/* $Revision$ $Author$ $Date$
*
* Copyright (C) 2004-2007 Egon Willighagen <egonw@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.qsar;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.qsar.result.IDescriptorResult;
/**
* Classes that implement this interface are QSAR descriptor calculators.
* The architecture provides a few subinterfaces such as the
* <code>IMolecularDescriptor</code>, <code>IAtomicDescriptor</code> and
* <code>IBondDescriptor</code>.
*
* <p><b>Calculated results</b><br />
* The results calculated by the descriptor can have various types, which
* extend the IDescriptorResult, and is embedded in a
* <code>DescriptorValue</code>. Currently, there are five result types:
* <ul>
* <li>BooleanResultType</li>
* <li>DoubleResultType</li>
* <li>IntegerResultType</li>
* <li>DoubleArrayResultType</li>
* <li>IntegerArrayResultType</li>
* </ul>
* But the DescriptorValue will hold an actual value using one of the
* following five classes:
* <ul>
* <li>BooleanResult</li>
* <li>DoubleResult</li>
* <li>IntegerResult</li>
* <li>DoubleArrayResult</li>
* <li>IntegerArrayResult</li>
* </ul>
*
* <p>The length of the first of these three result types is fixed at
* 1. However, the length of the array result types varies, depending
* on the used descriptor parameters. The length must not depend on the
* IAtomContainer, but only on the parameters.
*
* <p><b>Parameters</b><br />
* A descriptor may have parameters that specify how the descriptor
* is calculated, or to what level of detail. For example, the atom
* count descriptor may calculate counts for all elements, or just
* the specified element. As an effect, the DescriptorValue results
* may vary in length too.
*
* <p>Each descriptor <b>must</b> provide default parameters, which
* allow descriptors to be calculated without having to set parameter
* values.
*
* <p>To interactively query which parameters are available, one can
* use the methods <code>getParameterNames()</code> to see how many
* and which parameters are available. To determine what object is
* used to set the parameter, the method <code>getParameterType(String)</code>
* is used, where the parameter name is used as identifier.
*
* <p>The default values are retrieved using the <code>getParameters()</code>
* method of a freshly instantiated <code>IDescriptor</code>. After use
* of <code>setParameters()</code>, the current parameter values are
* returned.
*
* @cdk.module qsar
* @cdk.githash
*
* @see DescriptorValue
* @see IDescriptorResult
*/
public interface IDescriptor {
/**
* Returns a <code>Map</code> which specifies which descriptor
* is implemented by this class.
*
* These fields are used in the map:
* <ul>
* <li>Specification-Reference: refers to an entry in a unique dictionary
* <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 descriptor specification
*/
public DescriptorSpecification getSpecification();
/**
* Returns the names of the parameters for this descriptor. The method
* returns null or a zero-length Object[] array if the descriptor
* does not have any parameters.
*
* @return An array of String containing the names of the parameters
* that this descriptor can accept.
*/
public String[] getParameterNames();
/**
* Returns a class matching that of the parameter with the given name. May
* only return null for when 'name' does not match any parameters returned
* by the getParameters() method.
*
* @param name The name of the parameter whose type is requested
* @return An Object of the class corresponding to the parameter with the supplied name
*/
public Object getParameterType(String name);
/**
* Sets the parameters for this descriptor.
*
* Must be done before calling
* calculate as the parameters influence the calculation outcome.
*
* @param params An array of Object containing the parameters for this descriptor
* @throws CDKException if invalid number of type of parameters are passed to it
* @see #getParameters
*/
public void setParameters(Object[] params) throws CDKException;
/**
* Returns the current parameter values. If not parameters have been set,
* it must return the default parameters. The method returns null or a
* zero-length Object[] array if the descriptor does not have any
* parameters.
*
* @return An array of Object containing the parameter default values
* @see #setParameters
* */
public Object[] getParameters();
/**
* Returns an array of names for each descriptor value calculated.
* <p/>
* Many descriptors return multiple values. In general it is useful for the
* descriptor to indicate the names for each value.
* <p/>
* In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix
* and 1, 2, ..., N are the indices. On the other hand it is also possible to return
* other arbitrary names, which should be documented in the Javadocs for the decsriptor
* (e.g., the CPSA descriptor).
* <p/>
* Note that by default if a descriptor returns a single value
* (such as {@link org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor}
* the return array will have a single element
* <p/>
*
*
* @return An array of descriptor names, equal
* in length to the number of descriptor calculated..
*/
public String[] getDescriptorNames();
}
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