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# VirtualSite.h

    00001 #ifndef OPENMM_VIRTUALSITE_H_
    00002 #define OPENMM_VIRTUALSITE_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) 2012-2014 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 <openmm/Vec3.h>
    00036 #include "internal/windowsExport.h"
    00037 #include <vector>
    00038
    00039 namespace OpenMM {
    00040
    00048 class OPENMM_EXPORT VirtualSite {
    00049 public:
    00050     virtual ~VirtualSite() {
    00051     }
    00055     int getNumParticles() const;
    00062     int getParticle(int particle) const;
    00063 protected:
    00064     VirtualSite() {
    00065     }
    00066     void setParticles(const std::vector<int>& particleIndices);
    00067 private:
    00068     std::vector<int> particles;
    00069 };
    00070
    00076 class OPENMM_EXPORT TwoParticleAverageSite : public VirtualSite {
    00077 public:
    00087     TwoParticleAverageSite(int particle1, int particle2, double weight1, double weight2);
    00094     double getWeight(int particle) const;
    00095 private:
    00096     double weight1, weight2;
    00097 };
    00098
    00104 class OPENMM_EXPORT ThreeParticleAverageSite : public VirtualSite {
    00105 public:
    00117     ThreeParticleAverageSite(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3);
    00124     double getWeight(int particle) const;
    00125 private:
    00126     double weight1, weight2, weight3;
    00127 };
    00128
    00141 class OPENMM_EXPORT OutOfPlaneSite : public VirtualSite {
    00142 public:
    00153     OutOfPlaneSite(int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross);
    00157     double getWeight12() const;
    00161     double getWeight13() const;
    00165     double getWeightCross() const;
    00166 private:
    00167     double weight12, weight13, weightCross;
    00168 };
    00169
    00195 class OPENMM_EXPORT LocalCoordinatesSite : public VirtualSite {
    00196 public:
    00208     LocalCoordinatesSite(int particle1, int particle2, int particle3, const Vec3& originWeights, const Vec3& xWeights, const Vec3& yWeights, const Vec3& localPosition);
    00212     const Vec3& getOriginWeights() const;
    00216     const Vec3& getXWeights() const;
    00220     const Vec3& getYWeights() const;
    00224     const Vec3& getLocalPosition() const;
    00225 private:
    00226     Vec3 originWeights, xWeights, yWeights, localPosition;
    00227 };
    00228
    00229 } // namespace OpenMM
    00230
    00231 #endif /*OPENMM_VIRTUALSITE_H_*/