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Merge commit '8faebba3f96210242892943d37e4fe9e8a5eed8d'
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@martin-steinegger
martin-steinegger committed Feb 14, 2024
2 parents dc272d5 + 8faebba commit f629bbe
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Showing 12 changed files with 175 additions and 82 deletions.
1 change: 1 addition & 0 deletions lib/mmseqs/src/CommandDeclarations.h
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Expand Up @@ -23,6 +23,7 @@ extern int convertkb(int argc, const char **argv, const Command& command);
extern int convertmsa(int argc, const char **argv, const Command& command);
extern int convertprofiledb(int argc, const char **argv, const Command& command);
extern int createdb(int argc, const char **argv, const Command& command);
extern int makepaddedseqdb(int argc, const char **argv, const Command& command);
extern int createindex(int argc, const char **argv, const Command& command);
extern int createlinindex(int argc, const char **argv, const Command& command);
extern int createseqfiledb(int argc, const char **argv, const Command& command);
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21 changes: 14 additions & 7 deletions lib/mmseqs/src/MMseqsBase.cpp
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Expand Up @@ -39,9 +39,9 @@ std::vector<Command> baseCommands = {
"Slower, sensitive clustering",
"mmseqs easy-cluster examples/DB.fasta result tmp\n"
"# Cluster output\n"
"# - result_rep_seq.fasta: Representatives\n"
"# - result_all_seq.fasta: FASTA-like per cluster\n"
"# - result_cluster.tsv: Adjacency list\n\n"
"# - result_rep_seq.fasta: Representatives\n"
"# - result_all_seqs.fasta: FASTA-like per cluster\n"
"# - result_cluster.tsv: Adjacency list\n\n"
"# Important parameter: --min-seq-id, --cov-mode and -c \n"
"# --cov-mode \n"
"# 0 1 2\n"
Expand All @@ -62,9 +62,9 @@ std::vector<Command> baseCommands = {
"Fast linear time cluster, less sensitive clustering",
"mmseqs easy-linclust examples/DB.fasta result tmp\n\n"
"# Linclust output\n"
"# - result_rep_seq.fasta: Representatives\n"
"# - result_all_seq.fasta: FASTA-like per cluster\n"
"# - result_cluster.tsv: Adjecency list\n\n"
"# - result_rep_seq.fasta: Representatives\n"
"# - result_all_seqs.fasta: FASTA-like per cluster\n"
"# - result_cluster.tsv: Adjecency list\n\n"
"# Important parameter: --min-seq-id, --cov-mode and -c \n"
"# --cov-mode \n"
"# 0 1 2\n"
Expand Down Expand Up @@ -130,14 +130,21 @@ std::vector<Command> baseCommands = {
"<i:fastaFile1[.gz|.bz2]> ... <i:fastaFileN[.gz|.bz2]>|<i:stdin> <o:sequenceDB>",
CITATION_MMSEQS2, {{"fast[a|q]File[.gz|bz2]|stdin", DbType::ACCESS_MODE_INPUT, DbType::NEED_DATA | DbType::VARIADIC, &DbValidator::flatfileStdinAndGeneric },
{"sequenceDB", DbType::ACCESS_MODE_OUTPUT, DbType::NEED_DATA, &DbValidator::flatfile }}},
{"makepaddedseqdb", makepaddedseqdb, &par.onlyverbosity, COMMAND_HIDDEN,
"Generate a padded sequence DB",
"Generate a padded sequence DB",
"Martin Steinegger <[email protected]>",
"<i:sequenceDB> <o:sequenceDB>",
CITATION_MMSEQS2, {{"sequenceDB", DbType::ACCESS_MODE_INPUT, DbType::NEED_DATA|DbType::NEED_HEADER, &DbValidator::sequenceDb },
{"sequenceIndexDB", DbType::ACCESS_MODE_OUTPUT, DbType::NEED_DATA, &DbValidator::sequenceDb }}},
{"appenddbtoindex", appenddbtoindex, &par.appenddbtoindex, COMMAND_HIDDEN,
NULL,
NULL,
"Milot Mirdita <[email protected]>",
"<i:DB1> ... <i:DBN> <o:DB>",
CITATION_MMSEQS2, {{"DB", DbType::ACCESS_MODE_INPUT, DbType::NEED_DATA | DbType::VARIADIC, &DbValidator::allDb },
{"DB", DbType::ACCESS_MODE_INPUT, DbType::NEED_DATA, &DbValidator::allDb }}},
{"indexdb", indexdb, &par.indexdb, COMMAND_HIDDEN,
{"indexdb", indexdb, &par.indexdb, COMMAND_HIDDEN,
NULL,
NULL,
"Martin Steinegger <[email protected]>",
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3 changes: 3 additions & 0 deletions lib/mmseqs/src/commons/Parameters.cpp
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Expand Up @@ -2573,6 +2573,9 @@ void Parameters::setDefaults() {
taxonomySearchMode = Parameters::TAXONOMY_APPROX_2BLCA;
taxonomyOutputMode = Parameters::TAXONOMY_OUTPUT_LCA;

