/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* 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 org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IMolecularFormula;
import org.openscience.cdk.tools.ILoggingTool;
import org.openscience.cdk.tools.LoggingToolFactory;
import org.openscience.cdk.tools.manipulator.MolecularFormulaManipulator;
/**
* This class validate if the mass from an IMolecularFormula is
* between the tolerance range give a experimental mass. As default
* the mass to range is 0.0.
*
*
* <p>This rule uses these parameters:
* <table border="1">
* <tr>
* <td>Name</td>
* <td>Default</td>
* <td>Description</td>
* </tr>
* <tr>
* <td>mass</td>
* <td>0.0</td>
* <td>The Mass which the MolecularFormula has to be compared</td>
* </tr>
* <tr>
* <td>tolerance</td>
* <td>0.05</td>
* <td>The range tolerance</td>
* </tr>
* </table>
*
* @cdk.module formula
* @author miguelrojasch
* @cdk.created 2007-11-20
*/
public class ToleranceRangeRule implements IRule{
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(ToleranceRangeRule.class);
private double mass = 0.0;
private double tolerance = 0.05;
/**
* Constructor for the ToleranceRangeRule object.
*
* @throws IOException If an error occurs when reading atom type information
* @throws ClassNotFoundException If an error occurs during tom typing
*/
public ToleranceRangeRule(){
}
/**
* Sets the parameters attribute of the ToleranceRangeRule 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("ToleranceRangeRule expects only two parameter");
if(!(params[0] instanceof Double))
throw new CDKException("The parameter 0 must be of type Double");
if(!(params[1] instanceof Double))
throw new CDKException("The parameter 1 must be of type Double");
mass = (Double) params[0];
tolerance = (Double) params[1];
}
/**
* Gets the parameters attribute of the ToleranceRangeRule 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] = mass;
params[1] = tolerance;
return params;
}
/**
* Validate the Tolerance Range of this IMolecularFormula.
*
* @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);
double totalExactMass = MolecularFormulaManipulator.getTotalExactMass(formula);
if(Math.abs(totalExactMass - mass) > tolerance)
return 0.0;
else
return 1.0;
}
}