org.openscience.cdk.reaction.IReactionProcess Maven / Gradle / Ivy

Go to download
Show more of this group Show more artifacts with this name
Show all versions of cdk-reaction Show documentation
There is a newer version: 2.9
/* Copyright (C) 2006-2007  Miguel Rojas 
 *
 *  Contact: [email protected]
 *
 *  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 org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainerSet;
import org.openscience.cdk.interfaces.IReactionSet;
import org.openscience.cdk.reaction.type.parameters.IParameterReact;

import java.util.List;

/**
 * Classes that implement this interface are Reactions types.
 *
 * @author      Miguel Rojas
 * @cdk.module  reaction
 * @cdk.githash
 */
public interface IReactionProcess {

    /**
     * Returns a Map which specifies which reaction
     * is implemented by this class.
     *
     * These fields are used in the map:
     * 
     * Specification-Reference: refers to an entry in a unique dictionary or web page
     * 
Implementation-Title: anything
     * 
Implementation-Identifier: a unique identifier for this version of
     *  this class
     * 
Implementation-Vendor: CDK, JOELib, or anything else
     * 
     *
     * @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 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 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 IAtomContainerSet} for which this process should be initiate.
     * @param agents      An {@link IAtomContainerSet} for which this process should be initiate.
     * @return the set of reactions.
     * @throws CDKException if an error occurs during the reaction process. See documentation for individual reaction processes
     */
    public IReactionSet initiate(IAtomContainerSet reactants, IAtomContainerSet agents) throws CDKException;

    /**
     * Return the IParameterReact if it exists given the class.
     *
     * @param paramClass The class
     * @return           The IParameterReact
     */
    public IParameterReact getParameterClass(Class paramClass);

}