/* $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;
import org.openscience.cdk.geometry.CrystalGeometryTools;
import org.openscience.cdk.geometry.GeometryTools;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.tools.features.MoleculeFeaturesTool;
/**
* Utility that helps determine which data features are present.
*
* @author egonw
* @cdk.githash
*
* @see org.openscience.cdk.tools.DataFeatures
*/
public class DataFeaturesTool {
/**
* Determines the features present in the given IMolecule.
*
* @param molecule IMolecule to determine the features off
*
* @return integer representation of the present features
*/
public static int getSupportedDataFeatures(IMolecule molecule) {
int features = DataFeatures.NONE;
if (MoleculeFeaturesTool.hasElementSymbols(molecule))
features = features | DataFeatures.HAS_ATOM_ELEMENT_SYMBOL;
if (GeometryTools.has2DCoordinates(molecule))
features = features | DataFeatures.HAS_2D_COORDINATES;
if (GeometryTools.has3DCoordinates(molecule))
features = features | DataFeatures.HAS_3D_COORDINATES;
if (CrystalGeometryTools.hasCrystalCoordinates(molecule))
features = features | DataFeatures.HAS_FRACTIONAL_CRYSTAL_COORDINATES;
if (MoleculeFeaturesTool.hasFormalCharges(molecule))
features = features | DataFeatures.HAS_ATOM_FORMAL_CHARGES;
if (MoleculeFeaturesTool.hasPartialCharges(molecule))
features = features | DataFeatures.HAS_ATOM_PARTIAL_CHARGES;
if (MoleculeFeaturesTool.hasGraphRepresentation(molecule))
features = features | DataFeatures.HAS_GRAPH_REPRESENTATION;
return features;
}
}