/*
* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2004-2007 The Chemistry Development Kit (CDK) project
*
* Contact: cdk-devel@lists.sourceforge.net
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with this program; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk.qsar.descriptors.molecular;
import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.graph.PathTools;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
import org.openscience.cdk.qsar.result.DoubleResult;
import org.openscience.cdk.qsar.result.IDescriptorResult;
import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
/**
* According to the Petitjean definition, the eccentricity of a vertex corresponds to
* the distance from that vertex to the most remote vertex in the graph.
* The distance is obtained from the distance matrix as the count of edges between the two vertices.
* If r(i) is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r(i).
* The graph diameter D is defined as the largest vertex eccentricity in the graph.
* (http://www.edusoft-lc.com/molconn/manuals/400/chaptwo.html)
*
* <p>This descriptor uses these parameters:
* <table border="1">
* <tr>
* <td>Name</td>
* <td>Default</td>
* <td>Description</td>
* </tr>
* <tr>
* <td></td>
* <td></td>
* <td>no parameters</td>
* </tr>
* </table>
*
* Returns a single value named <i>PetitjeanNumber</i>.
*
* @author mfe4
* @cdk.created December 7, 2004
* @cdk.created 2004-11-03
* @cdk.module qsarmolecular
* @cdk.githash
* @cdk.set qsar-descriptors
* @cdk.dictref qsar-descriptors:petitjeanNumber
* @cdk.keyword Petit-Jean, number
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.PetitjeanNumberDescriptorTest")
public class PetitjeanNumberDescriptor implements IMolecularDescriptor {
private static final String[] names = {"PetitjeanNumber"};
/**
* Constructor for the PetitjeanNumberDescriptor object
*/
public PetitjeanNumberDescriptor() { }
/**
* Gets the specification attribute of the PetitjeanNumberDescriptor object
*
*@return The specification value
*/
@TestMethod("testGetSpecification")
public DescriptorSpecification getSpecification() {
return new DescriptorSpecification(
"http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#petitjeanNumber",
this.getClass().getName(),
"$Id$",
"The Chemistry Development Kit");
}
/**
* Sets the parameters attribute of the PetitjeanNumberDescriptor object
*
*@param params The new parameters value
*@exception CDKException Description of the Exception
*/
@TestMethod("testSetParameters_arrayObject")
public void setParameters(Object[] params) throws CDKException {
// no parameters for this descriptor
}
/**
* Gets the parameters attribute of the PetitjeanNumberDescriptor object
*
*@return The parameters value
*/
@TestMethod("testGetParameters")
public Object[] getParameters() {
return (null);
// no parameters to return
}
@TestMethod(value="testNamesConsistency")
public String[] getDescriptorNames() {
return names;
}
/**
* Evaluate the descriptor for the molecule.
*
*@param atomContainer AtomContainer
*@return petitjean number
*/
@TestMethod("testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtomContainer atomContainer) {
IAtomContainer cloneContainer = AtomContainerManipulator.removeHydrogens(atomContainer);
double petitjeanNumber; //weinerPath
int diameter = PathTools.getMolecularGraphDiameter(cloneContainer);
int radius = PathTools.getMolecularGraphRadius(cloneContainer);
if (diameter == 0) petitjeanNumber = 0;
else petitjeanNumber = (diameter - radius)/(double)diameter;
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(), new DoubleResult(petitjeanNumber),
getDescriptorNames());
}
/**
* Returns the specific type of the DescriptorResult object.
* <p/>
* The return value from this method really indicates what type of result will
* be obtained from the {@link org.openscience.cdk.qsar.DescriptorValue} object. Note that the same result
* can be achieved by interrogating the {@link org.openscience.cdk.qsar.DescriptorValue} object; this method
* allows you to do the same thing, without actually calculating the descriptor.
*
* @return an object that implements the {@link org.openscience.cdk.qsar.result.IDescriptorResult} interface indicating
* the actual type of values returned by the descriptor in the {@link org.openscience.cdk.qsar.DescriptorValue} object
*/
@TestMethod("testGetDescriptorResultType")
public IDescriptorResult getDescriptorResultType() {
return new DoubleResult(0.0);
}
/**
* Gets the parameterNames attribute of the PetitjeanNumberDescriptor object
*
*@return The parameterNames value
*/
@TestMethod("testGetParameterNames")
public String[] getParameterNames() {
// no param names to return
return (null);
}
/**
* Gets the parameterType attribute of the PetitjeanNumberDescriptor object
*
*@param name Description of the Parameter
*@return The parameterType value
*/
@TestMethod("testGetParameterType_String")
public Object getParameterType(String name) {
return (null);
}
}