00001 #ifndef OPENMM_INTEGRATOR_H_ 00002 #define OPENMM_INTEGRATOR_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 "State.h" 00036 #include "Vec3.h" 00037 #include <map> 00038 #include <vector> 00039 #include "internal/windowsExport.h" 00040 00041 namespace OpenMM { 00042 00043 class Context; 00044 class ContextImpl; 00045 00054 class OPENMM_EXPORT Integrator { 00055 public: 00056 virtual ~Integrator() { 00057 } 00064 double getStepSize() const { 00065 return stepSize; 00066 } 00073 void setStepSize(double size) { 00074 stepSize = size; 00075 } 00079 double getConstraintTolerance() const { 00080 return constraintTol; 00081 } 00085 void setConstraintTolerance(double tol) { 00086 constraintTol = tol; 00087 } 00093 virtual void step(int steps) = 0; 00094 protected: 00095 friend class ContextImpl; 00101 virtual void initialize(ContextImpl& context) = 0; 00105 virtual std::vector<std::string> getKernelNames() = 0; 00115 virtual void stateChanged(State::DataType changed) { 00116 } 00117 private: 00118 double stepSize, constraintTol; 00119 }; 00120 00121 } // namespace OpenMM 00122 00123 #endif /*OPENMM_INTEGRATOR_H_*/