62 {
            124
        } else if *version >= 57 {
            84
        } else {
            44
        };
        if buffer.len() < record_len {
            return Err(EtError::from("Coefficient data incomplete").incomplete());
        }

        let n_reactions =
            usize::try_from(u32::extract(&buffer[record_len - 4..], &Endian::Little)?)?;
        if *version >= 66 {
            record_len += n_reactions * 56;
        } else {
            record_len += n_reactions * 32;
        }
        record_len += 24;
        if buffer.len() < record_len {
            return Err(EtError::from("Coefficient reactions incomplete").incomplete());
        }

        *coeff_pos = record_len - 4;
        let n_coeffs = usize::try_from(u32::extract(&buffer[*coeff_pos..], &Endian::Little)?)?;
        record_len += n_coeffs * 8 + 8;
        if buffer.len() < record_len {
            return Err(EtError::from("Coefficients incomplete").incomplete());
        }

        if *version >= 66 {
            let extra = usize::try_from(u32::extract(&buffer[record_len - 8..], &Endian::Little)?)?;
            record_len += 4 + 8 * extra;
            if buffer.len() < record_len {
                return Err(EtError::from("Coefficients incomplete").incomplete());
            }
        }
        *consumed += record_len;
        Ok(true)
    }

    fn get(&mut self, buffer: &'b [u8], (_, coeff_pos): &'s Self::State) -> Result<(), EtError> {
        self.n_coeffs = u32::extract(&buffer[*coeff_pos..], &Endian::Little)?;
        if self.n_coeffs == 4 {
            self.a = f64::extract(&buffer[*coeff_pos + 12..], &Endian::Little)?;
            self.b = f64::extract(&buffer[*coeff_pos + 20..], &Endian::Little)?;
            self.c = f64::extract(&buffer[*coeff_pos + 28..], &Endian::Little)?;
        } else if self.n_coeffs == 5 || self.n_coeffs == 7 {
            self.a = f64::extract(&buffer[*coeff_pos + 20..], &Endian::Little)?;
            self.b = f64::extract(&buffer[*coeff_pos + 28..], &Endian::Little)?;
            self.c = f64::extract(&buffer[*coeff_pos + 36..], &Endian::Little)?;
        } else if self.n_coeffs != 0 {
            return Err("Unexpected number of coefficients".into());
        }
        Ok(())
    }
}

/// The state of a parser that handles Thermo RAW files
#[derive(Clone, Copy, Debug, Default)]
pub struct ThermoRawParams {
    version: u32,
    data_start: usize,
    trailer_start: usize,
    trailer: Option<ThermoRawTrailer>,
}

/// The state of a parser that handles Thermo RAW files
#[derive(Clone, Copy, Debug, Default)]
pub struct ThermoRawState {
    version: u32,
    metadata_pos: usize,
    coeffs_pos: usize,
    n_scans_left: usize,
    n_chunks_left: usize,
    n_points_left: usize,
    chunk_has_adjustment: bool,
    extra_bytes: usize,
    cur_time: f64,
    cur_freq: f64,
    base_freq: f64,
    freq_step: f64,
    cur_coeffs: ThermoRawScanCoeffs,
    cur_adjustment: f64,
}

impl ThermoRawState {
    /// Update the positions of the pointer in the metadata and coefficients sections
    ///
    /// # Errors
    /// If the amount consumed is larger than expected, an error will be returned.
    pub fn data_consumed(&mut self, con: usize) -> Result<(), EtError> {
        if self.metadata_pos < con {
            return Err("Data section extended into metadata section".into());
        } else if self.coeffs_pos < con {
            return Err("Data section extended into coefficients section".into());
        }
        self.metadata_pos -= con;
        self.coeffs_pos -= con;
        Ok(())
    }
}

impl StateMetadata for ThermoRawState {
    fn metadata(&self) -> BTreeMap<String, Value> {
        let mut map = BTreeMap::new();
        drop(map.insert("version".to_string(), self.version.into()));
        map
    }

    fn header(&self) -> Vec<&str> {
        vec!["time", "mz", "intensity"]
    }
}

impl<'b: 's, 's> FromSlice<'b, 's> for ThermoRawState {
    type State = ThermoRawParams;

    fn parse(
        buffer: &[u8],
        eof: bool,
        consumed: &mut usize,
        state: &mut Self::State,
    ) -> Result<bool, EtError> {
        // make sure the entire file is read in. unfortunately a few of the metadata fields needed
        // to parse the main data body are located near the end of the file (e.g. times,
        // transformation coefficients to convert raw signals into m/zs) so this would basically
        // happen anyhow. by doing it here, we prevent having to reparse because of an incomplete
        // elsewhere
        if !EndOfFile::parse(buffer, eof, &mut 0, &mut ())? {
            return Ok(false);
        }

