// Best returns the number of the fragment that best corresponds
// to the region of atoms provided.
// The length of `atoms` must be equivalent to the fragment size.
func (lib *structureAtoms) BestStructureFragment(atoms []structure.Coords) int {
var testRmsd float64
mem := lib.rmsdMemory()
bestRmsd, bestFragNum := 0.0, -1
for _, frag := range lib.Fragments {
testRmsd = structure.RMSDMem(mem, atoms, frag.FragAtoms)
if bestFragNum == -1 || testRmsd < bestRmsd {
bestRmsd, bestFragNum = testRmsd, frag.FragNumber
}
}
return bestFragNum
}
// BestMem returns the number of the fragment that best corresponds
// to the region of atoms provided without allocating.
// The length of `atoms` must be equivalent to the fragment size.
//
// `mem` must be a region of reusable memory that should only be accessed
// from one goroutine at a time. Valid values can be constructed with
// rmsdMemory.
func (lib *StructureLibrary) bestMem(
atoms []structure.Coords,
mem structure.Memory,
) int {
var testRmsd float64
bestRmsd, bestFragNum := 0.0, -1
for _, frag := range lib.Fragments {
testRmsd = structure.RMSDMem(mem, atoms, frag.Atoms)
if bestFragNum == -1 || testRmsd < bestRmsd {
bestRmsd, bestFragNum = testRmsd, frag.Number
}
}
return bestFragNum
}