chemaxon.struc.sgroup
Class MultipleSgroup

java.lang.Object
  chemaxon.struc.Sgroup
      chemaxon.struc.sgroup.MultipleSgroup

All Implemented Interfaces:

Expandable, java.io.Serializable

public class MultipleSgroup

extends Sgroup

implements Expandable

S-group.

Since:

3.3, 08/17/2003

Version:

3.3, 01/03/2004

Author:

Peter Csizmadia

See Also:

Serialized Form

Field Summary

Fields inherited from class chemaxon.struc.Sgroup

SCN_EITHER_UNKNOWN, SCN_HEAD_TO_HEAD, SCN_HEAD_TO_TAIL, sgroupGraph, sgroupType, SST_ALTERNATING, SST_BLOCK, SST_RANDOM, ST_ANY, ST_COPOLYMER, ST_CROSSLINK, ST_DATA, ST_FORMULATION, ST_GENERIC, ST_MER, ST_MIXTURE, ST_MODIFICATION, ST_MONOMER, ST_MULTIPLE, ST_SRU, ST_SUPERATOM

Fields inherited from interface chemaxon.struc.sgroup.Expandable

DEFAULT_OPTIONS, MDL_EXPAND

Constructor Summary

MultipleSgroup(Molecule parent, boolean expanded)
Constructs a multiple S-group.

Method Summary

boolean	contract(int opts) Contracts this S-group.
protected void	copy(Sgroup sg2, Molecule m) Make a copy of this S-group.
boolean	expand(int opts) Expands this S-group.
int	getMultiplier() Gets the multiplier.
MolAtom	getRepeatingUnitAtom(int i) Gets a paradigmatic repeating unit atom.
int	getRepeatingUnitAtomCount() Gets the number of atoms in the pararadigmatic repeating unit.
java.lang.String	getSubscript() Gets the subscript.
boolean	isContracted() Is this S-group contracted?
boolean	isExpanded() Is this S-group expanded?
boolean	isRepeatingUnitAtom(MolAtom a) Checks if the specified atom object is in the paradigmatic repeating unit or not.
Sgroup	newInstance() Gets a new MultipleSgroup instance.
void	removeAtom(MolAtom a) Removes an atom from the S-group.
void	setAtom(int i, MolAtom a) Sets the specified atom in the S-group graph.
void	setMultiplier(int m) Sets the multiplier.
void	setRepeatingUnitAtom(MolAtom a, boolean set) Adds or removes an atom to/from the list of paradigmatic repeating unit atoms.
void	setSubscript(java.lang.String s) Sets the subscript.

Methods inherited from class chemaxon.struc.Sgroup

add, cloneStructure, countAllAtoms, createMolecule, findCrossingBonds, getAtom, getAtomArray, getAtomCount, getConnectivity, getCrossingAtoms, getParentMolecule, getSgroupGraph, getSubType, getSuperscript, getType, hasBrackets, indexOf, isEmpty, removeBond, removeEdges, removeGroupedAtom, setConnectivity, setParentMolecule, setSgroupGraph, setSubType

Methods inherited from class java.lang.Object

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

Constructor Detail

MultipleSgroup

public MultipleSgroup(Molecule parent,
                      boolean expanded)

Constructs a multiple S-group.

Parameters:

parent - the parent molecule

expanded - whether the S-group is created in expanded state or not

Method Detail

isRepeatingUnitAtom

public final boolean isRepeatingUnitAtom(MolAtom a)

Checks if the specified atom object is in the paradigmatic repeating unit or not.

Parameters:

a - the atom to check

Returns:

true if it is in the paradigmatic repeating unit, false otherwise

getRepeatingUnitAtomCount

public final int getRepeatingUnitAtomCount()

Gets the number of atoms in the pararadigmatic repeating unit.

Returns:

the number of atoms in the paradigmatic repeating unit

getRepeatingUnitAtom

public final MolAtom getRepeatingUnitAtom(int i)

Gets a paradigmatic repeating unit atom.

Parameters:

i - the paradigmatic repeating unit atom index

Returns:

the paradigmatic repeating unit atom

setRepeatingUnitAtom

public final void setRepeatingUnitAtom(MolAtom a,
                                       boolean set)

Adds or removes an atom to/from the list of paradigmatic repeating unit atoms.

Parameters:

a - the atom

set - add (true) or remove (false)

getMultiplier

public final int getMultiplier()

Gets the multiplier.

Returns:

the multiplier

setMultiplier

public final void setMultiplier(int m)

Sets the multiplier.

Parameters:

m - the multiplier

newInstance

public Sgroup newInstance()

Gets a new MultipleSgroup instance.

Overrides:

newInstance in class Sgroup

Returns:

the new object

setAtom

public final void setAtom(int i,
                          MolAtom a)

Sets the specified atom in the S-group graph.

Overrides:

setAtom in class Sgroup

Parameters:

i - the index

a - the atom

removeAtom

public final void removeAtom(MolAtom a)

Removes an atom from the S-group.

Overrides:

removeAtom in class Sgroup

Parameters:

a - the atom

copy

protected final void copy(Sgroup sg2,
                          Molecule m)

Make a copy of this S-group.

Overrides:

copy in class Sgroup

Parameters:

sg2 - the target S-group

m - the target molecule or null

setSubscript

public void setSubscript(java.lang.String s)

Sets the subscript.

Overrides:

setSubscript in class Sgroup

Parameters:

s - the multiplier as a string

getSubscript

public java.lang.String getSubscript()

Gets the subscript.

Overrides:

getSubscript in class Sgroup

Returns:

the subscript in contracted state, empty string in expanded state

expand

public final boolean expand(int opts)

Expands this S-group.

Specified by:

expand in interface Expandable

Parameters:

opts - expansion options

Returns:

true if the operation was successful, false if already expanded

See Also:

Expandable.DEFAULT_OPTIONS, Expandable.MDL_EXPAND

isExpanded

public final boolean isExpanded()

Is this S-group expanded?

Specified by:

isExpanded in interface Expandable

Returns:

true if expanded, false if contracted

contract

public final boolean contract(int opts)

Contracts this S-group.

Specified by:

contract in interface Expandable

Parameters:

opts - contraction options

Returns:

true if the operation was successful, false if already contracted

See Also:

Expandable.DEFAULT_OPTIONS

isContracted

public final boolean isContracted()

Is this S-group contracted?

Returns:

true if contracted, false if expanded