org.openscience.cdk.io

Class Mol2Writer

java.lang.Object

org.openscience.cdk.io.ChemObjectIO

org.openscience.cdk.io.DefaultChemObjectWriter

org.openscience.cdk.io.Mol2Writer

All Implemented Interfaces:

Closeable, AutoCloseable, IChemObjectIO, IChemObjectWriter

public class Mol2Writer
extends DefaultChemObjectWriter

An output Writer that writes molecular data into the Tripos Mol2 format. Writes the atoms and the bonds only at this moment.

Author:

Egon Willighagen

Source code:

master

Belongs to CDK module:

io

Constructor Summary

Constructors

Constructor and Description
Mol2Writer()
Mol2Writer(OutputStream output)
Mol2Writer(Writer out) Constructs a new Mol2 writer.

Method Summary

Modifier and Type	Method and Description
boolean	accepts(Class<? extends IChemObject> classObject)
void	close() Flushes the output and closes this object.
IResourceFormat	getFormat()
void	setWriter(OutputStream output)
void	setWriter(Writer out)
void	write(IChemObject object)
void	writeMolecule(IAtomContainer mol) Writes a single frame in XYZ format to the Writer.

Methods inherited from class org.openscience.cdk.io.ChemObjectIO

addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.io.IChemObjectIO

addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener

Constructor Detail

Mol2Writer

public Mol2Writer()

Mol2Writer

public Mol2Writer(Writer out)

Constructs a new Mol2 writer.

Parameters:

out - the stream to write the Mol2 file to.

Mol2Writer

public Mol2Writer(OutputStream output)

Method Detail

getFormat

public IResourceFormat getFormat()

setWriter

public void setWriter(Writer out)
               throws CDKException

Throws:

CDKException

setWriter

public void setWriter(OutputStream output)
               throws CDKException

Throws:

CDKException

close

public void close()
           throws IOException

Flushes the output and closes this object.

Throws:

IOException

accepts

public boolean accepts(Class<? extends IChemObject> classObject)

write

public void write(IChemObject object)
           throws CDKException

Throws:

CDKException

writeMolecule

public void writeMolecule(IAtomContainer mol)
                   throws IOException

Writes a single frame in XYZ format to the Writer.

Parameters:

mol - the Molecule to write

Throws:

IOException - if there is an error during writing