joelib.desc
Class SimpleDoubleDesc

java.lang.Object
  joelib.desc.SimpleDoubleDesc

All Implemented Interfaces:

Descriptor, PropertyAcceptor

Direct Known Subclasses:

FractionRotatableBonds, GeometricalDiameter, GeometricalRadius, GeometricalShapeCoefficient, GraphShapeCoefficient, KierShape1, KierShape2, KierShape3, LogP, MolarRefractivity, MolecularWeight, PolarSurfaceArea, ZagrebIndex1, ZagrebIndex2

public abstract class SimpleDoubleDesc

extends Object

implements Descriptor

Representation for a simple double value descriptor.

Author:

Jörg Kurt Wegner (wegnerj at informatik.uni-tuebingen.de) at the Department of Computer Architecture

CVS Version:

Revision: 1.13Date: 2004/07/25 20:42:59source code (CVS head)

License:

Licensed under the terms of the GNU General Public License (GPL).

Field Summary

DescriptorInfo

descInfo

Constructor Summary

SimpleDoubleDesc()
Initializes descriptor class for calculating a double value.

Method Summary

JOEProperty[]	acceptedProperties()
DescResult	calculate(JOEMol mol) Calculate descriptor for this molecule.
DescResult	calculate(JOEMol mol, DescResult descResult) Calculate descriptor for this molecule.
DescResult	calculate(JOEMol mol, DescResult descResult, Map properties) Calculate descriptor for this molecule.
DescResult	calculate(JOEMol mol, Map properties) Calculate descriptor for this molecule.
void	clear() Clear descriptor calculation method for a new molecule.
DescriptorInfo	getDescInfo() Gets the descriptor informations for this descriptor.
DescDescription	getDescription() Gets the descriptor description.
abstract double	getDoubleValue(JOEMol mol) Gets the double descriptor value.
boolean	initialize(Map properties) Initialize descriptor calculation method for all following molecules.
boolean	testDescriptor() Test the implementation of this descriptor.

Methods inherited from class java.lang.Object

equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

descInfo

public DescriptorInfo descInfo

Constructor Detail

SimpleDoubleDesc

public SimpleDoubleDesc()

Initializes descriptor class for calculating a double value.

Method Detail

getDoubleValue

public abstract double getDoubleValue(JOEMol mol)

Gets the double descriptor value.

Returns:

the double descriptor value

getDescInfo

public DescriptorInfo getDescInfo()

Gets the descriptor informations for this descriptor.

Specified by:

getDescInfo in interface Descriptor

Returns:

the descriptor information

getDescription

public DescDescription getDescription()

Gets the descriptor description.

Specified by:

getDescription in interface Descriptor

Returns:

the descriptor description

acceptedProperties

public JOEProperty[] acceptedProperties()

Specified by:

acceptedProperties in interface PropertyAcceptor

calculate

public DescResult calculate(JOEMol mol)
                     throws DescriptorException

Calculate descriptor for this molecule.

Specified by:

calculate in interface Descriptor

Parameters:

mol - molecule for which this descriptor should be calculated

Returns:

the descriptor calculation result for this molecule

Throws:

DescriptorException - descriptor calculation exception

calculate

public DescResult calculate(JOEMol mol,
                            Map properties)
                     throws DescriptorException

Calculate descriptor for this molecule.

Specified by:

calculate in interface Descriptor

Parameters:

mol - molecule for which this descriptor should be calculated

properties - initialization properties

Returns:

the descriptor calculation result for this molecule

Throws:

DescriptorException - descriptor calculation exception

calculate

public DescResult calculate(JOEMol mol,
                            DescResult descResult)
                     throws DescriptorException

Calculate descriptor for this molecule. It should be faster, if we can can use an already initialized result class, because this must not be get by Java reflection. Ensure that you will clone this result class before you store these results in molecules, or the next molecule will overwrite this result.

Specified by:

calculate in interface Descriptor

Parameters:

mol - molecule for which this descriptor should be calculated

descResult - the descriptor result class in which the result should be stored

Returns:

the descriptor calculation result for this molecule

Throws:

DescriptorException - descriptor calculation exception

calculate

public DescResult calculate(JOEMol mol,
                            DescResult descResult,
                            Map properties)
                     throws DescriptorException

Calculate descriptor for this molecule. It should be faster, if we can can use an already initialized result class, because this must not be get by Java reflection. Ensure that you will clone this result class before you store these results in molecules, or the next molecule will overwrite this result.

Specified by:

calculate in interface Descriptor

Parameters:

mol - molecule for which this descriptor should be calculated

descResult - the descriptor result class in which the result should be stored

properties - initialization properties

Returns:

the descriptor calculation result for this molecule

Throws:

DescriptorException - descriptor calculation exception

clear

public void clear()

Clear descriptor calculation method for a new molecule.

Specified by:

clear in interface Descriptor

initialize

public boolean initialize(Map properties)

Initialize descriptor calculation method for all following molecules.

Specified by:

initialize in interface Descriptor

Parameters:

properties - initialization properties

Returns:

true if the initialization was successfull

testDescriptor

public boolean testDescriptor()

Test the implementation of this descriptor.

Specified by:

testDescriptor in interface Descriptor

Returns:

true if the implementation is correct