org.xmlcml.tools
Class RingOverlapImpl

java.lang.Object
  |
  +--org.xmlcml.tools.RingOverlapImpl

public class RingOverlapImpl

extends java.lang.Object

implements RingOverlap

holds information about overlap between two rings (fused or bridged). At present propellanes will give three distinct RingOverlaps - I shall probably change this.

Field Summary

protected Atom	atom1 bridgehead atoms
protected Atom	atom2
protected AtomSet	atomSet atoms in the overlap
protected BondSet	bondSet bonds in the overlap
static int	BRIDGED rings are fused (two or more bonds in common)
static int	FUSED rings are fused (one bond in common)
protected java.util.Vector	orderedBondVector ordered bonds - traversal starts at one bridgehead and ends at the other
protected Ring[]	rings rings involved
protected int	type type of overlap (FUSED/BRIDGED)
static java.lang.String[]	typeString
static int	UNKNOWN state is unknown

Fields inherited from interface org.xmlcml.tools.RingOverlap

BRIDGED, FUSED, typeString, UNKNOWN

Constructor Summary

RingOverlapImpl()

RingOverlapImpl(Ring ring1, Ring ring2)
create from two rings.

Method Summary

AtomSet	getAtomSet() get the atoms in the overlap
BondSet	getBondSet() get the bonds in the overlap
Atom	getBridgeheadAtom(int i) returns atoms at end o bridgehead (i=0 or i=1)
java.util.Vector	getOrderedBondVector() get the ordered bonds in the overlap
Ring	getOtherRing(Ring ring) if exactly two rings, return the other one
java.lang.String	toString()

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Field Detail

UNKNOWN

public static final int UNKNOWN

state is unknown

FUSED

public static final int FUSED

rings are fused (one bond in common)

BRIDGED

public static final int BRIDGED

rings are fused (two or more bonds in common)

typeString

public static final java.lang.String[] typeString

type

protected int type

type of overlap (FUSED/BRIDGED)

rings

protected Ring[] rings

rings involved

atom1

protected Atom atom1

bridgehead atoms

atom2

protected Atom atom2

atomSet

protected AtomSet atomSet

atoms in the overlap

bondSet

protected BondSet bondSet

bonds in the overlap

orderedBondVector

protected java.util.Vector orderedBondVector

ordered bonds - traversal starts at one bridgehead and ends at the other

Constructor Detail

RingOverlapImpl

public RingOverlapImpl()

RingOverlapImpl

public RingOverlapImpl(Ring ring1,
                       Ring ring2)
                throws CMLException

create from two rings. If these do not have bonds in common, throw Exception.

Method Detail

getOrderedBondVector

public java.util.Vector getOrderedBondVector()

Description copied from interface: RingOverlap

get the ordered bonds in the overlap

Specified by:

getOrderedBondVector in interface RingOverlap

Tags copied from interface: RingOverlap

Returns:

Vector the bonds (ordered)

getOtherRing

public Ring getOtherRing(Ring ring)

if exactly two rings, return the other one

Specified by:

getOtherRing in interface RingOverlap

getBridgeheadAtom

public Atom getBridgeheadAtom(int i)

Description copied from interface: RingOverlap

returns atoms at end o bridgehead (i=0 or i=1)

Specified by:

getBridgeheadAtom in interface RingOverlap

getAtomSet

public AtomSet getAtomSet()

get the atoms in the overlap

Specified by:

getAtomSet in interface RingOverlap

Returns:

AtomSet the atoms (unordered)

getBondSet

public BondSet getBondSet()

get the bonds in the overlap

Specified by:

getBondSet in interface RingOverlap

Returns:

BondSet the bonds (unordered)

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object