Package org.openscience.cdk.io.program
Class GaussianInputWriter
- java.lang.Object
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- org.openscience.cdk.io.ChemObjectIO
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- org.openscience.cdk.io.DefaultChemObjectWriter
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- org.openscience.cdk.io.program.GaussianInputWriter
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- All Implemented Interfaces:
Closeable
,AutoCloseable
,IChemObjectIO
,IChemObjectWriter
public class GaussianInputWriter extends DefaultChemObjectWriter
File writer thats generates input files for Gaussian calculation jobs. It was tested with Gaussian98.- Author:
- Egon Willighagen <egonw@sci.kun.nl>
- Source code:
- main
- Belongs to CDK module:
- io
- Keywords:
- Gaussian (tm), input file
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Constructor Summary
Constructors Constructor Description GaussianInputWriter()
GaussianInputWriter(OutputStream output)
GaussianInputWriter(Writer out)
Constructs a new writer that produces input files to run a Gaussian QM job.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
accepts(Class<? extends IChemObject> classObject)
Returns whether the givenIChemObject
can be read or written.void
close()
Closes this IChemObjectIO's resources.IResourceFormat
getFormat()
Returns theIResourceFormat
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 molecule for input for Gaussian.-
Methods inherited from class org.openscience.cdk.io.ChemObjectIO
addChemObjectIOListener, addSetting, addSettings, fireIOSettingQuestion, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.openscience.cdk.io.IChemObjectIO
addChemObjectIOListener, addSetting, addSettings, getIOSettings, getListeners, getSetting, getSetting, getSettings, hasSetting, removeChemObjectIOListener
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Constructor Detail
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GaussianInputWriter
public GaussianInputWriter(Writer out)
Constructs a new writer that produces input files to run a Gaussian QM job.
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GaussianInputWriter
public GaussianInputWriter(OutputStream output)
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GaussianInputWriter
public GaussianInputWriter()
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Method Detail
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getFormat
public IResourceFormat getFormat()
Description copied from interface:IChemObjectIO
Returns theIResourceFormat
class for this IO class.
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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
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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
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close
public void close() throws IOException
Description copied from interface:IChemObjectIO
Closes this IChemObjectIO's resources.- Throws:
IOException
- when the wrapper IO class cannot be closed.
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accepts
public boolean accepts(Class<? extends IChemObject> classObject)
Description copied from interface:IChemObjectIO
Returns whether the givenIChemObject
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.
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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
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writeMolecule
public void writeMolecule(IAtomContainer mol) throws IOException
Writes a molecule for input for Gaussian.- Throws:
IOException
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