VirtualSite.h

#ifndef OPENMM_VIRTUALSITE_H_
#define OPENMM_VIRTUALSITE_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) 2012-2014 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 <openmm/Vec3.h>
#include "internal/windowsExport.h"
#include <vector>

namespace OpenMM {

class OPENMM_EXPORT VirtualSite {
public:
    virtual ~VirtualSite() {
    }
    int getNumParticles() const;
    int getParticle(int particle) const;
protected:
    VirtualSite() {
    }
    void setParticles(const std::vector<int>& particleIndices);
private:
    std::vector<int> particles;
};

class OPENMM_EXPORT TwoParticleAverageSite : public VirtualSite {
public:
    TwoParticleAverageSite(int particle1, int particle2, double weight1, double weight2);
    double getWeight(int particle) const;
private:
    double weight1, weight2;
};

class OPENMM_EXPORT ThreeParticleAverageSite : public VirtualSite {
public:
    ThreeParticleAverageSite(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3);
    double getWeight(int particle) const;
private:
    double weight1, weight2, weight3;
};

class OPENMM_EXPORT OutOfPlaneSite : public VirtualSite {
public:
    OutOfPlaneSite(int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross);
    double getWeight12() const;
    double getWeight13() const;
    double getWeightCross() const;
private:
    double weight12, weight13, weightCross;
};

class OPENMM_EXPORT LocalCoordinatesSite : public VirtualSite {
public:
    LocalCoordinatesSite(int particle1, int particle2, int particle3, const Vec3& originWeights, const Vec3& xWeights, const Vec3& yWeights, const Vec3& localPosition);
    const Vec3& getOriginWeights() const;
    const Vec3& getXWeights() const;
    const Vec3& getYWeights() const;
    const Vec3& getLocalPosition() const;
private:
    Vec3 originWeights, xWeights, yWeights, localPosition;
};

} // namespace OpenMM

#endif /*OPENMM_VIRTUALSITE_H_*/