/* $Revision$ $Author$ $Date$
*
* 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.atomtype.CDKAtomTypeMatcher;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IAtomType;
import org.openscience.cdk.interfaces.IAtomType.Hybridization;
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 org.openscience.cdk.tools.manipulator.AtomTypeManipulator;
/**
* This class returns the hybridization of an atom.
*
* <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:atomHybridization
*/
@TestClass(value="org.openscience.cdk.qsar.descriptors.atomic.AtomHybridizationDescriptorTest")
public class AtomHybridizationDescriptor implements IAtomicDescriptor {
AtomTypeManipulator atman = null;
IAtom atom = null;
IAtomType matched = null;
/**
* Gets the specification attribute of the AtomHybridizationDescriptor object
*
*@return The specification value
*/
@TestMethod(value="testGetSpecification")
public DescriptorSpecification getSpecification() {
return new DescriptorSpecification(
"http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#atomHybridization",
this.getClass().getName(),
"$Id$",
"The Chemistry Development Kit");
}
/**
* This descriptor does have any parameter.
*/
@TestMethod(value="testSetParameters_arrayObject")
public void setParameters(Object[] params) throws CDKException {
}
/**
* Gets the parameters attribute of the VdWRadiusDescriptor object.
*
*@return The parameters value
* @see #setParameters
*/
@TestMethod(value="testGetParameters")
public Object[] getParameters() {
return null;
}
@TestMethod(value="testNamesConsistency")
public String[] getDescriptorNames() {
return new String[]{"aHyb"};
}
private DescriptorValue getDummyDescriptorValue(Exception e) {
return new DescriptorValue(getSpecification(), getParameterNames(),
getParameters(), new IntegerResult((int) Double.NaN), getDescriptorNames(), e);
}
/**
* This method calculates the hybridization of an atom.
*
*@param atom The IAtom for which the DescriptorValue is requested
*@param container Parameter is the atom container.
*@return The hybridization
*/
@TestMethod(value="testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtom atom, IAtomContainer container) {
try {
matched = CDKAtomTypeMatcher.getInstance(atom.getBuilder()).findMatchingAtomType(container, atom);
} catch (CDKException e) {
return getDummyDescriptorValue(e);
}
if (matched == null) {
int atnum = container.getAtomNumber(atom);
return getDummyDescriptorValue(new CDKException("The matched atom type was null (atom number "+atnum+") "+atom.getSymbol()));
}
Hybridization atomHybridization = matched.getHybridization();
IntegerResult result = new IntegerResult(atomHybridization == null ? 0 : atomHybridization.ordinal());
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
result, getDescriptorNames());
}
/**
* Gets the parameterNames attribute of the VdWRadiusDescriptor object.
*
*@return The parameterNames value
*/
@TestMethod(value="testGetParameterNames")
public String[] getParameterNames() {
return new String[0];
}
/**
* Gets the parameterType attribute of the VdWRadiusDescriptor 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;
}
}