rustkmer 0.5.2

High-performance k-mer counting tool in Rust
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
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
//! Database persistence utilities for KmerCounter database saving and loading

use crate::core::metadata::{
    create_metadata, load_metadata, save_metadata, validate_metadata, DatabaseMetadata,
};
use std::collections::HashMap;
use std::fs;
use std::io::{self, BufRead, BufReader, BufWriter, Read, Write};
use std::path::Path;
// use std::time::{SystemTime, UNIX_EPOCH}; // Unused imports
use byteorder::{LittleEndian, ReadBytesExt, WriteBytesExt};
use flate2::{read::GzDecoder, write::GzEncoder, Compression};
use sha2::{Digest, Sha256};
use thiserror::Error;

/// Error types for database persistence operations
#[derive(Debug, Error)]
pub enum PersistenceError {
    #[error("IO error: {0}")]
    IoError(#[from] std::io::Error),

    #[error("Serialization error: {0}")]
    SerializationError(#[from] serde_json::Error),

    #[error("Metadata error: {0}")]
    MetadataError(#[from] crate::core::metadata::MetadataError),

    #[error("Invalid database format: {0}")]
    InvalidFormat(String),

    #[error("Version mismatch: expected {expected}, got {actual}")]
    VersionMismatch { expected: String, actual: String },

    #[error("Checksum validation failed")]
    ChecksumError,

    #[error("K-mer size mismatch: expected {expected}, got {actual}")]
    KmerSizeMismatch { expected: usize, actual: usize },

    #[error("Canonical mode mismatch: expected {expected}, got {actual}")]
    CanonicalMismatch { expected: bool, actual: bool },
}

/// Configuration for database persistence operations
#[derive(Debug, Clone)]
pub struct PersistenceConfig {
    pub compression_enabled: bool,
    pub compression_level: u8,
    pub checksum_enabled: bool,
    pub buffer_size: usize,
}

impl Default for PersistenceConfig {
    fn default() -> Self {
        Self {
            compression_enabled: true,
            compression_level: 6,
            checksum_enabled: true,
            buffer_size: 8192,
        }
    }
}

/// Save k-mer counts to a hybrid database format (JSON metadata + binary data)
pub fn save_kmer_database(
    kmer_counts: &HashMap<String, u64>,
    database_path: &Path,
    kmer_size: usize,
    canonical: bool,
    source_files: Vec<String>,
    config: PersistenceConfig,
) -> Result<(), PersistenceError> {
    // Create database directory if it doesn't exist
    fs::create_dir_all(database_path)?;

    // Create metadata
    let mut metadata = create_metadata(kmer_size, canonical, source_files);

    // Update statistics
    metadata.total_kmers = kmer_counts.values().sum();
    metadata.unique_kmers = kmer_counts.len() as u64;
    metadata.performance.creation_time_seconds = 0.0; // Not tracked in this context
    metadata.performance.files_processed = 1; // Single save operation

    // Generate data file path
    let data_file_path = database_path.join("data.rkdb");
    let data_file_path_compressed = database_path.join("data.rkdb.gz");

    // Save binary k-mer data
    let (data_size_bytes, actual_data_size) = if config.compression_enabled {
        save_kmer_data_compressed(
            kmer_counts,
            &data_file_path_compressed,
            config.buffer_size,
            config.compression_level,
        )?
    } else {
        save_kmer_data_uncompressed(kmer_counts, &data_file_path, config.buffer_size)?
    };

    // Update metadata with file information
    metadata.performance.input_size_bytes = data_size_bytes;
    metadata.performance.output_size_bytes = actual_data_size;
    metadata.performance.calculate_compression_ratio();

    // Generate checksums if enabled
    if config.checksum_enabled {
        let checksums = generate_checksums(&[
            ("metadata.json", &database_path.join("metadata.json")),
            if config.compression_enabled {
                ("data.rkdb.gz", &data_file_path_compressed)
            } else {
                ("data.rkdb", &data_file_path)
            },
        ])?;

        save_checksums(database_path, &checksums)?;
    }

    // Save metadata
    let metadata_path = database_path.join("metadata.json");
    save_metadata(&metadata, &metadata_path)?;

    Ok(())
}

/// Save k-mer data in compressed format
fn save_kmer_data_compressed(
    kmer_counts: &HashMap<String, u64>,
    file_path: &Path,
    buffer_size: usize,
    compression_level: u8,
) -> Result<(u64, u64), PersistenceError> {
    let file = fs::File::create(file_path)?;
    let encoder = GzEncoder::new(file, Compression::new(compression_level as u32));
    let mut writer = BufWriter::with_capacity(buffer_size, encoder);

