/* $Revision$ $Author$ $Date$
*
* Copyright (C) 2004-2007 Christian Hoppe
*
* 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.AtomContainer;
import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.exception.CDKException;
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;
/**
* Class that returns the complexity of a system. The complexity is defined as {@cdk.cite Nilakantan06}:
* <pre>
* C=abs(B^2-A^2+A)+H/100
* </pre>
* where C=complexity, A=number of non-hydrogen atoms, B=number of bonds and H=number of heteroatoms
*
* <p>This descriptor uses no parameters.
*
* @author chhoppe from EUROSCREEN
* @cdk.created 2006-8-22
* @cdk.module qsarmolecular
* @cdk.githash
* @cdk.set qsar-descriptors
* @cdk.dictref qsar-descriptors:NilaComplexity
*/
@TestClass("org.openscience.cdk.qsar.descriptors.molecular.FragmentComplexityDescriptorTest")
public class FragmentComplexityDescriptor implements IMolecularDescriptor {
private static final String[] names = {"fragC"};
/**
* Constructor for the FragmentComplexityDescriptor object.
*/
public FragmentComplexityDescriptor() { }
/**
* Returns a <code>Map</code> which specifies which descriptor
* is implemented by this class.
*
* These fields are used in the map:
* <ul>
* <li>Specification-Reference: refers to an entry in a unique dictionary
* <li>Implementation-Title: anything
* <li>Implementation-Identifier: a unique identifier for this version of
* this class
* <li>Implementation-Vendor: CDK, JOELib, or anything else
* </ul>
*
* @return An object containing the descriptor specification
*/
@TestMethod("testGetSpecification")
public DescriptorSpecification getSpecification() {
return new DescriptorSpecification(
"http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#NilaComplexity",
this.getClass().getName(),
"$Id$",
"The Chemistry Development Kit");
}
/**
* Sets the parameters attribute of the FragmentComplexityDescriptor object.
*
* This descriptor takes no parameter.
*
* @param params The new parameters value
* @exception CDKException if more than one parameter or a non-Boolean parameter is specified
* @see #getParameters
*/
@TestMethod("testSetParameters_arrayObject")
public void setParameters(Object[] params) throws CDKException {
if (params.length > 0) {
throw new CDKException("FragmentComplexityDescriptor expects no parameter");
}
}
/**
* Gets the parameters attribute of the FragmentComplexityDescriptor object.
*
* @return The parameters value
* @see #setParameters
*/
@TestMethod("testGetParameters")
public Object[] getParameters() {
return null;
// return the parameters as used for the descriptor calculation
}
@TestMethod(value="testNamesConsistency")
public String[] getDescriptorNames() {
return names;
}
/**
* Calculate the complexity in the supplied {@link AtomContainer}.
*
*@param container The {@link AtomContainer} for which this descriptor is to be calculated
*@return the complexity
*@see #setParameters
*/
@TestMethod("testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtomContainer container) {
//System.out.println("FragmentComplexityDescriptor");
int A = 0;
double H = 0;
for (int i = 0; i < container.getAtomCount(); i++) {
if (!container.getAtom(i).getSymbol().equals("H")) {
A++;
}
if (!container.getAtom(i).getSymbol().equals("H") & !container.getAtom(i).getSymbol().equals("C")) {
H++;
}
}
int B = container.getBondCount();
double C = Math.abs(B * B - A * A + A) + (H / 100);
return new DescriptorValue(getSpecification(), getParameterNames(),
getParameters(), new DoubleResult(C),
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 FragmentComplexityDescriptor object.
*
*@return The parameterNames value
*/
@TestMethod("testGetParameterNames")
public String[] getParameterNames() {
return null;
}
/**
* Gets the parameterType attribute of the FragmentComplexityDescriptor object.
*
*@param name Description of the Parameter
*@return An Object of class equal to that of the parameter being requested
*/
@TestMethod("testGetParameterType_String")
public Object getParameterType(String name) {
return null;
}
}