/* $RCSfile: $
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2006-2007 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.
* 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 whether 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 <ewilligh@uni-koeln.de>
* @cdk.module annotation
* @cdk.githash
**/
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;
}