org.biojava.bio.structure
Class HetatomImpl

java.lang.Object
  org.biojava.bio.structure.HetatomImpl

All Implemented Interfaces:

Group

Direct Known Subclasses:

AminoAcidImpl, NucleotideImpl

public class HetatomImpl
extends Object
implements Group

Generic Implementation of a Group interface. AminoAcidImpl and NucleotideImpl are closely related classes.

Since:

1.4

Version:

%I% %G%

Author:

Andreas Prlic, Horvath Tamas

See Also:

AminoAcidImpl, NucleotideImpl

Field Summary

static String

type this is a "hetatm".

Constructor Summary

HetatomImpl()

Method Summary

void	addAtom(Atom atom) add an atom to this group.
void	clearAtoms() remove all atoms
Object	clone() returns and identical copy of this Group object .
Atom	getAtom(int position) return an atom by its position in the internal List.
Atom	getAtom(String name) get an atom throws StructureException if atom not found.
List	getAtoms() get all atoms of this group .
Chain	getParent() Returns the parent Chain of the Group
String	getPDBCode() Returns the PDBCode.
String	getPDBName() Returns the PDBName.
Map	getProperties() return properties.
Object	getProperty(String key) get a single property .
String	getType() Returns the type value.
boolean	has3D() returns true or false, depending if this group has 3D coordinates or not.
boolean	hasAminoAtoms() calculate if a groups has all atoms required for an amino acid this allows to include chemically modified amino acids that are labeled hetatoms into some computations ...
boolean	hasAtom(String name) test is an Atom with name is existing.
Iterator	iterator() return an AtomIterator.
void	setParent(Chain parent) Set the back-reference (to its parent Chain)
void	setPDBCode(String pdb) set the PDB code.
void	setPDBFlag(boolean flag) flag if group has 3D data.
void	setPDBName(String s) set three character name of Group .
void	setProperties(Map props) properties of this amino acid.
void	setProperty(String key, Object value) set a single property .
int	size() getnumber of atoms.
String	toString()

Methods inherited from class java.lang.Object

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

Field Detail

type

public static String type

this is a "hetatm".

Constructor Detail

HetatomImpl

public HetatomImpl()

Method Detail

has3D

public boolean has3D()

returns true or false, depending if this group has 3D coordinates or not.

Specified by:

has3D in interface Group

Returns:

true if Group has 3D coordinates

setPDBFlag

public void setPDBFlag(boolean flag)

flag if group has 3D data.

Specified by:

setPDBFlag in interface Group

Parameters:

flag - true to set flag that this Group has 3D coordinates

getPDBCode

public String getPDBCode()

Returns the PDBCode.

Specified by:

getPDBCode in interface Group

Returns:

a String representing the PDBCode value

See Also:

setPDBCode(java.lang.String)

setPDBCode

public void setPDBCode(String pdb)

set the PDB code.

Specified by:

setPDBCode in interface Group

Parameters:

pdb - a String specifying the PDBCode value

See Also:

getPDBCode()

setPDBName

public void setPDBName(String s)
                throws PDBParseException

set three character name of Group .

Specified by:

setPDBName in interface Group

Parameters:

s - a String specifying the PDBName value

Throws:

PDBParseException - ...

See Also:

getPDBName()

getPDBName

public String getPDBName()

Returns the PDBName.

Specified by:

getPDBName in interface Group

Returns:

a String representing the PDBName value

See Also:

setPDBName(java.lang.String)

addAtom

public void addAtom(Atom atom)

add an atom to this group.

Specified by:

addAtom in interface Group

Parameters:

atom - an Atom object

clearAtoms

public void clearAtoms()

remove all atoms

Specified by:

clearAtoms in interface Group

size

public int size()

getnumber of atoms.

Specified by:

size in interface Group

Returns:

number of atoms

getAtoms

public List getAtoms()

get all atoms of this group . returns a List of all atoms in this Group

Specified by:

getAtoms in interface Group

Returns:

an List object representing the atoms value

getAtom

public Atom getAtom(String name)
             throws StructureException

get an atom throws StructureException if atom not found.

Specified by:

getAtom in interface Group

Parameters:

name - a String

Returns:

an Atom object

Throws:

StructureException - ...

getAtom

public Atom getAtom(int position)
             throws StructureException

return an atom by its position in the internal List.

Specified by:

getAtom in interface Group

Parameters:

position - an int

Returns:

an Atom object

Throws:

StructureException - ...

hasAtom

public boolean hasAtom(String name)

test is an Atom with name is existing.

Specified by:

hasAtom in interface Group

Parameters:

name - a String ...

Returns:

true if Atom with name is existing within this group

getType

public String getType()

Returns the type value.

Specified by:

getType in interface Group

Returns:

a String representing the type value

toString

public String toString()

Overrides:

toString in class Object

hasAminoAtoms

public boolean hasAminoAtoms()

calculate if a groups has all atoms required for an amino acid this allows to include chemically modified amino acids that are labeled hetatoms into some computations ... the usual way to identify if a group is an amino acid is getType() !

amino atoms are : N, CA, C, O, CB GLY does not have CB (unless we would calculate some artificially

Example: 1DW9 chain A first group is a Selenomethionine, provided as HETATM, but here returns true.

     HETATM    1  N   MSE A   1      11.720  20.973   1.584  0.00  0.00           N
     HETATM    2  CA  MSE A   1      10.381  20.548   1.139  0.00  0.00           C
     HETATM    3  C   MSE A   1       9.637  20.037   2.398  0.00  0.00           C
     HETATM    4  O   MSE A   1      10.198  19.156   2.985  0.00  0.00           O
     HETATM    5  CB  MSE A   1      10.407  19.441   0.088  0.00  0.00           C
     

Specified by:

hasAminoAtoms in interface Group

Returns:

true if all Atoms required for an AminoAcid are available (N, CA, C, O, CB)

See Also:

getType()

setProperties

public void setProperties(Map props)

properties of this amino acid. currerntly available properties. are: phi psi

Specified by:

setProperties in interface Group

Parameters:

props - a Map object specifying the properties value

See Also:

getProperties()

getProperties

public Map getProperties()

return properties.

Specified by:

getProperties in interface Group

Returns:

a HashMap object representing the properties value

See Also:

setProperties(java.util.Map)

setProperty

public void setProperty(String key,
                        Object value)

set a single property .

Specified by:

setProperty in interface Group

Parameters:

key - a String

value - an Object

See Also:

getProperties(), getProperty(java.lang.String)

getProperty

public Object getProperty(String key)

get a single property .

Specified by:

getProperty in interface Group

Parameters:

key - a String

Returns:

an Object

See Also:

setProperty(java.lang.String, java.lang.Object), setProperties(java.util.Map)

iterator

public Iterator iterator()

return an AtomIterator.

Specified by:

iterator in interface Group

Returns:

an Iterator object

clone

public Object clone()

returns and identical copy of this Group object .

Specified by:

clone in interface Group

Overrides:

clone in class Object

Returns:

and identical copy of this Group object

setParent

public void setParent(Chain parent)

Set the back-reference (to its parent Chain)

Specified by:

setParent in interface Group

Parameters:

parent - the parent Chain

getParent

public Chain getParent()

Returns the parent Chain of the Group

Specified by:

getParent in interface Group

Returns:

Chain the Chain object that contains the Group