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# AmoebaPiTorsionForce.h

    00001 #ifndef OPENMM_AMOEBA_PI_TORSION_FORCE_H_
    00002 #define OPENMM_AMOEBA_PI_TORSION_FORCE_H_
    00003
    00004 /* -------------------------------------------------------------------------- *
    00005  *                              OpenMMAmoeba                                  *
    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: Mark Friedrichs, 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 "openmm/Force.h"
    00036 #include "internal/windowsExportAmoeba.h"
    00037 #include <vector>
    00038
    00039 namespace OpenMM {
    00040
    00049 class OPENMM_EXPORT_AMOEBA AmoebaPiTorsionForce : public Force {
    00050
    00051 public:
    00052
    00056     AmoebaPiTorsionForce();
    00057
    00061     int getNumPiTorsions() const {
    00062         return piTorsions.size();
    00063     }
    00064
    00077     int addPiTorsion(int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k);
    00078
    00091     void getPiTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& particle5, int& particle6, double& k) const;
    00092
    00105     void setPiTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k);
    00115     void updateParametersInContext(Context& context);
    00116
    00117 protected:
    00118     ForceImpl* createImpl() const;
    00119 private:
    00120     class PiTorsionInfo;
    00121     std::vector<PiTorsionInfo> piTorsions;
    00122 };
    00123
    00128 class AmoebaPiTorsionForce::PiTorsionInfo {
    00129 public:
    00130     int particle1, particle2, particle3, particle4, particle5, particle6;
    00131     double k;
    00132     PiTorsionInfo() {
    00133         particle1 = particle2  = particle3 = particle4 = particle5 = particle6 = -1;
    00134         k = 0.0;
    00135     }
    00136     PiTorsionInfo(int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) :
    00137         particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), particle5(particle5), particle6(particle6), k(k) {
    00138     }
    00139 };
    00140
    00141 } // namespace OpenMM
    00142
    00143 #endif /*OPENMM_AMOEBA_PI_TORSION_FORCE_H_*/