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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_*/
OpenMM::VariableLangevinIntegrator::setTemperature
void setTemperature(double temp)
Set the temperature of the heat bath (in Kelvin).
Definition: VariableLangevinIntegrator.h:78
OpenMM::VariableLangevinIntegrator::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: VariableLangevinIntegrator.h:114
OpenMM::VariableLangevinIntegrator::getFriction
double getFriction() const
Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in...
Definition: VariableLangevinIntegrator.h:87
OpenMM::VariableLangevinIntegrator::setErrorTolerance
void setErrorTolerance(double tol)
Set the error tolerance.
Definition: VariableLangevinIntegrator.h:108
OpenMM::VariableLangevinIntegrator::getTemperature
double getTemperature() const
Get the temperature of the heat bath (in Kelvin).
Definition: VariableLangevinIntegrator.h:70
OpenMM::VariableLangevinIntegrator::getErrorTolerance
double getErrorTolerance() const
Get the error tolerance.
Definition: VariableLangevinIntegrator.h:102
OpenMM::Integrator
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
OpenMM::VariableLangevinIntegrator::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: VariableLangevinIntegrator.h:129
OpenMM::Kernel
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
OpenMM::VariableLangevinIntegrator
This is an error contolled, variable time step Integrator that simulates a System using Langevin dyna...
Definition: VariableLangevinIntegrator.h:55
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::VariableLangevinIntegrator::setFriction
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