OpenMM
 All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
VariableLangevinIntegrator.h
1 #ifndef OPENMM_VARIABLELANGEVININTEGRATOR_H_
2 #define OPENMM_VARIABLELANGEVININTEGRATOR_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 
55 class OPENMM_EXPORT VariableLangevinIntegrator : public Integrator {
56 public:
64  VariableLangevinIntegrator(double temperature, double frictionCoeff, double errorTol);
70  double getTemperature() const {
71  return temperature;
72  }
78  void setTemperature(double temp) {
79  temperature = temp;
80  }
87  double getFriction() const {
88  return friction;
89  }
96  void setFriction(double coeff) {
97  friction = coeff;
98  }
102  double getErrorTolerance() const {
103  return errorTol;
104  }
108  void setErrorTolerance(double tol) {
109  errorTol = tol;
110  }
114  int getRandomNumberSeed() const {
115  return randomNumberSeed;
116  }
129  void setRandomNumberSeed(int seed) {
130  randomNumberSeed = seed;
131  }
137  void step(int steps);
146  void stepTo(double time);
147 protected:
153  void initialize(ContextImpl& context);
158  void cleanup();
162  std::vector<std::string> getKernelNames();
166  double computeKineticEnergy();
167 private:
168  double temperature, friction, errorTol;
169  int randomNumberSeed;
170  Kernel kernel;
171 };
172 
173 } // namespace OpenMM
174 
175 #endif /*OPENMM_VARIABLELANGEVININTEGRATOR_H_*/
void setTemperature(double temp)
Set the temperature of the heat bath (in Kelvin).
Definition: VariableLangevinIntegrator.h:78
int getRandomNumberSeed() const
Get the random number seed.
Definition: VariableLangevinIntegrator.h:114
double getFriction() const
Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in...
Definition: VariableLangevinIntegrator.h:87
void setErrorTolerance(double tol)
Set the error tolerance.
Definition: VariableLangevinIntegrator.h:108
double getTemperature() const
Get the temperature of the heat bath (in Kelvin).
Definition: VariableLangevinIntegrator.h:70
double getErrorTolerance() const
Get the error tolerance.
Definition: VariableLangevinIntegrator.h:102
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: VariableLangevinIntegrator.h:129
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
This is an error contolled, variable time step Integrator that simulates a System using Langevin dyna...
Definition: VariableLangevinIntegrator.h:55
Definition: AndersenThermostat.h:40
void setFriction(double coeff)
Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in...
Definition: VariableLangevinIntegrator.h:96