JOELib
Computational Chemistry Package

joelib.desc
Class SimpleDoubleDesc

java.lang.Object
  extended byjoelib.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 Cognitive Systems
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

JOELib
Computational Chemistry Package

Comments and Questions? mail to J.K.Wegner