    // Write header information
    writer.write_u64::<LittleEndian>(kmer_counts.len() as u64)?;
    writer.write_u32::<LittleEndian>(21)?; // k-mer size placeholder - should be parameterized

    // Write k-mer data
    let _total_data_size = 12u64; // header size
    let mut uncompressed_size = 12u64;

    for (kmer, count) in kmer_counts {
        // Encode k-mer to bytes (simple encoding for now)
        let kmer_bytes = encode_kmer_to_bytes(kmer)?;

        writer.write_u32::<LittleEndian>(kmer_bytes.len() as u32)?;
        writer.write_all(&kmer_bytes)?;
        writer.write_u64::<LittleEndian>(*count)?;

        uncompressed_size += (4 + kmer_bytes.len() + 8) as u64;
    }

    writer.flush()?;
    drop(writer); // Ensure all data is written

    let compressed_size = fs::metadata(file_path)?.len();
    Ok((uncompressed_size, compressed_size))
}

/// Save k-mer data in uncompressed format
fn save_kmer_data_uncompressed(
    kmer_counts: &HashMap<String, u64>,
    file_path: &Path,
    buffer_size: usize,
) -> Result<(u64, u64), PersistenceError> {
    let file = fs::File::create(file_path)?;
    let mut writer = BufWriter::with_capacity(buffer_size, file);

    // Write header information
    writer.write_u64::<LittleEndian>(kmer_counts.len() as u64)?;
    writer.write_u32::<LittleEndian>(21)?; // k-mer size placeholder

    // Write k-mer data
    let mut total_size = 12u64; // header size

    for (kmer, count) in kmer_counts {
        let kmer_bytes = encode_kmer_to_bytes(kmer)?;

        writer.write_u32::<LittleEndian>(kmer_bytes.len() as u32)?;
        writer.write_all(&kmer_bytes)?;
        writer.write_u64::<LittleEndian>(*count)?;

        total_size += (4 + kmer_bytes.len() + 8) as u64;
    }

    writer.flush()?;
    drop(writer);

    Ok((total_size, total_size))
}

/// Load k-mer counts from a hybrid database format
pub fn load_kmer_database(
    database_path: &Path,
    config: &PersistenceConfig,
) -> Result<(HashMap<String, u64>, DatabaseMetadata), PersistenceError> {
    // Load and validate metadata
    let metadata_path = database_path.join("metadata.json");
    let metadata = load_metadata(&metadata_path)?;

    // Validate metadata (pass the metadata file path, not directory path)
    validate_metadata(&metadata_path)?;

    // Determine data file path
    let data_file_path = if config.compression_enabled {
        let compressed_path = database_path.join("data.rkdb.gz");
        if compressed_path.exists() {
            compressed_path
        } else {
            database_path.join("data.rkdb")
        }
    } else {
        database_path.join("data.rkdb")
    };

    // Load k-mer data
    let kmer_counts = if data_file_path.extension().map_or(false, |ext| ext == "gz") {
        load_kmer_data_compressed(&data_file_path, config.buffer_size)?
    } else {
        load_kmer_data_uncompressed(&data_file_path, config.buffer_size)?
    };

    // Validate against metadata
    if kmer_counts.len() != metadata.unique_kmers as usize {
        return Err(PersistenceError::InvalidFormat(format!(
            "K-mer count mismatch: metadata reports {}, loaded {}",
            metadata.unique_kmers,
            kmer_counts.len()
        )));
    }

    Ok((kmer_counts, metadata))
}

/// Load k-mer data from compressed format
fn load_kmer_data_compressed(
    file_path: &Path,
    buffer_size: usize,
) -> Result<HashMap<String, u64>, PersistenceError> {
    let file = fs::File::open(file_path)?;
    let decoder = GzDecoder::new(file);
    let mut reader = BufReader::with_capacity(buffer_size, decoder);

    load_kmer_data_from_reader(&mut reader)
}

/// Load k-mer data from uncompressed format
fn load_kmer_data_uncompressed(
    file_path: &Path,
    buffer_size: usize,
) -> Result<HashMap<String, u64>, PersistenceError> {
    let file = fs::File::open(file_path)?;
    let mut reader = BufReader::with_capacity(buffer_size, file);

    load_kmer_data_from_reader(&mut reader)
}

/// Load k-mer data from a generic reader
fn load_kmer_data_from_reader<R: ReadBytesExt>(
    reader: &mut R,
) -> Result<HashMap<String, u64>, PersistenceError> {
    let mut kmer_counts = HashMap::new();

