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# CustomManyParticleForceImpl.h

    00001 #ifndef OPENMM_CUSTOMMANYPARTICLEFORCEIMPL_H_
    00002 #define OPENMM_CUSTOMMANYPARTICLEFORCEIMPL_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) 2008-2014 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 "ForceImpl.h"
    00036 #include "openmm/CustomManyParticleForce.h"
    00037 #include "openmm/Kernel.h"
    00038 #include "lepton/CustomFunction.h"
    00039 #include "lepton/ExpressionTreeNode.h"
    00040 #include "lepton/ParsedExpression.h"
    00041 #include <utility>
    00042 #include <map>
    00043 #include <string>
    00044
    00045 namespace OpenMM {
    00046
    00051 class OPENMM_EXPORT CustomManyParticleForceImpl : public ForceImpl {
    00052 public:
    00053     CustomManyParticleForceImpl(const CustomManyParticleForce& owner);
    00054     ~CustomManyParticleForceImpl();
    00055     void initialize(ContextImpl& context);
    00056     const CustomManyParticleForce& getOwner() const {
    00057         return owner;
    00058     }
    00059     void updateContextState(ContextImpl& context) {
    00060         // This force field doesn't update the state directly.
    00061     }
    00062     double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
    00063     std::map<std::string, double> getDefaultParameters();
    00064     std::vector<std::string> getKernelNames();
    00065     void updateParametersInContext(ContextImpl& context);
    00080     static Lepton::ParsedExpression prepareExpression(const CustomManyParticleForce& force, const std::map<std::string, Lepton::CustomFunction*>& functions, std::map<std::string, std::vector<int> >& distances,
    00081             std::map<std::string, std::vector<int> >& angles, std::map<std::string, std::vector<int> >& dihedrals);
    00096     static void buildFilterArrays(const CustomManyParticleForce& force, int& numTypes, std::vector<int>& particleTypes, std::vector<int>& orderIndex, std::vector<std::vector<int> >& particleOrder);
    00097 private:
    00098     class FunctionPlaceholder;
    00099     static Lepton::ExpressionTreeNode replaceFunctions(const Lepton::ExpressionTreeNode& node, std::map<std::string, int> atoms,
    00100             std::map<std::string, std::vector<int> >& distances, std::map<std::string, std::vector<int> >& angles,
    00101             std::map<std::string, std::vector<int> >& dihedrals);
    00102     static void generatePermutations(std::vector<int>& values, int numFixed, std::vector<std::vector<int> >& result);
    00103     const CustomManyParticleForce& owner;
    00104     Kernel kernel;
    00105 };
    00106
    00107 } // namespace OpenMM
    00108
    00109 #endif /*OPENMM_CUSTOMMANYPARTICLEFORCEIMPL_H_*/