Package 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:

main

Belongs to CDK module:

io

Constructor Summary

Constructors

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

Method Summary

Modifier and Type	Method	Description
boolean	accepts(Class<? extends IChemObject> classObject)	Returns whether the given IChemObject can be read or written.
void	close()	Flushes the output and closes this object.
IResourceFormat	getFormat()	Returns the IResourceFormat class for this IO class.
void	setWriter(OutputStream output)	Sets the OutputStream from which this ChemObjectWriter should write the contents.
void	setWriter(Writer out)	Sets the Writer from which this ChemObjectWriter should write the contents.
void	write(IChemObject object)	Writes the content of "object" to output.
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 Details

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 Details

getFormat

public IResourceFormat getFormat()

Description copied from interface: IChemObjectIO

Returns the IResourceFormat class for this IO class.

setWriter

public void setWriter(Writer out)
               throws CDKException

Description copied from interface: IChemObjectWriter

Sets the Writer from which this ChemObjectWriter should write the contents.

Throws:

CDKException

setWriter

public void setWriter(OutputStream output)
               throws CDKException

Description copied from interface: IChemObjectWriter

Sets the OutputStream from which this ChemObjectWriter should write the contents.

Throws:

CDKException

close

public void close()
           throws IOException

Flushes the output and closes this object.

Throws:

IOException - when the wrapper IO class cannot be closed.

accepts

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

Description copied from interface: IChemObjectIO

Returns whether the given IChemObject can be read or written.

Parameters:

classObject - IChemObject of which is tested if it can be handled.

Returns:

true, if the IChemObject can be handled.

write

public void write(IChemObject object)
           throws CDKException

Description copied from interface: IChemObjectWriter

Writes the content of "object" to output.

Parameters:

object - the object of which the content is outputted

Throws:

CDKException - is thrown if the output does not support the data in the object

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