    // Read header
    let num_kmers = reader.read_u64::<LittleEndian>()?;
    let _kmer_size = reader.read_u32::<LittleEndian>()?;

    // Read k-mer data
    for _ in 0..num_kmers {
        let kmer_len = reader.read_u32::<LittleEndian>()?;
        let mut kmer_bytes = vec![0u8; kmer_len as usize];
        reader.read_exact(&mut kmer_bytes)?;

        let kmer = decode_kmer_from_bytes(&kmer_bytes)?;
        let count = reader.read_u64::<LittleEndian>()?;

        kmer_counts.insert(kmer, count);
    }

    Ok(kmer_counts)
}

/// Simple k-mer to bytes encoding (can be replaced with more efficient encoding)
fn encode_kmer_to_bytes(kmer: &str) -> Result<Vec<u8>, PersistenceError> {
    Ok(kmer.as_bytes().to_vec())
}

/// Simple bytes to k-mer decoding (can be replaced with more efficient decoding)
fn decode_kmer_from_bytes(bytes: &[u8]) -> Result<String, PersistenceError> {
    String::from_utf8(bytes.to_vec())
        .map_err(|e| PersistenceError::InvalidFormat(format!("Invalid k-mer encoding: {}", e)))
}

/// Generate SHA256 checksums for specified files
fn generate_checksums(files: &[(&str, &Path)]) -> Result<Vec<(String, String)>, PersistenceError> {
    let mut checksums = Vec::new();

    for (name, path) in files {
        if !path.exists() {
            continue;
        }

        let mut hasher = Sha256::new();
        let mut file = fs::File::open(path)?;
        let mut buffer = [0; 8192];

        loop {
            let bytes_read = file.read(&mut buffer)?;
            if bytes_read == 0 {
                break;
            }
            hasher.update(&buffer[..bytes_read]);
        }

        let checksum = format!("{:x}", hasher.finalize());
        checksums.push((name.to_string(), checksum));
    }

    Ok(checksums)
}

/// Save checksums to checksums.txt file
fn save_checksums(
    database_path: &Path,
    checksums: &[(String, String)],
) -> Result<(), PersistenceError> {
    let checksums_path = database_path.join("checksums.txt");
    let mut file = fs::File::create(checksums_path)?;

    for (filename, checksum) in checksums {
        writeln!(file, "{}  {}", checksum, filename)?;
    }

    Ok(())
}

/// Load and validate checksums from checksums.txt file
pub fn validate_checksums(database_path: &Path) -> Result<bool, PersistenceError> {
    let checksums_path = database_path.join("checksums.txt");
    if !checksums_path.exists() {
        return Ok(true); // No checksums to validate
    }

    let file = fs::File::open(&checksums_path)?;
    let reader = io::BufReader::new(file);

    let mut stored_checksums = HashMap::new();
    for line in io::BufReader::new(reader).lines() {
        let line = line?;
        let parts: Vec<&str> = line.splitn(3, ' ').collect();
        if parts.len() >= 2 {
            stored_checksums.insert(parts[1].to_string(), parts[0].to_string());
        }
    }

    // Verify each file's checksum
    for (filename, expected_checksum) in stored_checksums.iter() {
        let file_path = database_path.join(filename);
        if !file_path.exists() {
            return Err(PersistenceError::ChecksumError);
        }

        let actual_checksums = generate_checksums(&[(&filename, &file_path)])?;
        if let Some((_, actual_checksum)) = actual_checksums.first() {
            if actual_checksum != expected_checksum {
                return Err(PersistenceError::ChecksumError);
            }
        }
    }

    Ok(true)
}

/// Merge two databases and save the result
pub fn merge_databases(
    db1_path: &Path,
    db2_path: &Path,
    output_path: &Path,
    config: &PersistenceConfig,
) -> Result<DatabaseMetadata, PersistenceError> {
    // Load both databases
    let (mut counts1, mut metadata1) = load_kmer_database(db1_path, config)?;
    let (counts2, metadata2) = load_kmer_database(db2_path, config)?;

    // Validate compatibility
    if metadata1.kmer_size != metadata2.kmer_size {
        return Err(PersistenceError::KmerSizeMismatch {
            expected: metadata1.kmer_size,
            actual: metadata2.kmer_size,
        });
    }

    if metadata1.canonical != metadata2.canonical {
        return Err(PersistenceError::CanonicalMismatch {
            expected: metadata1.canonical,
            actual: metadata2.canonical,
        });
    }

    // Merge counts
    for (kmer, count) in counts2 {
        *counts1.entry(kmer).or_insert(0) += count;
    }

