org.openscience.cdk.qsar.descriptors.atomic

Class PeriodicTablePositionDescriptor

java.lang.Object

org.openscience.cdk.qsar.AbstractAtomicDescriptor

org.openscience.cdk.qsar.descriptors.atomic.PeriodicTablePositionDescriptor

All Implemented Interfaces:

IAtomicDescriptor, IDescriptor

public class PeriodicTablePositionDescriptor
extends AbstractAtomicDescriptor
implements IAtomicDescriptor

This class returns the period in the periodic table of an atom belonging to an atom container

Parameters for this descriptor:

Name	Default	Description
		no parameters

Author:

mfe4

Dictionary pointer(s):

period in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:period]

Source code:

master

Belongs to CDK module:

qsaratomic

Created on:

2004-11-13

Field Summary

Fields

Modifier and Type	Field and Description
Map<String,Integer>	periodicTable

Constructor Summary

Constructors

Constructor and Description
PeriodicTablePositionDescriptor() Constructor for the PeriodicTablePositionDescriptor object

Method Summary

Modifier and Type	Method and Description
DescriptorValue	calculate(IAtom atom, IAtomContainer container) This method calculates the period of an atom.
String[]	getDescriptorNames() Returns an array of names for each descriptor value calculated.
String[]	getParameterNames() Gets the parameterNames attribute of the PeriodicTablePositionDescriptor object
Object[]	getParameters() Gets the parameters attribute of the PeriodicTablePositionDescriptor object
Object	getParameterType(String name) Gets the parameterType attribute of the PeriodicTablePositionDescriptor object
DescriptorSpecification	getSpecification() Gets the specification attribute of the PeriodicTablePositionDescriptor object
void	initialise(IChemObjectBuilder builder) Default implementation of initialise allows optional override.
void	setParameters(Object[] params) This descriptor does not have any parameter to be set.

Methods inherited from class org.openscience.cdk.qsar.AbstractAtomicDescriptor

cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer

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.qsar.IDescriptor

initialise

Field Detail

periodicTable

public Map<String,Integer> periodicTable

Constructor Detail

PeriodicTablePositionDescriptor

public PeriodicTablePositionDescriptor()

Constructor for the PeriodicTablePositionDescriptor object

Method Detail

getSpecification

public DescriptorSpecification getSpecification()

Gets the specification attribute of the PeriodicTablePositionDescriptor object

Specified by:

getSpecification in interface IDescriptor

Returns:

The specification value

setParameters

public void setParameters(Object[] params)
                   throws CDKException

This descriptor does not have any parameter to be set.

Specified by:

setParameters in interface IDescriptor

Parameters:

params - An array of Object containing the parameters for this descriptor

Throws:

CDKException - if invalid number of type of parameters are passed to it

See Also:

IDescriptor.getParameters()

getParameters

public Object[] getParameters()

Gets the parameters attribute of the PeriodicTablePositionDescriptor object

Specified by:

getParameters in interface IDescriptor

Returns:

The parameters value

See Also:

setParameters(java.lang.Object[])

getDescriptorNames

public String[] getDescriptorNames()

Description copied from interface: IDescriptor

Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such as ALOGPDescriptor the return array will have a single element

Specified by:

getDescriptorNames in interface IDescriptor

Returns:

An array of descriptor names, equal in length to the number of descriptor calculated..

calculate

public DescriptorValue calculate(IAtom atom,
                                 IAtomContainer container)

This method calculates the period of an atom.

Specified by:

calculate in interface IAtomicDescriptor

Parameters:

atom - The IAtom for which the DescriptorValue is requested

container - Parameter is the atom container.

Returns:

The period

getParameterNames

public String[] getParameterNames()

Gets the parameterNames attribute of the PeriodicTablePositionDescriptor object

Specified by:

getParameterNames in interface IDescriptor

Returns:

The parameterNames value

getParameterType

public Object getParameterType(String name)

Gets the parameterType attribute of the PeriodicTablePositionDescriptor object

Specified by:

getParameterType in interface IDescriptor

Parameters:

name - Description of the Parameter

Returns:

The parameterType value

initialise

public void initialise(IChemObjectBuilder builder)

Default implementation of initialise allows optional override.

Specified by:

initialise in interface IDescriptor

Parameters:

builder - chem object build