/*
* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2004-2007 Miguel Rojas <miguel.rojas@uni-koeln.de>
*
* 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 java.io.IOException;
import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.config.AtomTypeFactory;
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.qsar.DescriptorSpecification;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IAtomicDescriptor;
import org.openscience.cdk.qsar.result.DoubleResult;
import org.openscience.cdk.tools.ILoggingTool;
import org.openscience.cdk.tools.LoggingToolFactory;
/**
* This class return the covalent radius of a given 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 Miguel Rojas
* @cdk.created 2006-05-17
* @cdk.module qsaratomic
* @cdk.githash
* @cdk.set qsar-descriptors
* @cdk.dictref qsar-descriptors:covalentradius
*/
@TestClass(value="org.openscience.cdk.qsar.descriptors.atomic.CovalentRadiusDescriptorTest")
public class CovalentRadiusDescriptor implements IAtomicDescriptor {
private AtomTypeFactory factory = null;
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(CovalentRadiusDescriptor.class);
/**
* Constructor for the CovalentRadiusDescriptor object.
*
* @throws IOException if an error ocurrs when reading atom type information
* @throws ClassNotFoundException if an error occurs during tom typing
*/
public CovalentRadiusDescriptor() throws IOException, ClassNotFoundException {
}
/**
* 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(value="testGetSpecification")
public DescriptorSpecification getSpecification() {
return new DescriptorSpecification(
"http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#covalentradius",
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[]{"covalentRadius"};
}
/**
* This method calculate the Covalent radius of an atom.
*
*@param atom The IAtom for which the DescriptorValue is requested
*@param container The {@link IAtomContainer} for which the descriptor is to be calculated
*@return The Covalent radius of the atom
*/
@TestMethod(value="testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtom atom, IAtomContainer container) {
if (factory == null)
try {
factory = AtomTypeFactory.getInstance(
"org/openscience/cdk/config/data/jmol_atomtypes.txt",
container.getBuilder()
);
} catch (Exception exception) {
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
new DoubleResult(Double.NaN),
getDescriptorNames(), exception);
}
double covalentradius;
try {
String symbol = atom.getSymbol();
IAtomType type = factory.getAtomType(symbol);
covalentradius = type.getCovalentRadius();
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
new DoubleResult(covalentradius),
getDescriptorNames());
} catch (Exception exception) {
logger.debug(exception);
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
new DoubleResult(Double.NaN),
getDescriptorNames(), exception);
}
}
/**
* 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;
}
}