    // Update metadata for merged database
    metadata1.total_kmers = counts1.values().sum();
    metadata1.unique_kmers = counts1.len() as u64;
    metadata1.update_timestamp();

    // Merge source files
    metadata1
        .source_files
        .extend(metadata2.source_files.clone());

    // Create output directory
    fs::create_dir_all(output_path)?;

    // Save merged database
    save_kmer_database(
        &counts1,
        output_path,
        metadata1.kmer_size,
        metadata1.canonical,
        metadata1.source_files.clone(),
        config.clone(),
    )?;

    Ok(metadata1)
}

#[cfg(test)]
mod tests {
    use super::*;
    use std::collections::HashMap;
    use tempfile::tempdir;

    #[test]
    fn test_save_load_database() {
        let dir = tempdir().unwrap();
        let db_path = dir.path().join("test_db");

        let mut kmer_counts = HashMap::new();
        kmer_counts.insert("ATGC".to_string(), 10);
        kmer_counts.insert("CGAT".to_string(), 5);

        let config = PersistenceConfig::default();

        // Save database
        save_kmer_database(
            &kmer_counts,
            &db_path,
            4,
            false,
            vec!["test.fa".to_string()],
            config.clone(),
        )
        .unwrap();

        // Load database
        let (loaded_counts, metadata) = load_kmer_database(&db_path, &config).unwrap();

        assert_eq!(loaded_counts.len(), kmer_counts.len());
        assert_eq!(metadata.kmer_size, 4);
        assert!(!metadata.canonical);

        for (kmer, expected_count) in &kmer_counts {
            assert_eq!(loaded_counts.get(kmer), Some(expected_count));
        }
    }

    #[test]
    fn test_compression() {
        let dir = tempdir().unwrap();
        let _db_path = dir.path().join("compressed_db");

        let mut kmer_counts = HashMap::new();
        for i in 0..1000 {
            kmer_counts.insert(format!("ATGC{}", i), i);
        }

        let compressed_config = PersistenceConfig {
            compression_enabled: true,
            compression_level: 9,
            ..Default::default()
        };

        let uncompressed_config = PersistenceConfig {
            compression_enabled: false,
            ..Default::default()
        };

        // Save compressed
        let compressed_path = dir.path().join("compressed");
        save_kmer_database(
            &kmer_counts,
            &compressed_path,
            8,
            true,
            vec![],
            compressed_config,
        )
        .unwrap();

        // Save uncompressed
        let uncompressed_path = dir.path().join("uncompressed");
        save_kmer_database(
            &kmer_counts,
            &uncompressed_path,
            8,
            true,
            vec![],
            uncompressed_config,
        )
        .unwrap();

        // Compare sizes
        let compressed_size = fs::metadata(compressed_path.join("data.rkdb.gz"))
            .unwrap()
            .len();
        let uncompressed_size = fs::metadata(uncompressed_path.join("data.rkdb"))
            .unwrap()
            .len();

        assert!(
            compressed_size < uncompressed_size,
            "Compression should reduce file size"
        );
    }

    #[test]
    fn test_merge_databases() {
        let dir = tempdir().unwrap();
        let db1_path = dir.path().join("db1");
        let db2_path = dir.path().join("db2");
        let output_path = dir.path().join("merged");

        let config = PersistenceConfig::default();

        // Create first database
        let mut counts1 = HashMap::new();
        counts1.insert("ATGC".to_string(), 10);
        counts1.insert("CGAT".to_string(), 5);
        save_kmer_database(
            &counts1,
            &db1_path,
            4,
            false,
            vec!["db1.fa".to_string()],
            config.clone(),
        )
        .unwrap();

        // Create second database with overlapping k-mers
        let mut counts2 = HashMap::new();
        counts2.insert("ATGC".to_string(), 3); // Overlapping with db1
        counts2.insert("GCTA".to_string(), 7); // New k-mer
        save_kmer_database(
            &counts2,
            &db2_path,
            4,
            false,
            vec!["db2.fa".to_string()],
            config.clone(),
        )
        .unwrap();

        // Merge databases
        let merged_metadata = merge_databases(&db1_path, &db2_path, &output_path, &config).unwrap();

        // Verify merged result
        let (merged_counts, _) =
            load_kmer_database(&output_path, &PersistenceConfig::default()).unwrap();

        assert_eq!(merged_counts.get("ATGC"), Some(&13)); // 10 + 3
        assert_eq!(merged_counts.get("CGAT"), Some(&5)); // From db1 only
        assert_eq!(merged_counts.get("GCTA"), Some(&7)); // From db2 only
        assert_eq!(merged_metadata.source_files.len(), 2); // Both source files
    }
}