org.openscience.cdk.io.program

Class Mopac7Writer

java.lang.Object

org.openscience.cdk.io.ChemObjectIO

org.openscience.cdk.io.DefaultChemObjectWriter

org.openscience.cdk.io.program.Mopac7Writer

All Implemented Interfaces:

Closeable, AutoCloseable, IChemObjectIO, IChemObjectWriter

public class Mopac7Writer
extends DefaultChemObjectWriter

Prepares input file for running MOPAC. Optimization is switched on if there are no coordinates.

Author:

Nina Jeliazkova <nina@acad.bg>

Source code:

master

Belongs to CDK module:

io

Constructor Summary

Constructors

Constructor and Description
Mopac7Writer() Creates a writer to serialize a molecule as Mopac7 input.
Mopac7Writer(OutputStream out) Creates a writer to serialize a molecule as Mopac7 input.
Mopac7Writer(Writer out) Creates a writer to serialize a molecule as Mopac7 input.

Method Summary

Modifier and Type	Method and Description
boolean	accepts(Class<? extends IChemObject> classObject)
void	close()
IResourceFormat	getFormat()
void	setWriter(OutputStream writer)
void	setWriter(Writer writer)
void	write(IChemObject arg0)

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

Mopac7Writer

public Mopac7Writer()
             throws IOException

Creates a writer to serialize a molecule as Mopac7 input.

Throws:

IOException

Mopac7Writer

public Mopac7Writer(OutputStream out)
             throws IOException

Creates a writer to serialize a molecule as Mopac7 input. Output is written to the given OutputStream.

Parameters:

out - OutputStream to which the output is written

Throws:

IOException

Mopac7Writer

public Mopac7Writer(Writer out)
             throws IOException

Creates a writer to serialize a molecule as Mopac7 input. Output is written to the given Writer.

Parameters:

out - Writer to which the output is written

Throws:

IOException

Method Detail

write

public void write(IChemObject arg0)
           throws CDKException

Throws:

CDKException

close

public void close()
           throws IOException

Throws:

IOException

accepts

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

getFormat

public IResourceFormat getFormat()

setWriter

public void setWriter(OutputStream writer)
               throws CDKException

Throws:

CDKException

setWriter

public void setWriter(Writer writer)
               throws CDKException

Throws:

CDKException