/*
* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* 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.DoubleResult;
import javax.vecmath.Point3d;
/**
* This class returns the 3D distance between two atoms. Only works with 3D coordinates, which must be calculated beforehand.
*
* <p>This descriptor uses these parameters:
* <table border="1">
* <tr>
* <td>Name</td>
* <td>Default</td>
* <td>Description</td>
* </tr>
* <tr>
* <td>focusPosition</td>
* <td>0</td>
* <td>The position of the second atom</td>
* </tr>
* </table>
*
*@author mfe4
*@cdk.created 2004-11-13
*@cdk.module qsaratomic
* @cdk.githash
*@cdk.set qsar-descriptors
* @cdk.dictref qsar-descriptors:distanceToAtom
*/
@TestClass(value="org.openscience.cdk.qsar.descriptors.atomic.DistanceToAtomDescriptorTest")
public class DistanceToAtomDescriptor implements IAtomicDescriptor {
private int focusPosition = 0;
/**
* Constructor for the DistanceToAtomDescriptor object
*/
public DistanceToAtomDescriptor() {}
/**
* Gets the specification attribute of the DistanceToAtomDescriptor object
*
*@return The specification value
*/
@TestMethod(value="testGetSpecification")
public DescriptorSpecification getSpecification() {
return new DescriptorSpecification(
"http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#distanceToAtom",
this.getClass().getName(),
"$Id$",
"The Chemistry Development Kit");
}
/**
* Sets the parameters attribute of the DistanceToAtomDescriptor object
*
*@param params The parameter is the position to focus
*@exception CDKException Description of the Exception
*/
@TestMethod(value="testSetParameters_arrayObject")
public void setParameters(Object[] params) throws CDKException {
if (params.length > 1) {
throw new CDKException("DistanceToAtomDescriptor only expects two parameters");
}
if (!(params[0] instanceof Integer)) {
throw new CDKException("The parameter must be of type Integer");
}
focusPosition = (Integer) params[0];
}
/**
* Gets the parameters attribute of the DistanceToAtomDescriptor object
*
*@return The parameters value
*/
@TestMethod(value="testGetParameters")
public Object[] getParameters() {
Object[] params = new Object[1];
params[0] = focusPosition;
return params;
}
@TestMethod(value="testNamesConsistency")
public String[] getDescriptorNames() {
return new String[]{"distanceToAtom"};
}
/**
* This method calculate the 3D distance between two atoms.
*
*@param atom The IAtom for which the DescriptorValue is requested
*@param container Parameter is the atom container.
*@return The number of bonds on the shortest path between two atoms
*/
@TestMethod(value="testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtom atom, IAtomContainer container) {
double distanceToAtom;
IAtom focus = container.getAtom(focusPosition);
if (atom.getPoint3d() == null || focus.getPoint3d() == null) {
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
new DoubleResult(Double.NaN),
getDescriptorNames(), new CDKException("Target or focus atom must have 3D coordinates."));
}
distanceToAtom = calculateDistanceBetweenTwoAtoms(atom, focus);
return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
new DoubleResult(distanceToAtom),
getDescriptorNames());
}
/**
* generic method for calculation of distance btw 2 atoms
*
* @param atom1 The IAtom 1
* @param atom2 The IAtom 2
*
* @return distance between atom1 and atom2
*/
private double calculateDistanceBetweenTwoAtoms(IAtom atom1, IAtom atom2) {
double distance;
Point3d firstPoint = atom1.getPoint3d();
Point3d secondPoint = atom2.getPoint3d();
distance = firstPoint.distance(secondPoint);
return distance;
}
/**
* Gets the parameterNames attribute of the DistanceToAtomDescriptor object
*
*@return The parameterNames value
*/
@TestMethod(value="testGetParameterNames")
public String[] getParameterNames() {
String[] params = new String[1];
params[0] = "The position of the focus atom";
return params;
}
/**
* Gets the parameterType attribute of the DistanceToAtomDescriptor object
*
*@param name Description of the Parameter
*@return The parameterType value
*/
@TestMethod(value="testGetParameterType_String")
public Object getParameterType(String name) {
return 0;
}
}