// AlignmentProb computes the probability of the sequence `s` aligning
// with the HMM in `frag`. The sequence must have length equivalent
// to the fragment size.
func (lib *sequenceHMM) AlignmentProb(fragi int, s seq.Sequence) seq.Prob {
frag := lib.Fragments[fragi]
if s.Len() != len(frag.Nodes) {
panic(fmt.Sprintf("Sequence length %d != fragment size %d",
s.Len(), len(frag.Nodes)))
}
return frag.ViterbiScore(s)
}
func expandCoarseSequence(db *mica.DB, seqId int, coarseSequence *seq.Sequence) ([]mica.OriginalSeq, error) {
originalSeqs, err := db.CoarseDB.Expand(db.ComDB, seqId, 0, coarseSequence.Len())
if err != nil {
return nil, err
}
return originalSeqs, nil
}
// NewFragment constructs a new fragment from a full query sequence and the
// hit from the HHR file.
//
// Since NewFragment requires access to the raw PDB alpha-carbon atoms (and
// the sequence) of the template hit, you'll also need to pass a path to the
// PDB database. (Which is a directory containing a flat list of all
// PDB files used to construct the corresponding hhblits database.) This
// database is usually located inside the 'pdb' directory contained in the
// corresponding hhsuite database. i.e., $HHLIB/data/pdb-select25/pdb
func NewFragment(
pdbDb PDBDatabase, qs seq.Sequence, hit hhr.Hit) (Fragment, error) {
pdbName := getTemplatePdbName(hit.Name)
pdbEntry, err := pdb.ReadPDB(path.Join(
pdbDb.PDB(), fmt.Sprintf("%s.pdb", pdbName)))
if err != nil {
pdbEntry, err = pdb.ReadPDB(path.Join(
pdbDb.PDB(), fmt.Sprintf("%s.ent.gz", pdbName)))
if err != nil {
return Fragment{}, err
}
}
// Load in the sequence from the PDB file using the SEQRES residues.
ts, te := hit.TemplateStart, hit.TemplateEnd
chain := pdbEntry.Chain(pdbName[4])
if chain == nil {
return Fragment{}, fmt.Errorf("Could not find chain '%c' in PDB "+
"entry '%s'.", pdbName[4], pdbEntry.Path)
}
tseq := seq.Sequence{
Name: pdbName,
Residues: make([]seq.Residue, te-ts+1),
}
// We copy here to avoid pinning pdb.Entry objects.
copy(tseq.Residues, chain.Sequence[ts-1:te])
frag := Fragment{
Query: qs.Slice(hit.QueryStart-1, hit.QueryEnd),
Template: tseq,
Hit: hit,
CaAtoms: nil,
}
// We designate "corrupt" if the query/template hit regions are of
// different length. i.e., we don't allow gaps (yet).
// BUG(burntsushi): Fragments with gaps are marked as corrupt.
if hit.QueryEnd-hit.QueryStart != hit.TemplateEnd-hit.TemplateStart {
return frag, nil
}
// We also designate "corrupt" if there are any gaps in our alpha-carbon
// atom list.
atoms := chain.SequenceCaAtomSlice(ts-1, te)
if atoms == nil {
return frag, nil
}
// One again, we copy to avoid pinning memory.
frag.CaAtoms = make([]structure.Coords, len(atoms))
copy(frag.CaAtoms, atoms)
return frag, nil
}
// Write writes a single FASTA entry to the underlying io.Writer.
//
// You may need to call Flush in order for the changes to be written.
//
// XXX: Currently, the sequence is not checked. Should it be?
func (w *Writer) Write(s seq.Sequence) error {
var out string
if w.Asterisk {
if w.Columns > 0 && s.Len()%w.Columns == 0 {
out = fmt.Sprintf("%s\n*\n", SequenceFasta(s, w.Columns))
} else {
out = fmt.Sprintf("%s*\n", SequenceFasta(s, w.Columns))
}
} else {
out = fmt.Sprintf("%s\n", SequenceFasta(s, w.Columns))
}
_, err := w.buf.WriteString(out)
return err
}
// SequenceBow is a helper function to compute a bag-of-words given a
// sequence fragment library and a query sequence.
//
// If the lib given is a weighted library, then the BOW returned will also
// be weighted.
