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AndersenThermostat.h
#ifndef OPENMM_ANDERSENTHERMOSTAT_H_
#define OPENMM_ANDERSENTHERMOSTAT_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "Force.h"
#include <string>
#include "internal/windowsExport.h"
#include "openmm/internal/OSRngSeed.h"
namespace OpenMM {
class OPENMM_EXPORT AndersenThermostat : public Force {
public:
static const std::string& Temperature() {
static const std::string key = "AndersenTemperature";
return key;
}
static const std::string& CollisionFrequency() {
static const std::string key = "AndersenCollisionFrequency";
return key;
}
AndersenThermostat(double defaultTemperature, double defaultCollisionFrequency);
double getDefaultTemperature() const {
return defaultTemp;
}
void setDefaultTemperature(double temperature) {
defaultTemp = temperature;
}
double getDefaultCollisionFrequency() const {
return defaultFreq;
}
void setDefaultCollisionFrequency(double frequency) {
defaultFreq = frequency;
}
int getRandomNumberSeed() const {
return randomNumberSeed;
}
void setRandomNumberSeed(int seed) {
randomNumberSeed = seed;
}
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
double defaultTemp, defaultFreq;
int randomNumberSeed;
};
} // namespace OpenMM
#endif /*OPENMM_ANDERSENTHERMOSTAT_H_*/
OpenMM::AndersenThermostat::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: AndersenThermostat.h:122
OpenMM::AndersenThermostat::CollisionFrequency
static const std::string & CollisionFrequency()
This is the name of the parameter which store the current collision frequency (in 1/ps)...
Definition: AndersenThermostat.h:59
OpenMM::AndersenThermostat::getDefaultCollisionFrequency
double getDefaultCollisionFrequency() const
Get the default collision frequency (in 1/ps).
Definition: AndersenThermostat.h:92
OpenMM::AndersenThermostat::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: AndersenThermostat.h:107
OpenMM::AndersenThermostat::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AndersenThermostat.h:131
OpenMM::AndersenThermostat
This class uses the Andersen method to maintain constant temperature.
Definition: AndersenThermostat.h:46
OpenMM::AndersenThermostat::Temperature
static const std::string & Temperature()
This is the name of the parameter which stores the current temperature of the heat bath (in Kelvin)...
Definition: AndersenThermostat.h:52
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AndersenThermostat::setDefaultTemperature
void setDefaultTemperature(double temperature)
Set the default temperature of the heat bath.
Definition: AndersenThermostat.h:84
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::AndersenThermostat::getDefaultTemperature
double getDefaultTemperature() const
Get the default temperature of the heat bath (in Kelvin).
Definition: AndersenThermostat.h:75
OpenMM::AndersenThermostat::setDefaultCollisionFrequency
void setDefaultCollisionFrequency(double frequency)
Set the default collision frequency.
Definition: AndersenThermostat.h:101