// help
help = 0;

// substituion matrix
substitutionMatrices = {
{"nucleotide.out", nucleotide_out, nucleotide_out_len },
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55 changes: 47 additions & 8 deletions lib/mmseqs/src/prefiltering/CacheFriendlyOperations.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -36,7 +36,7 @@ CacheFriendlyOperations<BINSIZE>::~CacheFriendlyOperations<BINSIZE>(){

template<unsigned int BINSIZE>
size_t CacheFriendlyOperations<BINSIZE>::findDuplicates(IndexEntryLocal **input, CounterResult *output,
size_t outputSize, unsigned short indexFrom, unsigned short indexTo, bool computeTotalScore) {
size_t outputSize, unsigned short indexFrom, unsigned short indexTo, bool computeTotalScore) {
do {
setupBinPointer();
CounterResult *lastPosition = (binDataFrame + BINCOUNT * binSize) - 1;
Expand All @@ -58,12 +58,16 @@ size_t CacheFriendlyOperations<BINSIZE>::mergeElementsByScore(CounterResult *inp
}

template<unsigned int BINSIZE>
size_t CacheFriendlyOperations<BINSIZE>::mergeElementsByDiagonal(CounterResult *inputOutputArray, const size_t N) {
size_t CacheFriendlyOperations<BINSIZE>::mergeElementsByDiagonal(CounterResult *inputOutputArray, const size_t N, const bool keepScoredHits) {
do {
setupBinPointer();
hashElements(inputOutputArray, N);
} while(checkForOverflowAndResizeArray(false) == true); // overflowed occurred
return mergeDiagonalDuplicates(inputOutputArray);
if(keepScoredHits){
return mergeDiagonalKeepScoredHitsDuplicates(inputOutputArray);
}else{
return mergeDiagonalDuplicates(inputOutputArray);
}
}

template<unsigned int BINSIZE>
Expand Down Expand Up @@ -93,6 +97,7 @@ size_t CacheFriendlyOperations<BINSIZE>::mergeDiagonalDuplicates(CounterResult *
--n;
}
// combine diagonals
// we keep only the last diagonal element
for (size_t n = 0; n < currBinSize; n++) {
const CounterResult &element = binStartPos[n];
const unsigned int hashBinElement = element.id >> (MASK_0_5_BIT);
Expand All @@ -109,6 +114,40 @@ size_t CacheFriendlyOperations<BINSIZE>::mergeDiagonalDuplicates(CounterResult *
return doubleElementCount;
}


template<unsigned int BINSIZE>
size_t CacheFriendlyOperations<BINSIZE>::mergeDiagonalKeepScoredHitsDuplicates(CounterResult *output) {
size_t doubleElementCount = 0;
const CounterResult *bin_ref_pointer = binDataFrame;
// duplicateBitArray is already zero'd from findDuplicates

