JOELib
Computational Chemistry Package

joelib.desc
Interface Descriptor

All Superinterfaces:
PropertyAcceptor
All Known Implementing Classes:
APropertyBFS, APropertyDistanceMatrix, AtomsCounter, Autocorrelation, BCUT, BFS, BurdenEigenvalues, BurdenModifiedEigenvalues, ConjElectroTopolState, DFS, DistanceDistanceMatrix, DistanceMatrix, ElectrogeometricalState, ElectrotopologicalState, GeomDistanceMatrix, GlobalTopologicalChargeIndex, HeavyBonds, HeteroCycles, RadialDistributionFunction, SimpleBooleanDesc, SimpleDoubleAtomProperty, SimpleDoubleDesc, SimpleDynamicAtomProperty, SimpleIntDesc, SimpleStringAtomProperty, SMARTSCounter, SSKey3DS, TopologicalAtomPair, WeightedBurdenEigenvalues, WeightedBurdenModifiedEigenvalues

public interface Descriptor
extends PropertyAcceptor

Interface for defining descriptors, which can be calculated by using JOELib. For 'knowing' descriptor values which can not be calculated, have a look at the ResultFactory object.

Author:
Jörg Kurt Wegner (wegnerj at informatik.uni-tuebingen.de) at the Department of Cognitive Systems
CVS Version:
Revision: 1.16Date: 2004/07/25 20:42:59source code (CVS head)
License:
Licensed under the terms of the GNU General Public License (GPL).

Method Summary
 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 initData)
          Calculate descriptor for this molecule.
 DescResult calculate(JOEMol mol, Map initData)
          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.
 boolean initialize(Map initData)
          Initialize descriptor calculation method for all following molecules.
 boolean testDescriptor()
          Test the implementation of this descriptor.
 
Methods inherited from interface joelib.util.PropertyAcceptor
acceptedProperties
 

Method Detail

getDescInfo

public DescriptorInfo getDescInfo()
Gets the descriptor informations for this descriptor.

Returns:
the descriptor information

getDescription

public DescDescription getDescription()
Gets the descriptor description.

Returns:
the descriptor description

calculate

public DescResult calculate(JOEMol mol)
                     throws DescriptorException
Calculate descriptor for this molecule.

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,
                            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.

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,
                            Map initData)
                     throws DescriptorException
Calculate descriptor for this molecule.

Parameters:
mol - molecule for which this descriptor should be calculated
initData - initialization properties
Returns:
the descriptor calculation result for this molecule
Throws:
DescriptorException - descriptor calculation exception

calculate

public DescResult calculate(JOEMol mol,
                            DescResult descResult,
                            Map initData)
                     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.

Parameters:
mol - molecule for which this descriptor should be calculated
descResult - the descriptor result class in which the result should be stored
initData - 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.


initialize

public boolean initialize(Map initData)
Initialize descriptor calculation method for all following molecules.

Parameters:
initData - initialization properties
Returns:
true if the initialization was successfull

testDescriptor

public boolean testDescriptor()
Test the implementation of this descriptor.

Returns:
true if the implementation is correct

JOELib
Computational Chemistry Package

Comments and Questions? mail to J.K.Wegner