/*
* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2006-2007 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.reaction;
import java.util.List;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IMoleculeSet;
import org.openscience.cdk.interfaces.IReactionSet;
import org.openscience.cdk.reaction.type.parameters.IParameterReact;
/**
* Classes that implement this interface are Reactions types.
*
* @author Miguel Rojas
* @cdk.module reaction
* @cdk.githash
*/
public interface IReactionProcess {
/**
* Returns a <code>Map</code> which specifies which reaction
* is implemented by this class.
*
* These fields are used in the map:
* <ul>
* <li>Specification-Reference: refers to an entry in a unique dictionary or web page
* <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 reaction specification
*/
public ReactionSpecification getSpecification();
/**
* Sets the parameters for this reaction.
*
* Must be done before calling
* calculate as the parameters influence the calculation outcome.
*
* @param params A List of Objects containing the parameters for this reaction.
* The key must be included into the Dictionary reacton-processes
* @throws CDKException if invalid number of type of parameters are passed to it
*
* @see #getParameterList
*/
public void setParameterList(List<IParameterReact> params) throws CDKException;
/**
* Returns the current parameter values.
*
* @return A List of Object containing the name and the type of the parameter
* @see #setParameterList
* */
public List<IParameterReact> getParameterList();
/**
* Initiates the process for the given Reaction.
*
* Optionally, parameters may be set which can affect the course of the process.
*
* @param reactants An {@link IMoleculeSet} for which this process should be initiate.
* @param agents An {@link IMoleculeSet} for which this process should be initiate.
*
* @throws CDKException if an error occurs during the reaction process.
* See documentation for individual reaction processes
*/
public IReactionSet initiate(IMoleculeSet reactants, IMoleculeSet agents) throws CDKException;
/**
* Return the IParameterReact if it exists given the class.
*
* @param paramClass The class
* @return The IParameterReact
*/
public IParameterReact getParameterClass(Class<?> paramClass);
}