CMAPTorsionForce.h

#ifndef OPENMM_CMAPTORSIONFORCE_H_
#define OPENMM_CMAPTORSIONFORCE_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) 2010-2015 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 <vector>
#include "internal/windowsExport.h"

namespace OpenMM {

class OPENMM_EXPORT CMAPTorsionForce : public Force {
public:
    CMAPTorsionForce();
    int getNumMaps() const {
        return maps.size();
    }
    int getNumTorsions() const {
        return torsions.size();
    }
    int addMap(int size, const std::vector<double>& energy);
    void getMapParameters(int index, int& size, std::vector<double>& energy) const;
    void setMapParameters(int index, int size, const std::vector<double>& energy);
    int addTorsion(int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4);
    void getTorsionParameters(int index, int& map, int& a1, int& a2, int& a3, int& a4, int& b1, int& b2, int& b3, int& b4) const;
    void setTorsionParameters(int index, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4);
    void updateParametersInContext(Context& context);
    bool usesPeriodicBoundaryConditions() const {
        return false;
    }
protected:
    ForceImpl* createImpl() const;
private:
    class MapInfo;
    class CMAPTorsionInfo;
    std::vector<MapInfo> maps;
    std::vector<CMAPTorsionInfo> torsions;
};

class CMAPTorsionForce::MapInfo {
public:
    int size;
    std::vector<double> energy;
    MapInfo() {
        size = -1;
    }
    MapInfo(int size, const std::vector<double>& energy) :
        size(size), energy(energy) {
    }
};

class CMAPTorsionForce::CMAPTorsionInfo {
public:
    int map, a1, a2, a3, a4, b1, b2, b3, b4;
    CMAPTorsionInfo() {
        map = a1 = a2 = a3 = a4 = b1 = b2 = b3 = b4 = -1;
    }
    CMAPTorsionInfo(int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4) :
        map(map), a1(a1), a2(a2), a3(a3), a4(a4), b1(b1), b2(b2), b3(b3), b4(b4) {
    }
};

} // namespace OpenMM

#endif /*OPENMM_CMAPTORSIONFORCE_H_*/