MoleculeToRepresentation

Source (.js)Source (.d.ts)

Introduction

vtkMoleculeToRepresentation - convert a molecule into renderable polydata

vtkMoleculeToRepresentation takes a molecule as input and produces two outputs: a polydata whose points are the atoms, carrying a scale and a color array, and a polydata whose points are the bonds, carrying a scale, an orientation and a color array. Bonds absent from the input are deduced from the distance between the atoms and their covalent radii.

Methods

extend

Method used to decorate a given object (publicAPI+model) with vtkMoleculeToRepresentation characteristics.

Argument	Type	Required	Description
publicAPI		Yes	object on which methods will be bounds (public)
model		Yes	object on which data structure will be bounds (protected)
initialValues	IMoleculeToRepresentationInitialValues	No	(default: {})

getAtomicRadiusScaleFactor

Get the factor applied to the tabulated atomic radius.

getBondRadius

Get the radius of the sticks representing the bonds.

getDeltaBondFactor

Get the extra spacing inserted between the sticks of a multiple bond.

getHideElements

Get the elements, identified by their id, that are not represented.

getRadiusType

Get which tabulated radius is used to size the atom spheres.

getSphereScaleArrayName

Get the name given to the sphere scale array of the first output.

getTolerance

Get the extra distance allowed when deducing bonds from atom positions.

newInstance

Method used to create a new instance of vtkMoleculeToRepresentation

Argument	Type	Required	Description
initialValues	IMoleculeToRepresentationInitialValues	No	for pre-setting some of its content

requestData

Produce the sphere polydata on output 0 and the stick polydata on output 1.

Argument	Type	Required	Description
inData		Yes
outData		Yes

setAtomicRadiusScaleFactor

Set the factor applied to the tabulated atomic radius.

Argument	Type	Required	Description
atomicRadiusScaleFactor	Number	Yes

setBondRadius

Set the radius of the sticks representing the bonds.

Argument	Type	Required	Description
bondRadius	Number	Yes

setDeltaBondFactor

Set the extra spacing inserted between the sticks of a multiple bond.

Argument	Type	Required	Description
deltaBondFactor	Number	Yes

setHideElements

Set the elements, identified by their id, that must not be represented.

Argument	Type	Required	Description
hideElements	String or Array[String]	Yes

setRadiusType

Set which tabulated radius is used to size the atom spheres.

Argument	Type	Required	Description
radiusType	RadiusType	Yes

setSphereScaleArrayName

Set the name given to the sphere scale array of the first output.

Argument	Type	Required	Description
sphereScaleArrayName	String	Yes

setTolerance

Set the extra distance allowed when deducing bonds from atom positions. Two atoms are bonded when their distance is below the sum of their covalent radii plus this tolerance.

Argument	Type	Required	Description
tolerance	Number	Yes