for (size_t bin = 0; bin < BINCOUNT; bin++) {
const CounterResult *binStartPos = (bin_ref_pointer + bin * binSize);
const size_t currBinSize = (bins[bin] - binStartPos);
// write diagonals + 1 in reverse order in the byte array
for (size_t n = 0; n < currBinSize; n++) {
const unsigned int element = binStartPos[n].id >> (MASK_0_5_BIT);
duplicateBitArray[element] = static_cast<unsigned char>(binStartPos[n].diagonal) + 1;
}
// combine diagonals
// we keep only the last diagonal element
size_t n = currBinSize - 1;
while (n != static_cast<size_t>(-1)) {
const CounterResult &element = binStartPos[n];
const unsigned int hashBinElement = element.id >> (MASK_0_5_BIT);
output[doubleElementCount].id = element.id;
output[doubleElementCount].count = element.count;
output[doubleElementCount].diagonal = element.diagonal;
// std::cout << output[doubleElementCount].id << " " << (int)output[doubleElementCount].count << " " << (int)static_cast<unsigned char>(output[doubleElementCount].diagonal) << std::endl;
// memory overflow can not happen since input array = output array
doubleElementCount += (output[doubleElementCount].count != 0 || duplicateBitArray[hashBinElement] != static_cast<unsigned char>(binStartPos[n].diagonal)) ? 1 : 0;
duplicateBitArray[hashBinElement] = static_cast<unsigned char>(element.diagonal);
--n;
}
}
return doubleElementCount;
}

template<unsigned int BINSIZE>
size_t CacheFriendlyOperations<BINSIZE>::mergeScoreDuplicates(CounterResult *output) {
size_t doubleElementCount = 0;
Expand Down Expand Up @@ -211,12 +250,12 @@ size_t CacheFriendlyOperations<BINSIZE>::findDuplicates(CounterResult *output, s
output[doubleElementCount].id = element;
output[doubleElementCount].count = 0;
output[doubleElementCount].diagonal = tmpElementBuffer[n].diagonal;
// const unsigned char diagonal = static_cast<unsigned char>(tmpElementBuffer[n].diagonal);
// const unsigned char diagonal = static_cast<unsigned char>(tmpElementBuffer[n].diagonal);
// memory overflow can not happen since input array = output array
// if(duplicateBitArray[hashBinElement] != tmpElementBuffer[n].diagonal){
// std::cout << "seq="<< output[doubleElementCount].id << "\tDiag=" << (int) output[doubleElementCount].diagonal
// << " dup.Array=" << (int)duplicateBitArray[hashBinElement] << " tmp.Arr="<< (int)tmpElementBuffer[n].diagonal << std::endl;
// }
// if(duplicateBitArray[hashBinElement] != tmpElementBuffer[n].diagonal){
// std::cout << "seq="<< output[doubleElementCount].id << "\tDiag=" << (int) output[doubleElementCount].diagonal
// << " dup.Array=" << (int)duplicateBitArray[hashBinElement] << " tmp.Arr="<< (int)tmpElementBuffer[n].diagonal << std::endl;
// }
doubleElementCount += (duplicateBitArray[hashBinElement] != static_cast<unsigned char>(tmpElementBuffer[n].diagonal)) ? 1 : 0;
duplicateBitArray[hashBinElement] = static_cast<unsigned char>(tmpElementBuffer[n].diagonal);
}
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4 changes: 3 additions & 1 deletion lib/mmseqs/src/prefiltering/CacheFriendlyOperations.h
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Expand Up @@ -81,7 +81,7 @@ class CacheFriendlyOperations {
size_t mergeElementsByScore(CounterResult *inputOutputArray, const size_t N);

// merge elements in CounterResult by diagonal, combines elements with same ids that occur after each other
size_t mergeElementsByDiagonal(CounterResult *inputOutputArray, const size_t N);
size_t mergeElementsByDiagonal(CounterResult *inputOutputArray, const size_t N, const bool keepScoredHits = false);

size_t keepMaxScoreElementOnly(CounterResult *inputOutputArray, const size_t N);

Expand Down Expand Up @@ -124,6 +124,8 @@ class CacheFriendlyOperations {

size_t mergeDiagonalDuplicates(CounterResult *output);

size_t mergeDiagonalKeepScoredHitsDuplicates(CounterResult *output);

size_t keepMaxElement(CounterResult *output);
};

