HarmonicAngleForce.h

#ifndef OPENMM_HARMONICANGLEFORCE_H_
#define OPENMM_HARMONICANGLEFORCE_H_

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
 * -------------------------------------------------------------------------- *
 * This is part of the OpenMM molecular simulation toolkit originating from   *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
 * Biological Structures at Stanford, funded under the NIH Roadmap for        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
 *                                                                            *
 * Portions copyright (c) 2008 Stanford University and the Authors.           *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
 *                                                                            *
 * Permission is hereby granted, free of charge, to any person obtaining a    *
 * copy of this software and associated documentation files (the "Software"), *
 * to deal in the Software without restriction, including without limitation  *
 * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
 * and/or sell copies of the Software, and to permit persons to whom the      *
 * Software is furnished to do so, subject to the following conditions:       *
 *                                                                            *
 * The above copyright notice and this permission notice shall be included in *
 * all copies or substantial portions of the Software.                        *
 *                                                                            *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
 * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
 * -------------------------------------------------------------------------- */

#include "Force.h"
#include "Vec3.h"
#include <map>
#include <vector>
#include "internal/windowsExport.h"

namespace OpenMM {

/**
 * This class implements an interaction between groups of three atoms that varies harmonically with the angle
 * between them.  When creating a HarmonicAngleForce, you specify the number of angle as an argument to the
 * constructor, then loop over them and call setAngleParameters() to set the force field parameters for each one.
 */

class OPENMM_EXPORT HarmonicAngleForce : public Force {
public:
    /**
     * Create a HarmonicAngleForce.
     * 
     * @param numAngles           the number of harmonic bond angle terms in the potential function
     */
    HarmonicAngleForce(int numAngles);
    /**
     * Get the number of harmonic bond angle terms in the potential function
     */
    int getNumAngles() const {
        return angles.size();
    }
    /**
     * Get the force field parameters for an angle term.
     * 
     * @param index     the index of the angle for which to get parameters
     * @param atom1     the index of the first atom forming the angle
     * @param atom2     the index of the second atom forming the angle
     * @param atom3     the index of the third atom forming the angle
     * @param length    the equilibrium angle, measured in radians
     * @param k         the harmonic force constant for the angle
     */
    void getAngleParameters(int index, int& atom1, int& atom2, int& atom3, double& angle, double& k) const;
    /**
     * Set the force field parameters for an angle term.
     * 
     * @param index     the index of the angle for which to set parameters
     * @param atom1     the index of the first atom forming the angle
     * @param atom2     the index of the second atom forming the angle
     * @param atom3     the index of the third atom forming the angle
     * @param length    the equilibrium angle, measured in radians
     * @param k         the harmonic force constant for the angle
     */
    void setAngleParameters(int index, int atom1, int atom2, int atom3, double angle, double k);
protected:
    ForceImpl* createImpl();
private:
    class AngleInfo;

// Retarded visual studio compiler complains about being unable to 
// export private stl class members.
// This stanza explains that it should temporarily shut up.
#if defined(_MSC_VER)
#pragma warning(push)
#pragma warning(disable:4251)
#endif
    std::vector<AngleInfo> angles;
#if defined(_MSC_VER)
#pragma warning(pop)
#endif

};

class HarmonicAngleForce::AngleInfo {
public:
    int atom1, atom2, atom3;
    double angle, k;
    AngleInfo() {
        atom1 = atom2 = atom3 = -1;
        angle = k = 0.0;
    }
};

} // namespace OpenMM

#endif /*OPENMM_HARMONICANGLEFORCE_H_*/