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BrownianIntegrator.h
1 #ifndef OPENMM_BROWNIANINTEGRATOR_H_
2 #define OPENMM_BROWNIANINTEGRATOR_H_
3 
4 /* -------------------------------------------------------------------------- *
5  * OpenMM *
6  * -------------------------------------------------------------------------- *
7  * This is part of the OpenMM molecular simulation toolkit originating from *
8  * Simbios, the NIH National Center for Physics-Based Simulation of *
9  * Biological Structures at Stanford, funded under the NIH Roadmap for *
10  * Medical Research, grant U54 GM072970. See https://simtk.org. *
11  * *
12  * Portions copyright (c) 2008-2012 Stanford University and the Authors. *
13  * Authors: Peter Eastman *
14  * Contributors: *
15  * *
16  * Permission is hereby granted, free of charge, to any person obtaining a *
17  * copy of this software and associated documentation files (the "Software"), *
18  * to deal in the Software without restriction, including without limitation *
19  * the rights to use, copy, modify, merge, publish, distribute, sublicense, *
20  * and/or sell copies of the Software, and to permit persons to whom the *
21  * Software is furnished to do so, subject to the following conditions: *
22  * *
23  * The above copyright notice and this permission notice shall be included in *
24  * all copies or substantial portions of the Software. *
25  * *
26  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
27  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
28  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
29  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
30  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
31  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
32  * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33  * -------------------------------------------------------------------------- */
34 
35 #include "Integrator.h"
36 #include "openmm/Kernel.h"
37 #include "internal/windowsExport.h"
38 
39 namespace OpenMM {
40 
45 class OPENMM_EXPORT BrownianIntegrator : public Integrator {
46 public:
54  BrownianIntegrator(double temperature, double frictionCoeff, double stepSize);
60  double getTemperature() const {
61  return temperature;
62  }
68  void setTemperature(double temp) {
69  temperature = temp;
70  }
77  double getFriction() const {
78  return friction;
79  }
86  void setFriction(double coeff) {
87  friction = coeff;
88  }
92  int getRandomNumberSeed() const {
93  return randomNumberSeed;
94  }
107  void setRandomNumberSeed(int seed) {
108  randomNumberSeed = seed;
109  }
115  void step(int steps);
116 protected:
122  void initialize(ContextImpl& context);
127  void cleanup();
131  std::vector<std::string> getKernelNames();
135  double computeKineticEnergy();
136 private:
137  double temperature, friction;
138  int randomNumberSeed;
139  Kernel kernel;
140 };
141 
142 } // namespace OpenMM
143 
144 #endif /*OPENMM_BROWNIANINTEGRATOR_H_*/
double getTemperature() const
Get the temperature of the heat bath (in Kelvin).
Definition: BrownianIntegrator.h:60
double getFriction() const
Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in...
Definition: BrownianIntegrator.h:77
This is an Integrator which simulates a System using Brownian dynamics.
Definition: BrownianIntegrator.h:45
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: BrownianIntegrator.h:107
void setFriction(double coeff)
Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in...
Definition: BrownianIntegrator.h:86
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
int getRandomNumberSeed() const
Get the random number seed.
Definition: BrownianIntegrator.h:92
Definition: AndersenThermostat.h:40
void setTemperature(double temp)
Set the temperature of the heat bath (in Kelvin).
Definition: BrownianIntegrator.h:68