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* $Date: 2006-03-29 10:27:08 +0200 (Wed, 29 Mar 2006) $
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* Copyright (C) 2006-2007 Miguel Rojas <miguel.rojas@uni-koeln.de>
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* Contact: cdk-devel@lists.sourceforge.net
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public License
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* as published by the Free Software Foundation; either version 2.1
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* of the License, or (at your option) any later version.
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU Lesser General Public License for more details.
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* You should have received a copy of the GNU Lesser General Public License
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* along with this program; if not, write to the Free Software
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* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
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package org.openscience.cdk.reaction;
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import org.openscience.cdk.exception.CDKException;
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import org.openscience.cdk.interfaces.IMoleculeSet;
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import org.openscience.cdk.interfaces.IReactionSet;
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* Classes that implement this interface are Reactions types.
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* @author Miguel Rojas
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* @cdk.module reaction
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public interface IReactionProcess {
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* Returns a <code>Map</code> which specifies which reaction
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* is implemented by this class.
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* These fields are used in the map:
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* <li>Specification-Reference: refers to an entry in a unique dictionary or web page
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* <li>Implementation-Title: anything
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* <li>Implementation-Identifier: a unique identifier for this version of
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* <li>Implementation-Vendor: CDK, JOELib, or anything else
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* @return An object containing the reaction specification
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public ReactionSpecification getSpecification();
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* Returns the names of the parameters for this reaction.
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* @return An array of String containing the names of the paraneters
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* that this reaction can accept
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public String[] getParameterNames();
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* Returns a class matching that of the parameter with the given name.
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* @param name The name of the parameter whose type is requested
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* @return An Object of the class corresponding to the parameter with the supplied name
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public Object getParameterType(String name);
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* Sets the parameters for this reaction.
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* Must be done before calling
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* calculate as the parameters influence the calculation outcome.
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* @param params An array of Object containing the parameters for this reaction
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* @throws CDKException if invalid number of type of parameters are passed to it
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public void setParameters(Object[] params) throws CDKException;
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* Returns the current parameter values.
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* @return An array of Object containing the parameter values
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public Object[] getParameters();
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* Initiates the process for the given Reaction.
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* Optionally, parameters may be set which can affect the course of the process.
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* @param reactants An {@link IMoleculeSet} for which this process should be initiate.
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* @param agents An {@link IMoleculeSet} for which this process should be initiate.
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* @throws CDKException if an error occurs during the reaction process.
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* See documentation for individual reaction processes
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public IReactionSet initiate(IMoleculeSet reactants, IMoleculeSet agents) throws CDKException;