selection

Documentation

Index

• Constants
• type SelDef
  • func NewSelDef() *SelDef
• type Selection
  • func NewSelection(st *structure.Structure, sdf *SelDef) *Selection
  • func (sel *Selection) Atoms() []*atom.Atom
  • func (sel *Selection) CenterCoG()
  • func (sel *Selection) CoG() []float64
  • func (sel *Selection) CurrentFrame() int
  • func (sel *Selection) CurrentMatrix() *mat64.Dense
  • func (sel *Selection) Info() string
  • func (sel *Selection) MinMaxDim() ([]float64, []float64, []float64)
  • func (sel *Selection) NAtoms() int
  • func (sel *Selection) NFrames() int
  • func (sel *Selection) SetCurrentFrame(frame int)
  • func (sel *Selection) UpdateUsingMatrix(mat *mat64.Dense)

Constants

const (
	All selKeyword = 1 << iota
	Protein
	Nucleic
	Lipid
	Water
	Ion
	Calpha
	Backbone
)

Types

type SelDef

type SelDef struct {
	Keyword        selKeyword
	ResidueNames   []string
	ResidueSerials []int
	AtomNames      []string
	AtomSerials    []int
	ChainNames     []string
}

func NewSelDef

func NewSelDef() *SelDef

type Selection

type Selection struct {
	// contains filtered or unexported fields
}

func NewSelection

func NewSelection(st *structure.Structure, sdf *SelDef) *Selection

func (*Selection) Atoms

func (sel *Selection) Atoms() []*atom.Atom

Atoms returns the underlying slice of atoms for the selection.

func (*Selection) CenterCoG

func (sel *Selection) CenterCoG()

CenterCoG centers the coordinate for the current frame at the origin.

func (*Selection) CoG

func (sel *Selection) CoG() []float64

CoG returns center of selection.

func (*Selection) CurrentFrame

func (sel *Selection) CurrentFrame() int

CurrentFrame returns the currently set frame number.

func (*Selection) CurrentMatrix

func (sel *Selection) CurrentMatrix() *mat64.Dense

CurrentMatrix creates a new N x 3 matrix of cooridnates for the current frame

func (*Selection) Info

func (sel *Selection) Info() string

Info returns some info about this selection group

func (*Selection) MinMaxDim

func (sel *Selection) MinMaxDim() ([]float64, []float64, []float64)

MinMax returns the minimum and maximum corners of the bounding box

func (*Selection) NAtoms

func (sel *Selection) NAtoms() int

NAtoms returns the number of atoms in the selection.

func (*Selection) NFrames

func (sel *Selection) NFrames() int

NFrames returns the number of frames.

func (*Selection) SetCurrentFrame

func (sel *Selection) SetCurrentFrame(frame int)

SetCurrentFrame sets the current frame number.

func (*Selection) UpdateUsingMatrix

func (sel *Selection) UpdateUsingMatrix(mat *mat64.Dense)

UpdateUsingMatrix uses the provided matrix to update the coordinates of the current frame