HBondingInteractionConstraint.hpp

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/* 
 * HBondingInteractionConstraint.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_PHARM_HBONDINGINTERACTIONCONSTRAINT_HPP
#define CDPL_PHARM_HBONDINGINTERACTIONCONSTRAINT_HPP
 
#include "CDPL/Pharm/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace Pharm
    {
 
        class Feature;
 
        class CDPL_PHARM_API HBondingInteractionConstraint
        {
 
          public:
            static constexpr double DEF_MIN_HB_LENGTH = 1.2;
            static constexpr double DEF_MAX_HB_LENGTH = 2.8;
            static constexpr double DEF_MIN_AHD_ANGLE = 130.0;
            static constexpr double DEF_MAX_ACC_ANGLE = 85.0;
 
            HBondingInteractionConstraint(bool don_acc, double min_len = DEF_MIN_HB_LENGTH, double max_len = DEF_MAX_HB_LENGTH,
                                          double min_ahd_ang = DEF_MIN_AHD_ANGLE, double max_acc_ang = DEF_MAX_ACC_ANGLE):
                donAccOrder(don_acc),
                minLength(min_len), maxLength(max_len), minAHDAngle(min_ahd_ang), maxAccAngle(max_acc_ang) {}
 
            double getMinLength() const;
 
            double getMaxLength() const;
 
            double getMinAHDAngle() const;
 
            double getMaxAcceptorAngle() const;
 
            bool operator()(const Feature& ftr1, const Feature& ftr2) const;
 
          private:
            bool   donAccOrder;
            double minLength;
            double maxLength;
            double minAHDAngle;
            double maxAccAngle;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_HBONDINGINTERACTIONCONSTRAINT_HPP