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# LangevinIntegrator.h

    00001 #ifndef OPENMM_LANGEVININTEGRATOR_H_
    00002 #define OPENMM_LANGEVININTEGRATOR_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: 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 "Integrator.h"
    00036 #include "openmm/Kernel.h"
    00037 #include "internal/windowsExport.h"
    00038
    00039 namespace OpenMM {
    00040
    00045 class OPENMM_EXPORT LangevinIntegrator : public Integrator {
    00046 public:
    00054     LangevinIntegrator(double temperature, double frictionCoeff, double stepSize);
    00060     double getTemperature() const {
    00061         return temperature;
    00062     }
    00068     void setTemperature(double temp) {
    00069         temperature = temp;
    00070     }
    00077     double getFriction() const {
    00078         return friction;
    00079     }
    00086     void setFriction(double coeff) {
    00087         friction = coeff;
    00088     }
    00092     int getRandomNumberSeed() const {
    00093         return randomNumberSeed;
    00094     }
    00103     void setRandomNumberSeed(int seed) {
    00104         randomNumberSeed = seed;
    00105     }
    00111     void step(int steps);
    00112 protected:
    00118     void initialize(ContextImpl& context);
    00123     void cleanup();
    00127     std::vector<std::string> getKernelNames();
    00131     double computeKineticEnergy();
    00132 private:
    00133     double temperature, friction;
    00134     int randomNumberSeed;
    00135     Kernel kernel;
    00136 };
    00137
    00138 } // namespace OpenMM
    00139
    00140 #endif /*OPENMM_LANGEVININTEGRATOR_H_*/