Package org.openscience.cdk.io.program
Class GaussianInputWriter
java.lang.Object
org.openscience.cdk.io.ChemObjectIO
org.openscience.cdk.io.DefaultChemObjectWriter
org.openscience.cdk.io.program.GaussianInputWriter
- All Implemented Interfaces:
Closeable
,AutoCloseable
,IChemObjectIO
,IChemObjectWriter
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
ConstructorsConstructorDescriptionGaussianInputWriter
(OutputStream output) Constructs a new writer that produces input files to run a Gaussian QM job. -
Method Summary
Modifier and TypeMethodDescriptionboolean
accepts
(Class<? extends IChemObject> classObject) Returns whether the givenIChemObject
can be read or written.void
close()
Closes this IChemObjectIO's resources.Returns theIResourceFormat
class for this IO class.void
setWriter
(OutputStream output) Sets the OutputStream from which this ChemObjectWriter should write the contents.void
Sets the Writer from which this ChemObjectWriter should write the contents.void
write
(IChemObject object) Writes the content of "object" to output.void
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
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
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Constructor Details
-
GaussianInputWriter
Constructs a new writer that produces input files to run a Gaussian QM job. -
GaussianInputWriter
-
GaussianInputWriter
public GaussianInputWriter()
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Method Details
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getFormat
Description copied from interface:IChemObjectIO
Returns theIResourceFormat
class for this IO class. -
setWriter
Description copied from interface:IChemObjectWriter
Sets the Writer from which this ChemObjectWriter should write the contents.- Throws:
CDKException
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setWriter
Description copied from interface:IChemObjectWriter
Sets the OutputStream from which this ChemObjectWriter should write the contents.- Throws:
CDKException
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close
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
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
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
Writes a molecule for input for Gaussian.- Throws:
IOException
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