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# AmoebaMultipoleForceImpl.h

    00001 #ifndef OPENMM_AMOEBA_MULTIPOLE_FORCE_IMPL_H_
    00002 #define OPENMM_AMOEBA_MULTIPOLE_FORCE_IMPL_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 Stanford University and the Authors.           *
    00013  * Authors:                                                                   *
    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/internal/ForceImpl.h"
    00036 #include "openmm/AmoebaMultipoleForce.h"
    00037 #include "openmm/Kernel.h"
    00038 #include "openmm/Vec3.h"
    00039 #include <utility>
    00040 #include <string>
    00041
    00042 namespace OpenMM {
    00043
    00048 class OPENMM_EXPORT_AMOEBA AmoebaMultipoleForceImpl : public ForceImpl {
    00049 public:
    00050     AmoebaMultipoleForceImpl(const AmoebaMultipoleForce& owner);
    00051     ~AmoebaMultipoleForceImpl();
    00052     void initialize(ContextImpl& context);
    00053     const AmoebaMultipoleForce& getOwner() const {
    00054         return owner;
    00055     }
    00056     void updateContextState(ContextImpl& context) {
    00057         // This force field doesn't update the state directly.
    00058     }
    00059     double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
    00060     std::map<std::string, double> getDefaultParameters() {
    00061         return std::map<std::string, double>(); // This force field doesn't define any parameters.
    00062     }
    00063     std::vector<std::string> getKernelNames();
    00064
    00073     static void getCovalentRange( const AmoebaMultipoleForce& force, int index,
    00074                                   const std::vector< AmoebaMultipoleForce::CovalentType>& lists,
    00075                                   int* minCovalentIndex, int* maxCovalentIndex );
    00076
    00083     static void getCovalentDegree( const AmoebaMultipoleForce& force, std::vector<int>& covalentDegree );
    00084
    00085     void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
    00086
    00087     void getElectrostaticPotential( ContextImpl& context, const std::vector< Vec3 >& inputGrid,
    00088                                     std::vector< double >& outputElectrostaticPotential );
    00089
    00090     void getSystemMultipoleMoments( ContextImpl& context, std::vector< double >& outputMultipoleMoments );
    00091     void updateParametersInContext(ContextImpl& context);
    00092
    00093
    00094 private:
    00095     const AmoebaMultipoleForce& owner;
    00096     Kernel kernel;
    00097
    00098     static int CovalentDegrees[AmoebaMultipoleForce::CovalentEnd];
    00099     static bool initializedCovalentDegrees;
    00100     static const int* getCovalentDegrees( void );
    00101 };
    00102
    00103 } // namespace OpenMM
    00104
    00105 #endif /*OPENMM_AMOEBA_MULTIPOLE_FORCE_IMPL_H_*/