- Main Page
- Related Pages
- Classes
- Files

- File List

# Integrator.h

    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) 2008-2012 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 "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     Integrator();
    00057     virtual ~Integrator();
    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 Context;
    00096     friend class ContextImpl;
    00097     ContextImpl* context;
    00098     Context* owner;
    00104     virtual void initialize(ContextImpl& context) = 0;
    00109     virtual void cleanup() {
    00110     };
    00114     virtual std::vector<std::string> getKernelNames() = 0;
    00124     virtual void stateChanged(State::DataType changed) {
    00125     }
    00131     virtual double computeKineticEnergy() = 0;
    00132 private:
    00133     double stepSize, constraintTol;
    00134 };
    00135
    00136 } // namespace OpenMM
    00137
    00138 #endif /*OPENMM_INTEGRATOR_H_*/