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# DrudeForce.h

    00001 #ifndef OPENMM_DRUDEFORCE_H_
    00002 #define OPENMM_DRUDEFORCE_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) 2013 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/Context.h"
    00036 #include "openmm/Force.h"
    00037 #include <vector>
    00038 #include "internal/windowsExportDrude.h"
    00039
    00040 namespace OpenMM {
    00041
    00055 class OPENMM_EXPORT_DRUDE DrudeForce : public Force {
    00056 public:
    00060     DrudeForce();
    00064     int getNumParticles() const {
    00065         return particles.size();
    00066     }
    00070     int getNumScreenedPairs() const {
    00071         return screenedPairs.size();
    00072     }
    00090     int addParticle(int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34);
    00108     void getParticleParameters(int index, int& particle, int& particle1, int& particle2, int& particle3, int& particle4, double& charge, double& polarizability, double& aniso12, double& aniso34) const;
    00126     void setParticleParameters(int index, int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34);
    00135     int addScreenedPair(int particle1, int particle2, double thole);
    00144     void getScreenedPairParameters(int index, int& particle1, int& particle2, double& thole) const;
    00153     void setScreenedPairParameters(int index, int particle1, int particle2, double thole);
    00164     void updateParametersInContext(Context& context);
    00165 protected:
    00166     ForceImpl* createImpl() const;
    00167 private:
    00168     class ParticleInfo;
    00169     class ScreenedPairInfo;
    00170     std::vector<ParticleInfo> particles;
    00171     std::vector<ScreenedPairInfo> screenedPairs;
    00172 };
    00173
    00178 class DrudeForce::ParticleInfo {
    00179 public:
    00180     int particle, particle1, particle2, particle3, particle4;
    00181     double charge, polarizability, aniso12, aniso34;
    00182     ParticleInfo() {
    00183         particle = particle1 = particle2 = particle3 = particle4 = -1;
    00184         charge = polarizability = aniso12 = aniso34 = 0.0;
    00185     }
    00186     ParticleInfo(int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34) :
    00187         particle(particle), particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), charge(charge), polarizability(polarizability), aniso12(aniso12), aniso34(aniso34) {
    00188     }
    00189 };
    00190
    00195 class DrudeForce::ScreenedPairInfo {
    00196 public:
    00197     int particle1, particle2;
    00198     double thole;
    00199     ScreenedPairInfo() {
    00200         particle1 = particle2 = -1;
    00201         thole = 0.0;
    00202     }
    00203     ScreenedPairInfo(int particle1, int particle2, double thole) :
    00204         particle1(particle1), particle2(particle2), thole(thole) {
    00205     }
    00206 };
    00207
    00208 } // namespace OpenMM
    00209
    00210 #endif /*OPENMM_DRUDEFORCE_H_*/