Package structure

import ""

Overview ▾

Package rmsd implements a version of the Kabsch algorithm to compute the minimal RMSD between two equal length sets of atoms. The exact algorithm implement is described in detail here:

A convenience function for computing the RMSD of residue ranges from two PDB files is also provided.

func RMSD

func RMSD(struct1, struct2 []Coords) float64

func RMSDMem

func RMSDMem(mem Memory, struct1, struct2 []Coords) float64

type Coords

type Coords struct {
    X, Y, Z float64

func (Coords) String

func (coords Coords) String() string

type Memory

type Memory struct {
    // contains filtered or unexported fields

func NewMemory

func NewMemory(cols int) Memory