//
// Note that this function should only be used when providing your own
// implementation of the SequenceBower interface. Otherwise, BOWs should
// be computed using the SequenceBow method of the interface.
func SequenceBow(lib fragbag.SequenceLibrary, s seq.Sequence) Bow {
var best, uplimit int
b := NewBow(lib.Size())
libSize := lib.FragmentSize()
uplimit = s.Len() - libSize
for i := 0; i <= uplimit; i++ {
best = lib.BestSequenceFragment(s.Slice(i, i+libSize))
if best < 0 {
continue
}
b.Freqs[best] += 1
}
if wlib, ok := lib.(fragbag.WeightedLibrary); ok {
b = b.Weighted(wlib)
}
return b
}
func expandCoarseSequence(db *cablastp.DB, seqId int, coarseSequence *seq.Sequence) ([]cablastp.OriginalSeq, error) {
originalSeqs, err := db.CoarseDB.Expand(db.ComDB, seqId, 0, coarseSequence.Len())
if err != nil {
return nil, err
}
// var redSeqs [originalSeqs]cablastp.ReducedSeq
// for _, oSeq := range originalSeqs {
// redSeq := &cablastp.ReducedSeq{
// &cablastp.Sequence{
// Name: readSeq.Seq.Name,
// Residues: readSeq.Seq.Residues,
// Offset: readSeq.Seq.Offset,
// Id: readSeq.Seq.Id,
// },
// }
// }
return originalSeqs, nil
}
func aminoFromStructure(chain *pdb.Chain) seq.Sequence {
var name string
if len(chain.Entry.Cath) > 0 {
name = chain.Entry.Cath
} else if len(chain.Entry.Scop) > 0 {
name = chain.Entry.Scop
} else {
name = fmt.Sprintf("%s%c", chain.Entry.IdCode, chain.Ident)
}
s := seq.Sequence{
Name: name,
Residues: make([]seq.Residue, 0, 50),
}
lasti := 0
for _, r := range chain.Models[0].Residues {
if lasti != r.SequenceNum {
s.Residues = append(s.Residues, r.Name)
lasti = r.SequenceNum
}
}
return s
}
// AlignmentProb computes the probability of the sequence `s` aligning
// with the profile in `frag`. The sequence must have length equivalent
// to the fragment size.
func (lib *sequenceProfile) AlignmentProb(fragi int, s seq.Sequence) seq.Prob {
frag := lib.Fragments[fragi]
if s.Len() != frag.Len() {
panic(fmt.Sprintf("Sequence length %d != fragment size %d",
s.Len(), frag.Len()))
}
prob := seq.Prob(0.0)
for c := 0; c < s.Len(); c++ {
prob += frag.Emissions[c].Lookup(s.Residues[c])
}
return prob
}
// Best returns the number of the fragment that best corresponds
// to the string of amino acids provided.
// The length of `sequence` must be equivalent to the fragment size.
//
// If no "good" fragments can be found, then `-1` is returned. This
// behavior will almost certainly change in the future.
func (lib *sequenceHMM) BestSequenceFragment(s seq.Sequence) int {
if s.Len() != lib.FragmentSize() {
panic(fmt.Sprintf("Sequence length %d != fragment size %d",
s.Len(), lib.FragmentSize()))
}
var testAlign seq.Prob
dynamicTable := seq.AllocTable(lib.FragmentSize(), s.Len())
bestAlign, bestFragNum := seq.MinProb, -1
for _, frag := range lib.Fragments {
testAlign = frag.ViterbiScoreMem(s, dynamicTable)
if bestAlign.Less(testAlign) {
bestAlign, bestFragNum = testAlign, frag.FragNumber
}
}
return bestFragNum
}
func main() {
pdbEntry := util.PDBRead(flag.Arg(0))
fasEntries := make([]seq.Sequence, 0, 5)
if !flagSeparateChains {
var fasEntry seq.Sequence
if len(pdbEntry.Chains) == 1 {
fasEntry.Name = chainHeader(pdbEntry.OneChain())
} else {
fasEntry.Name = fmt.Sprintf("%s", strings.ToLower(pdbEntry.IdCode))
}
seq := make([]seq.Residue, 0, 100)
for _, chain := range pdbEntry.Chains {
if isChainUsable(chain) {
seq = append(seq, chain.Sequence...)
}
}
fasEntry.Residues = seq
if len(fasEntry.Residues) == 0 {
util.Fatalf("Could not find any amino acids.")
}
fasEntries = append(fasEntries, fasEntry)
} else {
for _, chain := range pdbEntry.Chains {
if !isChainUsable(chain) {
continue
}
fasEntry := seq.Sequence{
Name: chainHeader(chain),
Residues: chain.Sequence,
}
fasEntries = append(fasEntries, fasEntry)
}
}
if len(fasEntries) == 0 {
util.Fatalf("Could not find any chains with amino acids.")
}
var fasOut io.Writer
if flag.NArg() == 1 {
fasOut = os.Stdout
} else {
if len(flagSplit) > 0 {
util.Fatalf("The '--split' option is incompatible with a single " +
"output file.")