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44 changes: 24 additions & 20 deletions lib/mmseqs/src/prefiltering/QueryMatcher.cpp
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Expand Up @@ -97,15 +97,17 @@ std::pair<hit_t*, size_t> QueryMatcher::matchQuery(Sequence *querySeq, unsigned
} else {
memset(compositionBias, 0, sizeof(float) * querySeq->L);
}

if(diagonalScoring == true){
ungappedAlignment->createProfile(querySeq, compositionBias);
}
size_t resultSize = match(querySeq, compositionBias);
if (hook != NULL) {
resultSize = hook->afterDiagonalMatchingHook(*this, resultSize);
}
std::pair<hit_t *, size_t> queryResult;
if (diagonalScoring) {
// write diagonal scores in count value
ungappedAlignment->processQuery(querySeq, compositionBias, foundDiagonals, resultSize);
ungappedAlignment->align(foundDiagonals, resultSize);
memset(scoreSizes, 0, SCORE_RANGE * sizeof(unsigned int));
CounterResult * resultReadPos = foundDiagonals;
CounterResult * resultWritePos = foundDiagonals + resultSize;
Expand Down Expand Up @@ -267,35 +269,37 @@ size_t QueryMatcher::match(Sequence *seq, float *compositionBias) {
//std::cout << seq->getDbKey() << std::endl;
//idx.printKmer(index[kmerPos], kmerSize, kmerSubMat->num2aa);
//std::cout << "\t" << current_i << "\t"<< index[kmerPos] << std::endl;
//for (size_t i = 0; i < seqListSize; i++) {
// char diag = entries[i].position_j - current_i;
// std::cout << "(" << entries[i].seqId << " " << (int) diag << ")\t";
//}
// for (size_t i = 0; i < seqListSize; i++) {
// if(23865 == entries[i].seqId ){
// char diag = entries[i].position_j - current_i;
// std::cout << "(" << entries[i].seqId << " " << (int) diag << ")\t";
// }
// }
//std::cout << std::endl;

// detected overflow while matching
if ((sequenceHits + seqListSize) >= lastSequenceHit) {
stats->diagonalOverflow = true;
// realloc foundDiagonals if only 10% of memory left
if((foundDiagonalsSize - overflowHitCount) < 0.1 * foundDiagonalsSize){
foundDiagonalsSize *= 1.5;
foundDiagonals = (CounterResult*) realloc(foundDiagonals, foundDiagonalsSize * sizeof(CounterResult));
if(foundDiagonals == NULL){
Debug(Debug::ERROR) << "Out of memory in QueryMatcher::match\n";
EXIT(EXIT_FAILURE);
}
}
// last pointer
indexPointer[current_i + 1] = sequenceHits;
//std::cout << "Overflow in i=" << indexStart << std::endl;
const size_t hitCount = findDuplicates(indexPointer,
foundDiagonals + overflowHitCount,
foundDiagonalsSize - overflowHitCount,
indexStart, current_i, (diagonalScoring == false));

// this happens only if we have two overflows in a row
if (overflowHitCount != 0) {
// merge lists, hitCount is max. dbSize so there can be no overflow in mergeElements
overflowHitCount = mergeElements(foundDiagonals, hitCount + overflowHitCount);
if(diagonalScoring == true){
overflowHitCount = mergeElements(foundDiagonals, hitCount + overflowHitCount, true);
// align the new diaognals
ungappedAlignment->align(foundDiagonals, overflowHitCount);
// We keep only the maximal diagonal scoring hit, so the max number of hits is DBsize
overflowHitCount = keepMaxScoreElementOnly(foundDiagonals, overflowHitCount);
} else {
// in case of scoring we just sum up in mergeElements, so the max number of hits is DBsize
// merge lists, hitCount is max. dbSize so there can be no overflow in mergeElements
overflowHitCount = mergeElements(foundDiagonals, hitCount + overflowHitCount);
}
} else {
overflowHitCount = hitCount;
}
Expand Down Expand Up @@ -463,11 +467,11 @@ size_t QueryMatcher::findDuplicates(IndexEntryLocal **hitsByIndex,
return localResultSize;
}

size_t QueryMatcher::mergeElements(CounterResult *foundDiagonals, size_t hitCounter) {
size_t QueryMatcher::mergeElements(CounterResult *foundDiagonals, size_t hitCounter, bool keepScoredHits) {
size_t overflowHitCount = 0;
#define MERGE_CASE(x) \
case x: overflowHitCount = diagonalScoring ? \
cachedOperation##x->mergeElementsByDiagonal(foundDiagonals,hitCounter) : \
cachedOperation##x->mergeElementsByDiagonal(foundDiagonals,hitCounter, keepScoredHits) : \
cachedOperation##x->mergeElementsByScore(foundDiagonals,hitCounter); \
break;

