Package structure

import "github.com/TuftsBCB/structure"
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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: http://cnx.org/content/m11608/latest/.

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