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, IChemObjectIO, IChemObjectWriter

@TestClass(value="org.openscience.cdk.io.Mol2WriterTest")
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

Belongs to CDK module:

io

Source code:

cdk-1.4.x

Constructor Summary

Mol2Writer()

Mol2Writer(OutputStream output)

Mol2Writer(Writer out)
Constructs a new Mol2 writer.

Method Summary

boolean	accepts(Class 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, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener

Methods inherited from class java.lang.Object

equals, 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

@TestMethod(value="testGetFormat")
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

@TestMethod(value="testClose")
public void close()
           throws IOException

Flushes the output and closes this object.

Throws:

IOException

accepts

@TestMethod(value="testAccepts")
public boolean accepts(Class 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 outputed

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