}
fasOut = util.CreateFile(util.Arg(1))
}
if len(flagSplit) == 0 {
util.Assert(fasta.NewWriter(fasOut).WriteAll(fasEntries),
"Could not write FASTA file '%s'", fasOut)
} else {
for _, entry := range fasEntries {
fp := path.Join(flagSplit, fmt.Sprintf("%s.fasta", entry.Name))
out := util.CreateFile(fp)
w := fasta.NewWriter(out)
util.Assert(w.Write(entry), "Could not write to '%s'", fp)
util.Assert(w.Flush(), "Could not write to '%s'", fp)
}
}
}
// newFastaSeq creates a new *sequence value from seq's Sequence type, and
// ensures that all residues in the sequence are upper cased.
func newFastaSeq(id int, s seq.Sequence) *sequence {
return newSeq(id, s.Name, s.Bytes())
}
func NewFastaCoarseSeq(id int, s seq.Sequence) *CoarseSeq {
return NewCoarseSeq(id, s.Name, s.Bytes())
}
func (m MapConfig) computeMap(
pdbDb PDBDatabase, qseq seq.Sequence, qhhm *hmm.HHM) (*FragmentMap, error) {
type maybeFrag struct {
frags Fragments
err error
}
wg := new(sync.WaitGroup)
jobs := make(chan int, 10)
fragsChan := make(chan maybeFrag, 10)
workers := runtime.GOMAXPROCS(0)
if workers < 1 {
workers = 1
}
for i := 0; i < workers; i++ {
go func() {
wg.Add(1)
defer wg.Done()
min, max := m.WindowMin, m.WindowMax
CHANNEL:
for start := range jobs {
var best *Fragments
for end := min; end <= max && (start+end) <= qseq.Len(); end++ {
frags, err := FindFragments(
pdbDb, m.Blits, qhhm, qseq, start, start+end)
if err != nil {
fragsChan <- maybeFrag{
err: err,
}
continue CHANNEL
}
if best == nil || frags.better(*best) {
best = frags
}
}
fragsChan <- maybeFrag{
frags: *best,
}
}
}()
}
go func() {
for s := 0; s <= qseq.Len()-m.WindowMin; s += m.WindowIncrement {
jobs <- s
}
close(jobs)
wg.Wait()
close(fragsChan)
}()
fmap := &FragmentMap{
Name: qseq.Name,
Segments: make([]Fragments, 0, 50),
}
for maybeFrag := range fragsChan {
if maybeFrag.err != nil {
return nil, maybeFrag.err
}
fmap.Segments = append(fmap.Segments, maybeFrag.frags)
}
sort.Sort(fmap)
return fmap, nil
}
// ReadSequence is exported for use in other packages that read FASTA-like
// files.
//
// The 'translate' function is used when sequences are checked for valid
// characters.
//
// If you're just reading FASTA files, this method SHOULD NOT be used.
func (r *Reader) ReadSequence(translate Translator) (seq.Sequence, error) {
s := seq.Sequence{}
seenHeader := false
// Before entering the main loop, we have to check to see if we've
// already read this entry's header.
if r.nextHeader != nil {
s.Name = trimHeader(r.nextHeader)
r.nextHeader = nil
seenHeader = true
}
for {
line, err := r.buf.ReadBytes('\n')
if err == io.EOF {
if len(line) == 0 {
return s, io.EOF
}
} else if err != nil {
return seq.Sequence{}, fmt.Errorf("Error on line %d: %s",
r.line, err)
}
line = bytes.TrimSpace(line)
// If it's empty, increment the counter and skip ahead.
if len(line) == 0 {
r.line++
continue
}
// If the line starts with PIR junk, ignore the line.
if bytes.HasPrefix(line, []byte("C;")) ||
bytes.HasPrefix(line, []byte("structure")) ||
bytes.HasPrefix(line, []byte("sequence")) {
r.line++
continue
}
// If we haven't seen the header yet, this better be it.
if !seenHeader {
if line[0] != '>' {
return seq.Sequence{},
fmt.Errorf("Expected '>', got '%c' on line %d.",
line[0], r.line)
}
// Trim the '>' and load this line into the header.
s.Name = trimHeader(line)
seenHeader = true
r.line++
continue
} else if line[0] == '>' {
// This means we've begun reading the next entry.
// So slap this line into 'nextHeader' and return the current entry.
r.nextHeader = line
r.line++
return s, nil
}
// Finally, time to start reading the sequence.
// If we trust the sequences, then we can just append this line
// willy nilly. Otherwise we've got to check each character.
if s.Residues == nil {
s.Residues = make([]seq.Residue, 0, 50)
}
if r.TrustSequences {
for _, b := range line {
s.Residues = append(s.Residues, seq.Residue(b))
}
} else {
for _, b := range line {
bNew, ok := translate(b)
if !ok {
return seq.Sequence{},
fmt.Errorf("Invalid character '%c' on line %d.",
b, r.line)
}
// If the zero byte is returned from translate, then we
// don't keep this residue around.
if bNew > 0 {
s.Residues = append(s.Residues, bNew)
}
}
}
r.line++
}
panic("unreachable")
}