org.biojava.nbio.structure.BondImpl Maven / Gradle / Ivy
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/*
* 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;
import java.util.ArrayList;
import java.util.List;
/**
* A simple bond -- it stores information about two atoms as well as information
* about its bond order.
*
* @author Jules Jacobsen
* @author Ulysse Carion
*/
public class BondImpl implements Bond {
private static final long serialVersionUID = 8836120946858134380L;
private Atom atomA;
private Atom atomB;
private int bondOrder;
/**
* Constructs a new bond from a pair of atoms and the bond order of the bond
* between them.
*
* Note that by forming a bond between atoms 'A' and 'B' with this
* constructor, atoms 'A' and 'B' will be updated to have this bond in their
* list of bonds. If you do not want this automatic updating, instead use
* {@link #Bond(Atom, Atom, int, boolean)} with the
* addSelfToAtoms flag set to false.
*
* @param atomA one of the atoms in this bond
* @param atomB the other atom in this bond
* @param bondOrder the bond order of this bond
*/
public BondImpl(Atom atomA, Atom atomB, int bondOrder) {
this(atomA, atomB, bondOrder, true);
}
/**
* Constructs a new bond from a pair of atoms and the bond order of the bond
* between them.
*
* @param atomA one of the atoms in this bond
* @param atomB the other atom in this bond
* @param bondOrder the bond order of this bond
* @param addSelfToAtoms if set to true, this bond, once created, will
* automatically add itself to atomA and atomB's bond lists. (If this
* argument is set to false, the list returned from {@link Atom#getBonds()}
* will not contain this bond.)
*/
public BondImpl(Atom atomA, Atom atomB, int bondOrder, boolean addSelfToAtoms) {
this.atomA = atomA;
this.atomB = atomB;
this.bondOrder = bondOrder;
if (addSelfToAtoms) {
addSelfToAtoms();
}
}
/**
* Adds this Bond to its atoms bond lists. If this method is not called,
* then the list returned from calling {@link Atom#getBonds()} will not
* include this bond.
*
* If you created your Bond with the constructor
* {@link #Bond(Atom, Atom, int)}, this method has already been called for
* you and should not be called again.
*/
// TODO first check if those bonds haven't been made already
private void addSelfToAtoms() {
List bonds = atomA.getBonds();
if (bonds==null) {
bonds = new ArrayList<>(AtomImpl.BONDS_INITIAL_CAPACITY);
atomA.setBonds(bonds);
}
boolean exists = false;
for (Bond bond : bonds) {
// TODO is it equals() what we want here, or is it == ? - JD 2016-03-02
if (bond.getOther(atomA).equals(atomB)) {
exists = true;
break;
}
}
if (!exists) {
atomA.addBond(this);
atomB.addBond(this);
}
}
/**
* Gets atom 'A' of this bond. There is no meaning to which atom is 'A' and
* which is 'B'; the atoms are labeled 'A' or 'B' based on the order in
* which they are passed to this class's constructor.
*
* @see #getAtomB()
* @return one of the two atoms in this bond
*/
@Override
public Atom getAtomA() {
return atomA;
}
/**
* Gets atom 'B' of this bond. There is no meaning to which atom is 'A' and
* which is 'B'; the atoms are labeled 'A' or 'B' based on the order in
* which they are passed to this class's constructor.
*
* @see #getAtomA()
* @return one of the two atoms in this bond
*/
@Override
public Atom getAtomB() {
return atomB;
}
/**
* A utility method to get the other atom in a bond, given one of its atoms.
* If the atom passed is one of the atoms in this bond, then this method is
* essentially equivalent to saying
* atom == bond.getAtomA() ? bond.getAtomB() : bond.getAtomA().
*
* Note: Comparison of atoms in this method is done with
* ==, not equals.
*
* @param exclude the atom of the bond to not return
* @throws IllegalArgumentException if the passed atom is not in this bond
* @return the atom in this bond that was not passed as an argument
*/
@Override
public Atom getOther(Atom exclude) {
if (exclude != atomA && exclude != atomB) {
throw new IllegalArgumentException(
"Atom to exclude is not in bond.");
}
if (exclude == atomA) {
return atomB;
} else {
return atomA;
}
}
/**
* Gets the bond order of this bond. A return value of '1' corresponds to a
* single bond, '2' to a double bond, etc.
*
* @return this bond's bond order
*/
@Override
public int getBondOrder() {
return bondOrder;
}
/**
* Gets the distance between the two atoms of this bond.
*
* This distance is calculated by {@link Calc#getDistance(Atom, Atom)}.
*
* @return the distance between the two atoms of this bond.
*/
@Override
public double getLength() {
return Calc.getDistance(atomA, atomB);
}
@Override
public String toString() {
return "Bond [atomA=" + atomA + ", atomB=" + atomB + ", bondOrder="
+ bondOrder + "]";
}
}