Expand Down
3 changes: 1 addition & 2 deletions lib/mmseqs/src/prefiltering/QueryMatcher.h
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Original file line number Diff line number Diff line change
Expand Up @@ -258,8 +258,7 @@ class QueryMatcher {
size_t findDuplicates(IndexEntryLocal **hitsByIndex, CounterResult *output,
size_t outputSize, unsigned short indexFrom, unsigned short indexTo, bool computeTotalScore);


size_t mergeElements(CounterResult *foundDiagonals, size_t hitCounter);
size_t mergeElements(CounterResult *foundDiagonals, size_t hitCounter, bool keepHitsWithCounts = false);

size_t keepMaxScoreElementOnly(CounterResult *foundDiagonals, size_t resultSize);

Expand Down
22 changes: 10 additions & 12 deletions lib/mmseqs/src/prefiltering/UngappedAlignment.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -22,13 +22,8 @@ UngappedAlignment::~UngappedAlignment() {
delete [] score_arr;
}

void UngappedAlignment::processQuery(Sequence *seq,
float *biasCorrection,
CounterResult *results,
size_t resultSize) {
createProfile(seq, biasCorrection, subMatrix->subMatrix);
queryLen = seq->L;
computeScores(queryProfile, seq->L, results, resultSize);
void UngappedAlignment::align(CounterResult *results, size_t resultSize) {
computeScores(queryProfile, queryLen, results, resultSize);
}


Expand Down Expand Up @@ -290,7 +285,7 @@ void UngappedAlignment::scoreDiagonalAndUpdateHits(const char * queryProfile,
// update score
for(size_t hitIdx = 0; hitIdx < hitSize; hitIdx++){
hits[seqs[hitIdx].id]->count = static_cast<unsigned char>(std::min(static_cast<unsigned int>(255),
score_arr[hitIdx]));
score_arr[hitIdx]));
if(seqs[hitIdx].seqLen == 1){
std::pair<const unsigned char *, const unsigned int> dbSeq = sequenceLookup->getSequence(hits[hitIdx]->id);
if(dbSeq.second >= 32768){
Expand Down Expand Up @@ -344,6 +339,10 @@ void UngappedAlignment::computeScores(const char *queryProfile,
// continue;
// }
const unsigned short currDiag = results[i].diagonal;
// skip results that already have a diagonal score
if(results[i].count != 0){
continue;
}
diagonalMatches[currDiag * DIAGONALBINSIZE + diagonalCounter[currDiag]] = &results[i];
diagonalCounter[currDiag]++;
if(diagonalCounter[currDiag] == DIAGONALBINSIZE) {
Expand Down Expand Up @@ -384,9 +383,8 @@ void UngappedAlignment::extractScores(unsigned int *score_arr, simd_int score) {


void UngappedAlignment::createProfile(Sequence *seq,
float * biasCorrection,
short **subMat) {

float * biasCorrection) {
queryLen = seq->L;
if(Parameters::isEqualDbtype(seq->getSequenceType(), Parameters::DBTYPE_HMM_PROFILE)) {
memset(queryProfile, 0, (Sequence::PROFILE_AA_SIZE + 1) * seq->L);
}else{
Expand All @@ -409,7 +407,7 @@ void UngappedAlignment::createProfile(Sequence *seq,
for (int pos = 0; pos < seq->L; pos++) {
unsigned int aaIdx = seq->numSequence[pos];
for (int i = 0; i < subMatrix->alphabetSize; i++) {
queryProfile[pos * (Sequence::PROFILE_AA_SIZE + 1) + i] = (subMat[aaIdx][i] + aaCorrectionScore[pos]);
queryProfile[pos * (Sequence::PROFILE_AA_SIZE + 1) + i] = (subMatrix->subMatrix[aaIdx][i] + aaCorrectionScore[pos]);
}
}
}
Expand Down
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