/* $Revision$ $Author$ $Date$
*
* 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.interfaces;
/**
* Class defining an adduct object in a MolecularFormula. It maintains
* a list of list IMolecularFormula.<p>
*
* Examples:
* <ul>
* <li><code>[C2H4O2+Na]+</code></li>
* </ul>
*
* @cdk.module interfaces
* @author miguelrojasch
* @cdk.created 2007-11-20
* @cdk.keyword molecular formula
*/
public interface IAdductFormula extends IMolecularFormulaSet{
/**
* Checks a set of Nodes for the occurrence of the isotope in the
* adduct formula from a particular isotope. It returns 0 if the does not exist.
*
* @param isotope The IIsotope to look for
* @return The occurrence of this isotope in this adduct
* @see #getIsotopeCount()
*/
public int getIsotopeCount(IIsotope isotope);
/**
* Checks a set of Nodes for the number of different isotopes in the
* adduct formula.
*
* @return The the number of different isotopes in this adduct formula
* @see #getIsotopeCount(IIsotope)
*/
public int getIsotopeCount();
/**
* Returns an Iterator for looping over all isotopes in this adduct formula.
*
* @return An Iterator with the isotopes in this adduct formula
*/
public Iterable<IIsotope> isotopes();
/**
* Returns the partial charge of this Adduct. If the charge
* has not been set the return value is Double.NaN.
*
* @return the charge of this Adduct
*
* @see #setCharge
*/
public Integer getCharge();
/**
* True, if the AdductFormula contains the given IIsotope object.
*
* @param isotope The IIsotope this AdductFormula is searched for
* @return True, if the AdductFormula contains the given isotope object
*/
public boolean contains(IIsotope isotope);
/**
* Sets the partial charge of this adduct formula.
*
* @param charge The partial charge
*
* @see #getCharge
*/
public void setCharge(Integer charge) ;
/**
* Clones this IAdductFormula object and its content.
*
* @return The cloned object
*/
public Object clone() throws CloneNotSupportedException ;
/**
* Returns a ChemObjectBuilder for the data classes that extend
* this class.
*
* @return The IChemObjectBuilder matching this IChemObject
*/
public IChemObjectBuilder getBuilder();
}