Exemplo n.º 1
0
func mkSeqProfile(c *command) {
	c.assertLeastNArg(3)

	structLib := util.StructureLibrary(c.flags.Arg(0))
	outPath := c.flags.Arg(1)
	entries := c.flags.Args()[2:]

	util.AssertOverwritable(outPath, flagOverwrite)
	saveto := util.CreateFile(outPath)

	// Initialize a frequency and null profile for each structural fragment.
	var freqProfiles []*seq.FrequencyProfile
	var fpChans []chan seq.Sequence
	for i := 0; i < structLib.Size(); i++ {
		fp := seq.NewFrequencyProfile(structLib.FragmentSize())
		freqProfiles = append(freqProfiles, fp)
		fpChans = append(fpChans, make(chan seq.Sequence))
	}

	// Now spin up a goroutine for each fragment that is responsible for
	// adding a sequence slice to itself.
	nullChan, nullProfile := addToNull()
	for i := 0; i < structLib.Size(); i++ {
		addToProfile(fpChans[i], freqProfiles[i])
	}

	// Create a channel that sends the PDB entries given.
	entryChan := make(chan string)
	go func() {
		for _, fp := range entries {
			entryChan <- fp
		}
		close(entryChan)
	}()

	progress := util.NewProgress(len(entries))
	for i := 0; i < flagCpu; i++ {
		wgPDBChains.Add(1)
		go func() {
			for entryPath := range entryChan {
				_, chains, err := util.PDBOpen(entryPath)
				progress.JobDone(err)
				if err != nil {
					continue
				}

				for _, chain := range chains {
					structureToSequence(structLib, chain, nullChan, fpChans)
				}
			}
			wgPDBChains.Done()
		}()
	}
	wgPDBChains.Wait()
	progress.Close()

	// We've finishing reading all the PDB inputs. Now close the channels
	// and let the sequence fragments finish.
	close(nullChan)
	for i := 0; i < structLib.Size(); i++ {
		close(fpChans[i])
	}
	wgSeqFragments.Wait()

	// Finally, add the sequence fragments to a new sequence fragment
	// library and save.
	profs := make([]*seq.Profile, structLib.Size())
	for i := 0; i < structLib.Size(); i++ {
		profs[i] = freqProfiles[i].Profile(nullProfile)
	}
	lib, err := fragbag.NewSequenceProfile(structLib.Name(), profs)
	util.Assert(err)
	util.Assert(fragbag.Save(saveto, lib))
}
Exemplo n.º 2
0
func mkSeqHMM(c *command) {
	c.assertLeastNArg(3)

	structLib := util.StructureLibrary(c.flags.Arg(0))
	outPath := c.flags.Arg(1)
	entries := c.flags.Args()[2:]

	util.AssertOverwritable(outPath, flagOverwrite)
	saveto := util.CreateFile(outPath)

	// Stores intermediate files produced by hhmake.
	tempDir, err := ioutil.TempDir("", "mk-seqlib-hmm")
	util.Assert(err, "Could not create temporary directory.")
	defer os.RemoveAll(tempDir)

	// Initialize a MSA for each structural fragment.
	var msas []seq.MSA
	var msaChans []chan seq.Sequence
	for i := 0; i < structLib.Size(); i++ {
		msa := seq.NewMSA()
		msa.SetLen(structLib.FragmentSize())
		msas = append(msas, msa)
		msaChans = append(msaChans, make(chan seq.Sequence))
	}

	// Now spin up a goroutine for each fragment that is responsible for
	// adding a sequence slice to itself.
	for i := 0; i < structLib.Size(); i++ {
		addToMSA(msaChans[i], &msas[i])
	}

	// Create a channel that sends the PDB entries given.
	entryChan := make(chan string)
	go func() {
		for _, fp := range entries {
			entryChan <- fp
		}
		close(entryChan)
	}()

	progress := util.NewProgress(len(entries))
	for i := 0; i < flagCpu; i++ {
		wgPDBChains.Add(1)
		go func() {
			for entryPath := range entryChan {
				_, chains, err := util.PDBOpen(entryPath)
				progress.JobDone(err)
				if err != nil {
					continue
				}

				for _, chain := range chains {
					structureToSequence(structLib, chain, nil, msaChans)
				}
			}
			wgPDBChains.Done()
		}()
	}
	wgPDBChains.Wait()
	progress.Close()

	// We've finishing reading all the PDB inputs. Now close the channels
	// and let the sequence fragments finish.
	for i := 0; i < structLib.Size(); i++ {
		close(msaChans[i])
	}
	wgSeqFragments.Wait()

	util.Verbosef("Building profile HMMs from MSAs...")

	// Finally, add the sequence fragments to a new sequence fragment
	// library and save.
	hmms := make([]*seq.HMM, structLib.Size())
	hhmake := func(i int) struct{} {
		fname := path.Join(tempDir, fmt.Sprintf("%d.fasta", i))
		f := util.CreateFile(fname)
		util.Assert(msa.WriteFasta(f, msas[i]))

		hhm, err := hhsuite.HHMakePseudo.Run(fname)
		util.Assert(err)
		hmms[i] = hhm.HMM
		return struct{}{} // my unifier sucks, i guess
	}
	fun.ParMap(hhmake, fun.Range(0, structLib.Size()))

	lib, err := fragbag.NewSequenceHMM(structLib.Name(), hmms)
	util.Assert(err)
	util.Assert(fragbag.Save(saveto, lib))
}