/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2007 Miguel Rojasch <miguelrojasch@users.sf.net>
*
* 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.formula.rules;
import java.io.IOException;
import java.util.List;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.formula.IsotopeContainer;
import org.openscience.cdk.formula.IsotopePattern;
import org.openscience.cdk.formula.IsotopePatternGenerator;
import org.openscience.cdk.formula.IsotopePatternManipulator;
import org.openscience.cdk.formula.IsotopePatternSimilarity;
import org.openscience.cdk.interfaces.IMolecularFormula;
import org.openscience.cdk.tools.ILoggingTool;
import org.openscience.cdk.tools.LoggingToolFactory;
/**
* This class validate if the Isotope Pattern from a given IMolecularFormula
* correspond with other to compare.
*
*
* <p>This rule uses these parameters:
* <table border="1">
* <tr>
* <td>Name</td>
* <td>Default</td>
* <td>Description</td>
* </tr>
* <tr>
* <td>isotopePattern</td>
* <td>List <Double[]></td>
* <td>The Isotope Pattern to compare</td>
* </tr>
* </table>
*
* @cdk.module formula
* @author Miguel Rojas Cherto
* @cdk.created 2007-11-20
*/
public class IsotopePatternRule implements IRule{
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(IsotopePatternRule.class);
/** Accuracy on the mass measuring isotope pattern*/
private double toleranceMass = 0.001;
private IsotopePattern pattern;
IsotopePatternGenerator isotopeGe;
private IsotopePatternSimilarity is;
/**
* Constructor for the IsotopePatternRule object.
*
* @throws IOException If an error occurs when reading atom type information
* @throws ClassNotFoundException If an error occurs during tom typing
*/
public IsotopePatternRule() {
isotopeGe = new IsotopePatternGenerator(0.01);
is = new IsotopePatternSimilarity();
is.seTolerance(toleranceMass);
}
/**
* Sets the parameters attribute of the IsotopePatternRule object.
*
* @param params The new parameters value
* @throws CDKException Description of the Exception
*
* @see #getParameters
*/
public void setParameters(Object[] params) throws CDKException {
if (params.length != 2)
throw new CDKException("IsotopePatternRule expects two parameter");
if(!(params[0] instanceof List ))
throw new CDKException("The parameter one must be of type List<Double[]>");
if(!(params[1] instanceof Double ))
throw new CDKException("The parameter two must be of type Double");
pattern = new IsotopePattern();
for(double[] listISO:(List<double[]>) params[0]){
pattern.addIsotope(new IsotopeContainer(listISO[0],listISO[1]));
}
is.seTolerance((Double) params[1]);
}
/**
* Gets the parameters attribute of the IsotopePatternRule object.
*
* @return The parameters value
* @see #setParameters
*/
public Object[] getParameters() {
// return the parameters as used for the rule validation
Object[] params = new Object[2];
params[0] = pattern;
params[1] = toleranceMass;
return params;
}
/**
* Validate the isotope pattern of this IMolecularFormula. Important, first
* you have to add with the {@link #setParameters(Object[])} a IMolecularFormulaSet
* which represents the isotope pattern to compare.
*
* @param formula Parameter is the IMolecularFormula
* @return A double value meaning 1.0 True, 0.0 False
*/
public double validate(IMolecularFormula formula) throws CDKException {
logger.info("Start validation of ",formula);
IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(0.1);
IsotopePattern patternIsoPredicted = isotopeGe.getIsotopes(formula);
IsotopePattern patternIsoNormalize = IsotopePatternManipulator.normalize(patternIsoPredicted);
return is.compare(pattern, patternIsoNormalize);
}
}