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# VariableLangevinIntegrator.h

    00001 #ifndef OPENMM_VARIABLELANGEVININTEGRATOR_H_
    00002 #define OPENMM_VARIABLELANGEVININTEGRATOR_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
    00055 class OPENMM_EXPORT VariableLangevinIntegrator : public Integrator {
    00056 public:
    00064     VariableLangevinIntegrator(double temperature, double frictionCoeff, double errorTol);
    00070     double getTemperature() const {
    00071         return temperature;
    00072     }
    00078     void setTemperature(double temp) {
    00079         temperature = temp;
    00080     }
    00087     double getFriction() const {
    00088         return friction;
    00089     }
    00096     void setFriction(double coeff) {
    00097         friction = coeff;
    00098     }
    00102     double getErrorTolerance() const {
    00103         return errorTol;
    00104     }
    00108     void setErrorTolerance(double tol) {
    00109         errorTol = tol;
    00110     }
    00114     int getRandomNumberSeed() const {
    00115         return randomNumberSeed;
    00116     }
    00125     void setRandomNumberSeed(int seed) {
    00126         randomNumberSeed = seed;
    00127     }
    00133     void step(int steps);
    00142     void stepTo(double time);
    00143 protected:
    00149     void initialize(ContextImpl& context);
    00154     void cleanup();
    00158     std::vector<std::string> getKernelNames();
    00162     double computeKineticEnergy();
    00163 private:
    00164     double temperature, friction, errorTol;
    00165     int randomNumberSeed;
    00166     Kernel kernel;
    00167 };
    00168
    00169 } // namespace OpenMM
    00170
    00171 #endif /*OPENMM_VARIABLELANGEVININTEGRATOR_H_*/