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LangevinIntegrator.h
1 #ifndef OPENMM_LANGEVININTEGRATOR_H_
2 #define OPENMM_LANGEVININTEGRATOR_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 LangevinIntegrator : public Integrator {
46 public:
54 LangevinIntegrator(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_LANGEVININTEGRATOR_H_*/
OpenMM::LangevinIntegrator::setTemperature
void setTemperature(double temp)
Set the temperature of the heat bath (in Kelvin).
Definition: LangevinIntegrator.h:68
OpenMM::LangevinIntegrator::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: LangevinIntegrator.h:92
OpenMM::LangevinIntegrator::getTemperature
double getTemperature() const
Get the temperature of the heat bath (in Kelvin).
Definition: LangevinIntegrator.h:60
OpenMM::LangevinIntegrator::getFriction
double getFriction() const
Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in...
Definition: LangevinIntegrator.h:77
OpenMM::LangevinIntegrator
This is an Integrator which simulates a System using Langevin dynamics.
Definition: LangevinIntegrator.h:45
OpenMM::LangevinIntegrator::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: LangevinIntegrator.h:107
OpenMM::Integrator
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
OpenMM::Kernel
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::LangevinIntegrator::setFriction
void setFriction(double coeff)
Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in...
Definition: LangevinIntegrator.h:86