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 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); 00122 std::vector<std::string> getKernelNames(); 00123 private: 00124 double temperature, friction; 00125 int randomNumberSeed; 00126 ContextImpl* context; 00127 Context* owner; 00128 Kernel kernel; 00129 }; 00130 00131 } // namespace OpenMM 00132 00133 #endif /*OPENMM_LANGEVININTEGRATOR_H_*/