GaussianShapeFunctions.hpp

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/* 
 * GaussianShapeFunctions.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library 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 of the License, or (at your option) any later version.
 *
 * This library 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 library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP
#define CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP
 
#include "CDPL/Shape/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Math/Matrix.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class AtomContainer;
    }
 
    namespace Pharm
    {
 
        class FeatureContainer;
    }
 
    namespace Shape
    {
 
        class GaussianShape;
        class GaussianShapeFunction;
 
        CDPL_SHAPE_API void generateGaussianShape(const Chem::AtomContainer& atoms, GaussianShape& shape,
                                                  bool append = false, double radius = -1.0, bool inc_h = false, double p = 2.7);
 
        CDPL_SHAPE_API void generateGaussianShape(const Chem::AtomContainer& atoms, GaussianShape& shape, const Chem::Atom3DCoordinatesFunction& coords_func,
                                                  bool append = false, double radius = -1.0, bool inc_h = false, double p = 2.7);
 
        CDPL_SHAPE_API void generateGaussianShape(const Pharm::FeatureContainer& features, GaussianShape& shape,
                                                  bool append = false, double radius = -1.0, bool inc_xv = false, double p = 5.0);
 
        CDPL_SHAPE_API void transform(GaussianShape& shape, const Math::Matrix4D& xform);
 
        CDPL_SHAPE_API unsigned int centerAndAlignPrincipalAxes(GaussianShape& shape, const GaussianShapeFunction& func, Math::Matrix4D& back_xform,
                                                                double mom_eq_thresh = 0.15);
    } // namespace Shape
} // namespace CDPL
 
#endif // CDPL_SHAPE_GAUSSIANSHAPEFUNCTIONS_HPP