Usage

A collection of NGL snippets

Implementing custom default representations

Start by creating a function that adds the wanted representations to a component. See also {@ StructureComponent.addRepresentation}.

function defaultStructureRepresentation( component ){
    // bail out if the component does not contain a structure
    if( component.type !== "structure" ) return;
    // add three representations
    component.addRepresentation( "cartoon", {
        aspectRatio: 3.0,
        scale: 1.5
    } );
    component.addRepresentation( "licorice", {
        sele: "hetero and not ( water or ion )",
        multipleBond: true
    } );
    component.addRepresentation( "spacefill", {
        sele: "water or ion",
        scale: 0.5
    } );
}

Pass that function as a callback whenever you load a structure file via {@link Stage#loadFile}.

stage.loadFile( "rcsb://1crn" ).then( defaultStructureRepresentation );
stage.loadFile( "rcsb://4hhb" ).then( defaultStructureRepresentation );

Note that the same strategy works for surface and volume files loaded into a {@link SurfaceComponent}.

Distance-based selection

Get a selection of atoms that are within a certain distance of another selection.

stage.loadFile( "rcsb://3pqr" ).then( function( o ){
    // get all atoms within 5 Angstrom of retinal
    var selection = new NGL.Selection( "RET" );
    var radius = 5;
    var atomSet = o.structure.getAtomSetWithinSelection( selection, radius );
    // expand selection to complete groups
    var atomSet2 = o.structure.getAtomSetWithinGroup( atomSet );
    o.addRepresentation( "licorice", { sele: atomSet2.toSeleString() } );
    o.addRepresentation( "cartoon" );
    o.autoView();
} );