All Downloads are FREE. Search and download functionalities are using the official Maven repository.

org.biojava.nbio.structure.geometry.SuperPositions Maven / Gradle / Ivy

The newest version!
/*
 *                    BioJava development code
 *
 * This code may be freely distributed and modified under the
 * terms of the GNU Lesser General Public Licence.  This should
 * be distributed with the code.  If you do not have a copy,
 * see:
 *
 *      http://www.gnu.org/copyleft/lesser.html
 *
 * Copyright for this code is held jointly by the individual
 * authors.  These should be listed in @author doc comments.
 *
 * For more information on the BioJava project and its aims,
 * or to join the biojava-l mailing list, visit the home page
 * at:
 *
 *      http://www.biojava.org/
 *
 */
package org.biojava.nbio.structure.geometry;

import javax.vecmath.Matrix4d;
import javax.vecmath.Point3d;

/**
 * SuperPositions is a Class that provides static helper methods and an easy
 * access to the whole family of {@link SuperPosition} algorithms.
 * 

* It defines a static SuperPosition object and uses it for calculation. * * @author Aleix Lafita * @since 5.0.0 * */ public class SuperPositions { private static SuperPositionAbstract superposer = new SuperPositionQuat( false); /** Prevent instantiation */ private SuperPositions(){} /** * Use the {@link SuperPosition#superpose(Point3d[], Point3d[])} method of * the default static SuperPosition algorithm contained in this Class. */ public static Matrix4d superpose(Point3d[] fixed, Point3d[] moved) { superposer.setCentered(false); return superposer.superpose(fixed, moved); } /** * Use the {@link SuperPosition#superpose(Point3d[], Point3d[])} method of * the default static SuperPosition algorithm contained in this Class, * assuming that the point arrays are centered at the origin. */ public static Matrix4d superposeAtOrigin(Point3d[] fixed, Point3d[] moved) { superposer.setCentered(true); return superposer.superpose(fixed, moved); } /** * Use the {@link SuperPosition#superposeAndTransform(Point3d[], Point3d[])} * method of the default static SuperPosition algorithm contained in this * Class. */ public static Matrix4d superposeAndTransform(Point3d[] fixed, Point3d[] moved) { superposer.setCentered(false); return superposer.superposeAndTransform(fixed, moved); } /** * Use the {@link SuperPosition#superposeAndTransform(Point3d[], Point3d[])} * method of the default static SuperPosition algorithm contained in this * Class, assuming that the point arrays are centered at the origin. */ public static Matrix4d superposeAndTransformAtOrigin(Point3d[] fixed, Point3d[] moved) { superposer.setCentered(true); return superposer.superposeAndTransform(fixed, moved); } /** * Use the {@link SuperPosition#getRmsd(Point3d[], Point3d[])} method of the * default static SuperPosition algorithm contained in this Class. */ public static double getRmsd(Point3d[] fixed, Point3d[] moved) { superposer.setCentered(false); return superposer.getRmsd(fixed, moved); } /** * Use the {@link SuperPosition#getRmsd(Point3d[], Point3d[])} method of the * default static SuperPosition algorithm contained in this Class, assuming * that the point arrays are centered at the origin. */ public static double getRmsdAtOrigin(Point3d[] fixed, Point3d[] moved) { superposer.setCentered(true); return superposer.getRmsd(fixed, moved); } public static void setDefaultSuperPosition(SuperPositionAbstract defaultAlgorithm) { superposer = defaultAlgorithm; } }





© 2015 - 2025 Weber Informatics LLC | Privacy Policy