        // now return to regular parsing
        if buffer.len() < 1420 {
            return Err(EtError::from("Header much too short").incomplete());
        }
        if &buffer[..2] != b"\x01\xA1" {
            return Err("Bad magic".into());
        }
        if state.version == 0 {
            // get the version number
            state.version = u32::extract(&buffer[36..40], &Endian::Little)?;
        }

        if state.data_start == 0 && state.trailer_start == 0 {
            // the next value (40..48) is a u64 with the run time (?) in "windows time"
            let con = &mut 1420;
            for _ in 1..=13 {
                let _ = PascalString16::parse(&buffer[*con..], eof, con, &mut ())?;
            }
            if state.version >= 50 {
                for _ in 14..=16 {
                    let _ = PascalString16::parse(&buffer[*con..], eof, con, &mut ())?;
                }
                let _ = extract::<u32>(buffer, con, &mut Endian::Little)?;
            }
            if state.version >= 60 {
                for _ in 17..=31 {
                    let _ = PascalString16::parse(&buffer[*con..], eof, con, &mut ())?;
                }
            }

            if state.version < 57 {
                // TODO: find some examples of these?
                return Err(format!(
                    "Old RAW files (version {}) are not supported yet",
                    state.version
                )
                .into());
            } else if state.version < 64 {
                let _: Skip = extract(buffer, con, &mut 52)?;
                state.data_start =
                    usize::try_from(extract::<u32>(buffer, con, &mut Endian::Little)?)?;
                let _: Skip = extract(buffer, con, &mut 16)?;
                state.trailer_start =
                    usize::try_from(extract::<u32>(buffer, con, &mut Endian::Little)?)?;
            } else {
                let _: Skip = extract(buffer, con, &mut 836)?;
                state.data_start =
                    usize::try_from(extract::<u64>(buffer, con, &mut Endian::Little)?)?;
                let _: Skip = extract(buffer, con, &mut 8)?;
                state.trailer_start =
                    usize::try_from(extract::<u64>(buffer, con, &mut Endian::Little)?)?;
            }
        }

        if state.trailer.is_none() {
            // load everything until the run_header_start; annoyingly, we need to parse the trailer
            // *after* all of the data to convert the "signal id" into a m/z for Orbtraps and other
            // instruments
            let _: Skip = extract(buffer, &mut 0, &mut state.trailer_start)?;
            let mut trailer_start = state.trailer_start;
            state.trailer = Some(extract::<ThermoRawTrailer>(
                buffer,
                &mut trailer_start,
                &mut state.version,
            )?);
        }

        *consumed += state.data_start;
        Ok(true)
    }

    fn get(&mut self, buffer: &'b [u8], state: &'s Self::State) -> Result<(), EtError> {
        self.version = u32::extract(&buffer[36..40], &Endian::Little)?;
        let trailer = state
            .trailer
            .ok_or_else(|| EtError::from("Trailer missing?"))?;
        self.metadata_pos = trailer.metadata_start - state.data_start;
        self.coeffs_pos = trailer.coeffs_start - state.data_start + 4;
        self.n_scans_left = trailer.n_scans;
        Ok(())
    }
}

/// A single data point from a Thermo RAW file
#[derive(Clone, Copy, Debug, Default)]
pub struct ThermoRawRecord {
    /// The time the reading was taken at
    pub time: f64,
    /// The mz value of the reading
    pub mz: f64,
    /// The intensity recorded
    pub intensity: f32,
}

impl_record!(ThermoRawRecord: time, mz, intensity);

impl<'b: 's, 's> FromSlice<'b, 's> for ThermoRawRecord {
    type State = ThermoRawState;

    fn parse(
        buffer: &[u8],
        _eof: bool,
        consumed: &mut usize,
        state: &mut Self::State,
    ) -> Result<bool, EtError> {
        let mut con = 0;
        if state.n_scans_left == 0 && state.n_chunks_left == 0 && state.n_points_left == 0 {
            return Ok(false);
        }
        let mut extra_bytes = state.extra_bytes;
        let mut n_scans_left = state.n_scans_left;
        let mut n_chunks_left = state.n_chunks_left;
        if state.n_chunks_left == 0 && state.n_points_left == 0 {
            let mut size_data = 0;
            while size_data == 0 {
                // skip the trailer from the last scan
                let _ = extract::<Skip>(buffer, &mut con, &mut extra_bytes)?;

