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# RBTorsionForce.h

    00001 #ifndef OPENMM_RBTORSIONFORCE_H_
    00002 #define OPENMM_RBTORSIONFORCE_H_
    00003
    00004 /* -------------------------------------------------------------------------- *
    00005  *                                   OpenMM                                   *
    00006  * -------------------------------------------------------------------------- *
    00007  * This is part of the OpenMM molecular simulation toolkit originating from   *
    00008  * Simbios, the NIH National Center for Physics-Based Simulation of           *
    00009  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
    00010  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
    00011  *                                                                            *
    00012  * Portions copyright (c) 2008-2012 Stanford University and the Authors.      *
    00013  * Authors: Peter Eastman                                                     *
    00014  * Contributors:                                                              *
    00015  *                                                                            *
    00016  * Permission is hereby granted, free of charge, to any person obtaining a    *
    00017  * copy of this software and associated documentation files (the "Software"), *
    00018  * to deal in the Software without restriction, including without limitation  *
    00019  * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
    00020  * and/or sell copies of the Software, and to permit persons to whom the      *
    00021  * Software is furnished to do so, subject to the following conditions:       *
    00022  *                                                                            *
    00023  * The above copyright notice and this permission notice shall be included in *
    00024  * all copies or substantial portions of the Software.                        *
    00025  *                                                                            *
    00026  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
    00027  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
    00028  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
    00029  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
    00030  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
    00031  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
    00032  * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
    00033  * -------------------------------------------------------------------------- */
    00034
    00035 #include "Force.h"
    00036 #include "Vec3.h"
    00037 #include <map>
    00038 #include <vector>
    00039 #include "internal/windowsExport.h"
    00040
    00041 namespace OpenMM {
    00042
    00050 class OPENMM_EXPORT RBTorsionForce : public Force {
    00051 public:
    00055     RBTorsionForce();
    00059     int getNumTorsions() const {
    00060         return rbTorsions.size();
    00061     }
    00077     int addTorsion(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5);
    00093     void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& c0, double& c1, double& c2, double& c3, double& c4, double& c5) const;
    00109     void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5);
    00119     void updateParametersInContext(Context& context);
    00120 protected:
    00121     ForceImpl* createImpl() const;
    00122 private:
    00123     class RBTorsionInfo;
    00124     std::vector<RBTorsionInfo> rbTorsions;
    00125 };
    00126
    00131 class RBTorsionForce::RBTorsionInfo {
    00132 public:
    00133     int particle1, particle2, particle3, particle4;
    00134     double c[6];
    00135     RBTorsionInfo() {
    00136         particle1 = particle2 = particle3 = particle4 = -1;
    00137         c[0] = c[1] = c[2] = c[3] = c[4] = c[5] = 0.0;
    00138     }
    00139     RBTorsionInfo(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) :
    00140             particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4) {
    00141         c[0] = c0;
    00142         c[1] = c1;
    00143         c[2] = c2;
    00144         c[3] = c3;
    00145         c[4] = c4;
    00146         c[5] = c5;
    00147     }
    00148 };
    00149
    00150 } // namespace OpenMM
    00151
    00152 #endif /*OPENMM_RBTORSIONFORCE_H_*/