/* $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.atomic;
import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IAtomicDescriptor;
import org.openscience.cdk.qsar.result.IntegerResult;
import java.util.List;
/**
* This class returns the number of not-Hs substituents of an atom, also defined as "atom degree".
*
* <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>
*
* @author mfe4
* @cdk.created 2004-11-13
* @cdk.module qsaratomic
* @cdk.githash
* @cdk.set qsar-descriptors
* @cdk.dictref qsar-descriptors:atomDegree
*/
@TestClass(value="org.openscience.cdk.qsar.descriptors.atomic.AtomDegreeDescriptorTest")
public class AtomDegreeDescriptor implements IAtomicDescriptor {
@TestMethod(value="testGetSpecification")
public DescriptorSpecification getSpecification() {
return new DescriptorSpecification(
"http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#atomDegree",
this.getClass().getName(),
"$Id$",
"The Chemistry Development Kit");
}
/**
* This descriptor does not have any parameter to be set.
*/
@TestMethod(value="testSetParameters_arrayObject")
public void setParameters(Object[] params) throws CDKException {
// no parameters
}
/**
* Gets the parameters attribute of the AtomDegreeDescriptor object.
*
*@return The parameters value
*@see #setParameters
*/
@TestMethod(value="testGetParameters")
public Object[] getParameters() {
return null;
}
@TestMethod(value="testNamesConsistency")
public String[] getDescriptorNames() {
return new String[]{"aNeg"};
}
/**
* This method calculates the number of not-H substituents of an atom.
*
* @param atom The IAtom for which the DescriptorValue is requested
* @param container The {@link IAtomContainer} for which this descriptor is to be calculated for
* @return The number of bonds on the shortest path between two atoms
*/
@TestMethod(value="testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtom atom, IAtomContainer container) {
int atomDegree = 0;
List<IAtom> neighboors = container.getConnectedAtomsList(atom);
for (IAtom neighboor : neighboors) {
if (!neighboor.getSymbol().equals("H")) atomDegree += 1;
}
return new DescriptorValue(
getSpecification(), getParameterNames(), getParameters(),
new IntegerResult(atomDegree),
getDescriptorNames());
}
/**
* Gets the parameterNames attribute of the AtomDegreeDescriptor object.
*
* @return The parameterNames value
*/
@TestMethod(value="testGetParameterNames")
public String[] getParameterNames() {
return new String[0];
}
/**
* Gets the parameterType attribute of the AtomDegreeDescriptor object.
*
* @param name Description of the Parameter
* @return An Object of class equal to that of the parameter being requested
*/
@TestMethod(value="testGetParameterType_String")
public Object getParameterType(String name) {
return null;
}
}