                // read the extra metadata from the end of the file
                let scan_metadata: ThermoRawScanMetadata =
                    extract(buffer, &mut state.metadata_pos, &mut state.version)?;
                state.cur_time = scan_metadata.time;
                state.cur_coeffs = extract(buffer, &mut state.coeffs_pos, &mut (state.version, 0))?;

                // now read the record header itself
                let _ = extract::<Skip>(buffer, &mut con, &mut 4)?;
                size_data = extract::<u32>(buffer, &mut con, &mut Endian::Little)?;
                extra_bytes =
                    4 * usize::try_from(extract::<u32>(buffer, &mut con, &mut Endian::Little)?)?;
                // only the second bit `01000000` is ever set here?
                state.chunk_has_adjustment =
                    extract::<u32>(buffer, &mut con, &mut Endian::Little)? != 0;
                // three more sections we need to skip
                extra_bytes +=
                    4 * usize::try_from(extract::<u32>(buffer, &mut con, &mut Endian::Little)?)?;
                extra_bytes +=
                    4 * usize::try_from(extract::<u32>(buffer, &mut con, &mut Endian::Little)?)?;
                extra_bytes +=
                    4 * usize::try_from(extract::<u32>(buffer, &mut con, &mut Endian::Little)?)?;
                let _ = extract::<Skip>(buffer, &mut con, &mut 12)?;

                n_scans_left -= 1;
                if n_scans_left == 0 {
                    state.n_scans_left = n_scans_left;
                    return Ok(false);
                }
            }
            state.base_freq = extract(buffer, &mut con, &mut Endian::Little)?;
            state.freq_step = extract(buffer, &mut con, &mut Endian::Little)?;
            n_chunks_left =
                usize::try_from(extract::<u32>(buffer, &mut con, &mut Endian::Little)?)?;
            let _ = extract::<Skip>(buffer, &mut con, &mut 4)?;
        }
        if state.n_points_left == 0 {
            // read a chunk header
            let freq_offset = f64::from(extract::<u32>(buffer, &mut con, &mut Endian::Little)?);
            state.cur_freq = state.base_freq + state.freq_step * freq_offset - state.freq_step;
            state.n_points_left =
                usize::try_from(extract::<u32>(buffer, &mut con, &mut Endian::Little)?)?;
            if state.chunk_has_adjustment {
                state.cur_adjustment =
                    f64::from(extract::<f32>(buffer, &mut con, &mut Endian::Little)?);
            }
            n_chunks_left -= 1;
        }
        // include the point itself
        let _ = extract::<Skip>(buffer, &mut con, &mut 4)?;
        state.cur_freq += state.freq_step;

        state.n_scans_left = n_scans_left;
        state.n_chunks_left = n_chunks_left;
        state.n_points_left -= 1;
        state.extra_bytes = extra_bytes;
        state.data_consumed(con)?;
        *consumed += con;
        Ok(true)
    }

    fn get(&mut self, buffer: &'b [u8], state: &'s Self::State) -> Result<(), EtError> {
        self.time = state.cur_time;
        self.mz = state.cur_coeffs.to_mz(state.cur_freq) + state.cur_adjustment;
        self.intensity = f32::extract(&buffer[buffer.len() - 4..], &Endian::Little)?;
        Ok(())
    }
}

impl_reader!(
    ThermoRawReader,
    ThermoRawRecord,
    ThermoRawRecord,
    ThermoRawState,
    ThermoRawParams
);

// D648 - binary records (300 bytes long)
//
// 1464 - file path?

// for ThermoRawFileMS1MS2 -> start time = 0x25550C & 0x285A46
//

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

    #[test]
    fn test_thermo_raw() -> Result<(), EtError> {
        let rb: &[u8] = include_bytes!("../../../tests/data/small.RAW");
        let mut reader = ThermoRawReader::new(rb, None)?;
        let metadata = reader.metadata();
        assert_eq!(metadata["version"], 57.into());
        if let Some(ThermoRawRecord {
            time,
            mz,
            intensity,
        }) = reader.next()?
        {
            assert!((time - 0.004935).abs() < 0.000001);
            assert!((mz - 202.60682348271376).abs() < 0.000001);
            assert!((intensity - 1938.1174).abs() < 0.000001);
        } else {
            panic!("Thermo Raw reader returned bad record");
        }
        while reader.next()?.is_some() {}
        Ok(())
    }
}