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# CMAPTorsionForce.h

    00001 #ifndef OPENMM_CMAPTORSIONFORCE_H_
    00002 #define OPENMM_CMAPTORSIONFORCE_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) 2010 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 <vector>
    00038 #include "internal/windowsExport.h"
    00039
    00040 namespace OpenMM {
    00041
    00055 class OPENMM_EXPORT CMAPTorsionForce : public Force {
    00056 public:
    00060     CMAPTorsionForce();
    00064     int getNumMaps() const {
    00065         return maps.size();
    00066     }
    00070     int getNumTorsions() const {
    00071         return torsions.size();
    00072     }
    00083     int addMap(int size, const std::vector<double>& energy);
    00094     void getMapParameters(int index, int& size, std::vector<double>& energy) const;
    00105     void setMapParameters(int index, int size, const std::vector<double>& energy);
    00120     int addTorsion(int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4);
    00135     void getTorsionParameters(int index, int& map, int& a1, int& a2, int& a3, int& a4, int& b1, int& b2, int& b3, int& b4) const;
    00150     void setTorsionParameters(int index, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4);
    00151 protected:
    00152     ForceImpl* createImpl() const;
    00153 private:
    00154     class MapInfo;
    00155     class CMAPTorsionInfo;
    00156     std::vector<MapInfo> maps;
    00157     std::vector<CMAPTorsionInfo> torsions;
    00158 };
    00159
    00164 class CMAPTorsionForce::MapInfo {
    00165 public:
    00166     int size;
    00167     std::vector<double> energy;
    00168     MapInfo() {
    00169         size = -1;
    00170     }
    00171     MapInfo(int size, const std::vector<double>& energy) :
    00172         size(size), energy(energy) {
    00173     }
    00174 };
    00175
    00180 class CMAPTorsionForce::CMAPTorsionInfo {
    00181 public:
    00182     int map, a1, a2, a3, a4, b1, b2, b3, b4;
    00183     CMAPTorsionInfo() {
    00184         map = a1 = a2 = a3 = a4 = b1 = b2 = b3 = b4 = -1;
    00185     }
    00186     CMAPTorsionInfo(int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4) :
    00187         map(map), a1(a1), a2(a2), a3(a3), a4(a4), b1(b1), b2(b2), b3(b3), b4(b4) {
    00188     }
    00189 };
    00190
    00191 } // namespace OpenMM
    00192
    00193 #endif /*OPENMM_CMAPTORSIONFORCE_H_*/