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
}
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}
}
// 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
}