datafeatures.java

化学图形处理软件

/* $RCSfile: $
 * $Author: egonw $
 * $Date: 2006-05-09 21:32:32 +0200 (Tue, 09 May 2006) $  
 * $Revision: 6204 $
 *
 * Copyright (C) 2006-2007  Egon Willighagen <[e-mail]>
 *
 * Contact: [e-mail]
 *
 * 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.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 *
 * 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.tools;

/**
 * Class with constants for possible data features defined in the
 * a Data Feature Ontology. Actual integers are random
 * and should <b>not</b> be used directly.
 * 
 * <p>To test wether a IChemFormat supports a certain feature, the
 * following code can be used:
 * <pre>
 * int features = new XYZFormat().getSupportedDataFeatures();
 * boolean has3DCoords = (features & HAS_3D_COORDINATES) == HAS_3D_COORDINATES;
 * </pre>
 * 
 * <p>This list of constants matches the latest <a href="http://qsar.sourceforge.net/ontologies/data-features/index.xhtml"
 * >Blue Obelisk Data Features Ontology</a>.
 * 
 * @author     Egon Willighagen <[e-mail]>
 * @cdk.module core
 **/
public class DataFeatures {

    public final static int NONE = 0;
    
    // The int allows for up to 750 different properties. Should
    // be enough for now.
    
    // COORDINATE SYSTEMS

    /** @cdk.dictref bodf:coordinates2D */
    public final static int HAS_2D_COORDINATES = 1<<0;
    /** @cdk.dictref bodf:coordinates3D */
    public final static int HAS_3D_COORDINATES = 1<<1;
    /** @cdk.dictref bodf:fractionalUnitCellCoordinatesCoordinates */
    public final static int HAS_FRACTIONAL_CRYSTAL_COORDINATES = 1<<2;
    
    // ATOMIC FEATURES
    //                      HAS_ATOMS ??

    /** @cdk.dictref bodf:hasAtomElementSymbol */
    public final static int HAS_ATOM_ELEMENT_SYMBOL = 1<<3;
    /** @cdk.dictref bodf:partialAtomicCharges */
    public final static int HAS_ATOM_PARTIAL_CHARGES = 1<<4;
    /** @cdk.dictref bodf:formalAtomicCharges */
    public final static int HAS_ATOM_FORMAL_CHARGES = 1<<5;
    /** FIXME: NOT YET IN BODF !!! **/
    public final static int HAS_ATOM_HYBRIDIZATIONS = 1<<6;
    /** @cdk.dictref bodf:massNumbers */
    public final static int HAS_ATOM_MASS_NUMBERS = 1<<7;
    /** @cdk.dictref bodf:isotopeNumbers */
    public final static int HAS_ATOM_ISOTOPE_NUMBERS = 1<<8;
    
    // GRAPH FEATURES
    
    /** @cdk.dictref bodf:graphRepresentation */
    public final static int HAS_GRAPH_REPRESENTATION = 1<<9;
    /** @cdk.dictref bodf:dietzRepresentation */
    public final static int HAS_DIETZ_REPRESENTATION = 1<<10;
    
    // MODEL FEATURES
    
    /** FIXME: NOT YET IN BODF !!! **/
    public final static int HAS_UNITCELL_PARAMETERS = 1<<11;
    /** FIXME: NOT YET IN BODF !!! **/
        public final static int HAS_REACTIONS = 1<<12;
	
}