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DrudeLangevinIntegrator.h
1 #ifndef OPENMM_DRUDELANGEVININTEGRATOR_H_
2 #define OPENMM_DRUDELANGEVININTEGRATOR_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) 2008-2013 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 "openmm/Integrator.h"
36 #include "openmm/Kernel.h"
37 #include "openmm/internal/windowsExportDrude.h"
38
39 namespace OpenMM {
40
52 class OPENMM_EXPORT_DRUDE DrudeLangevinIntegrator : public Integrator {
53 public:
63 DrudeLangevinIntegrator(double temperature, double frictionCoeff, double drudeTemperature, double drudeFrictionCoeff, double stepSize);
69 double getTemperature() const {
70 return temperature;
71 }
77 void setTemperature(double temp) {
78 temperature = temp;
79 }
86 double getFriction() const {
87 return friction;
88 }
95 void setFriction(double coeff) {
96 friction = coeff;
97 }
103 double getDrudeTemperature() const {
104 return drudeTemperature;
105 }
111 void setDrudeTemperature(double temp) {
112 drudeTemperature = temp;
113 }
120 double getDrudeFriction() const {
121 return drudeFriction;
122 }
129 void setDrudeFriction(double coeff) {
130 drudeFriction = coeff;
131 }
135 int getRandomNumberSeed() const {
136 return randomNumberSeed;
137 }
150 void setRandomNumberSeed(int seed) {
151 randomNumberSeed = seed;
152 }
158 void step(int steps);
159 protected:
165 void initialize(ContextImpl& context);
170 void cleanup();
174 void stateChanged(State::DataType changed);
178 std::vector<std::string> getKernelNames();
182 double computeKineticEnergy();
183 private:
184 double temperature, friction, drudeTemperature, drudeFriction;
185 int randomNumberSeed;
186 Kernel kernel;
187 };
188
189 } // namespace OpenMM
190
191 #endif /*OPENMM_DRUDELANGEVININTEGRATOR_H_*/
OpenMM::DrudeLangevinIntegrator
This Integrator simulates systems that include Drude particles.
Definition: DrudeLangevinIntegrator.h:52
OpenMM::DrudeLangevinIntegrator::setTemperature
void setTemperature(double temp)
Set the temperature of the main heat bath (in Kelvin).
Definition: DrudeLangevinIntegrator.h:77
OpenMM::DrudeLangevinIntegrator::setFriction
void setFriction(double coeff)
Set the friction coefficient which determines how strongly the system is coupled to the main heat bat...
Definition: DrudeLangevinIntegrator.h:95
OpenMM::DrudeLangevinIntegrator::setDrudeTemperature
void setDrudeTemperature(double temp)
Set the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin)...
Definition: DrudeLangevinIntegrator.h:111
OpenMM::DrudeLangevinIntegrator::getDrudeFriction
double getDrudeFriction() const
Get the friction coefficient which determines how strongly the internal coordinates of Drude particle...
Definition: DrudeLangevinIntegrator.h:120
OpenMM::Integrator
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
OpenMM::DrudeLangevinIntegrator::getTemperature
double getTemperature() const
Get the temperature of the main heat bath (in Kelvin).
Definition: DrudeLangevinIntegrator.h:69
OpenMM::DrudeLangevinIntegrator::getDrudeTemperature
double getDrudeTemperature() const
Get the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin)...
Definition: DrudeLangevinIntegrator.h:103
OpenMM::DrudeLangevinIntegrator::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: DrudeLangevinIntegrator.h:150
OpenMM::State::DataType
DataType
This is an enumeration of the types of data which may be stored in a State.
Definition: State.h:61
OpenMM::DrudeLangevinIntegrator::setDrudeFriction
void setDrudeFriction(double coeff)
Set the friction coefficient which determines how strongly the internal coordinates of Drude particle...
Definition: DrudeLangevinIntegrator.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::DrudeLangevinIntegrator::getFriction
double getFriction() const
Get the friction coefficient which determines how strongly the system is coupled to the main heat bat...
Definition: DrudeLangevinIntegrator.h:86
OpenMM::DrudeLangevinIntegrator::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: DrudeLangevinIntegrator.h:135
OpenMM
Definition: AndersenThermostat.h:40