Exemple #1
0
func (e newStyle) StructureBow(lib fragbag.StructureLibrary) bow.Bow {
	bag := bow.NewBow(lib.Size())
	for _, chain := range e.Chains {
		for _, model := range chain.Models {
			bag = bag.Add(bow.StructureBow(lib, model.CaAtoms()))
		}
	}
	return bag
}
Exemple #2
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func (fmap *FragmentMap) StructureBow(lib fragbag.StructureLibrary) bow.Bowed {
	bag := bow.NewBow(lib.Size())
	for _, fragGroup := range fmap.Segments {
		for _, frag := range fragGroup.Frags {
			bag = bag.Add(bow.StructureBow(lib, frag.CaAtoms))
		}
	}
	return bow.Bowed{Id: fmap.Name, Bow: bag}
}
Exemple #3
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// structureToSequence uses structural fragments to categorize a segment
// of alpha-carbon atoms, and adds the corresponding residues to a
// corresponding sequence fragment.
func structureToSequence(
	lib fragbag.StructureLibrary,
	chain *pdb.Chain,
	nullChan chan seq.Sequence,
	seqChans []chan seq.Sequence,
) {
	sequence := chain.AsSequence()
	fragSize := lib.FragmentSize()

	// If the chain is shorter than the fragment size, we can do nothing
	// with it.
	if sequence.Len() < fragSize {
		util.Verbosef("Sequence '%s' is too short (length: %d)",
			sequence.Name, sequence.Len())
		return
	}

	// If we're accumulating a null model, add this sequence to it.
	if nullChan != nil {
		nullChan <- sequence
	}

	// This bit of trickery here is all about getting the call to
	// SequenceCaAtoms outside of the loop. In particular, it's a very
	// expensive call since it has to reconcile inconsistencies between
	// SEQRES and ATOM records in PDB files.
	limit := sequence.Len() - fragSize
	atoms := chain.SequenceCaAtoms()
	atomSlice := make([]structure.Coords, fragSize)
	noGaps := func(atoms []*structure.Coords) []structure.Coords {
		for i, atom := range atoms {
			if atom == nil {
				return nil
			}
			atomSlice[i] = *atom
		}
		return atomSlice
	}
	for start := 0; start <= limit; start++ {
		end := start + fragSize
		cas := noGaps(atoms[start:end])
		if cas == nil {
			// Nothing contiguous was found (a "disordered" residue perhaps).
			// So skip this part of the chain.
			continue
		}
		bestFrag := lib.BestStructureFragment(atomSlice)

		sliced := sequence.Slice(start, end)
		seqChans[bestFrag] <- sliced
	}
}
Exemple #4
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// StructureBow is a helper function to compute a bag-of-words given a
// structure fragment library and a list of alpha-carbon atoms.
//
// 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 StructureBower interface. Otherwise, BOWs should
// be computed using the StructureBow method of the interface.
func StructureBow(lib fragbag.StructureLibrary, atoms []structure.Coords) Bow {
	var best, uplimit int

	b := NewBow(lib.Size())
	libSize := lib.FragmentSize()
	uplimit = len(atoms) - libSize
	for i := 0; i <= uplimit; i++ {
		best = lib.BestStructureFragment(atoms[i : i+libSize])
		if best > -1 {
			b.Freqs[best] += 1
		}
	}
	if wlib, ok := lib.(fragbag.WeightedLibrary); ok {
		b = b.Weighted(wlib)
	}
	return b
}