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# AmoebaGeneralizedKirkwoodForce.h

    00001 #ifndef AMOEBA_OPENMM_GK_FORCE_FIELD_H_
    00002 #define AMOEBA_OPENMM_GK_FORCE_FIELD_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: 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
    00052 class OPENMM_EXPORT_AMOEBA AmoebaGeneralizedKirkwoodForce : public Force {
    00053
    00054 public:
    00055
    00056     /*
    00057      * Create an AmoebaGeneralizedKirkwoodForce.
    00058      */
    00059     AmoebaGeneralizedKirkwoodForce();
    00060
    00064     int getNumParticles() const {
    00065         return particles.size();
    00066     }
    00067
    00077     int addParticle(double charge, double radius, double scalingFactor);
    00078
    00087     void getParticleParameters(int index, double& charge, double& radius, double& scalingFactor) const;
    00088
    00097     void setParticleParameters(int index, double charge, double radius, double scalingFactor);
    00098
    00102     double getSolventDielectric() const {
    00103         return solventDielectric;
    00104     }
    00105
    00109     void setSolventDielectric(double dielectric) {
    00110         solventDielectric = dielectric;
    00111     }
    00112
    00116     double getSoluteDielectric() const {
    00117         return soluteDielectric;
    00118     }
    00119
    00123     void setSoluteDielectric(double dielectric) {
    00124         soluteDielectric = dielectric;
    00125     }
    00126
    00130     int getIncludeCavityTerm( ) const;
    00131
    00135     void setIncludeCavityTerm(int includeCavityTerm);
    00136
    00140     double getProbeRadius() const;
    00141
    00145     void setProbeRadius(double probeRadius);
    00146
    00150     double getSurfaceAreaFactor() const;
    00151
    00155     void setSurfaceAreaFactor( double surfaceAreaFactor );
    00165     void updateParametersInContext(Context& context);
    00166
    00167 protected:
    00168     ForceImpl* createImpl() const;
    00169 private:
    00170     class ParticleInfo;
    00171     int includeCavityTerm;
    00172     double solventDielectric, soluteDielectric, dielectricOffset,
    00173            probeRadius, surfaceAreaFactor;
    00174     std::vector<ParticleInfo> particles;
    00175 };
    00176
    00181 class AmoebaGeneralizedKirkwoodForce::ParticleInfo {
    00182 public:
    00183     double charge, radius, scalingFactor;
    00184     ParticleInfo() {
    00185         charge = radius = scalingFactor = 0.0;
    00186     }
    00187     ParticleInfo(double charge, double radius, double scalingFactor) :
    00188         charge(charge), radius(radius), scalingFactor(scalingFactor) {
    00189     }
    00190 };
    00191
    00192 } // namespace OpenMM
    00193
    00194 #endif /*AMOEBA_OPENMM_GK_FORCE_FIELD_H_*/