ambit2.mopac

Class MopacOriginalStructure

java.lang.Object

ambit2.mopac.DescriptorMopacShell

ambit2.mopac.MopacOriginalStructure

All Implemented Interfaces:

org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

public class MopacOriginalStructure
extends DescriptorMopacShell

Same as DescriptorMopacShell, but with default options to use the original structure and skip optimisation.

Author:

nina

Field Summary

Fields inherited from class ambit2.mopac.DescriptorMopacShell

EHOMO, ELUMO, force_field, mopac_shell, params

Constructor Summary

Constructors

Constructor and Description
MopacOriginalStructure()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()

Methods inherited from class ambit2.mopac.DescriptorMopacShell

calculate, debug, getDescriptorNames, getDescriptorResultType, getParameterNames, getParameters, getParameterType, initialise, isErrorIfDisconnected, setErrorIfDisconnected, setParameters, toString

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

MopacOriginalStructure

public MopacOriginalStructure()
                       throws ShellException

Throws:

ShellException

Method Detail

getSpecification

public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()

Specified by:

getSpecification in interface org.openscience.cdk.qsar.IDescriptor

Overrides:

getSpecification in class DescriptorMopacShell