de.bioforscher.singa.structure.algorithms.superimposition.fit3d

Interface Fit3DBuilder.AtomStep

All Known Implementing Classes:

Fit3DBuilder.Builder

Enclosing class:

Fit3DBuilder

public static interface Fit3DBuilder.AtomStep

Method Summary

Modifier and Type	Method and Description
Fit3DBuilder.ParameterStep	atomFilter(Predicate<Atom> atomFilter) Defines a StructuralEntityFilter.AtomFilter filter to be used for the Fit3D alignment (e.g.
Fit3DBuilder.ParameterStep	representationScheme(RepresentationSchemeType representationSchemeType) Defines a single point RepresentationScheme that should be used to represent single residues.
Fit3D	run() Creates a new Fit3D search and starts calculation.

Method Detail

run

Fit3D run()
   throws SubstructureSuperimpositionException

Creates a new Fit3D search and starts calculation.

Returns:

A new Fit3D search when finished.

Throws:

SubstructureSuperimpositionException

atomFilter

Fit3DBuilder.ParameterStep atomFilter(Predicate<Atom> atomFilter)

Defines a StructuralEntityFilter.AtomFilter filter to be used for the Fit3D alignment (e.g. only sidechain atoms).

Parameters:

atomFilter - The StructuralEntityFilter.AtomFilter filter to be used for the alignment.

Returns:

The Fit3DBuilder.ParameterStep that can be used to define optional parameters.

representationScheme

Fit3DBuilder.ParameterStep representationScheme(RepresentationSchemeType representationSchemeType)

Defines a single point RepresentationScheme that should be used to represent single residues.

Parameters:

representationSchemeType - The RepresentationSchemeType that should be used.

Returns:

The Fit3DBuilder.ParameterStep that can be used to define optional parameters.