DrudeLangevinIntegrator.h
#ifndef OPENMM_DRUDELANGEVININTEGRATOR_H_
#define OPENMM_DRUDELANGEVININTEGRATOR_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) 2008-2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
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* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
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* Software is furnished to do so, subject to the following conditions: *
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* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
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#include "openmm/Integrator.h"
#include "openmm/Kernel.h"
#include "openmm/internal/windowsExportDrude.h"
namespace OpenMM {
class OPENMM_EXPORT_DRUDE DrudeLangevinIntegrator : public Integrator {
public:
DrudeLangevinIntegrator(double temperature, double frictionCoeff, double drudeTemperature, double drudeFrictionCoeff, double stepSize);
double getTemperature() const {
return temperature;
}
void setTemperature(double temp) {
temperature = temp;
}
double getFriction() const {
return friction;
}
void setFriction(double coeff) {
friction = coeff;
}
double getDrudeTemperature() const {
return drudeTemperature;
}
void setDrudeTemperature(double temp) {
drudeTemperature = temp;
}
double getDrudeFriction() const {
return drudeFriction;
}
void setDrudeFriction(double coeff) {
drudeFriction = coeff;
}
int getRandomNumberSeed() const {
return randomNumberSeed;
}
void setRandomNumberSeed(int seed) {
randomNumberSeed = seed;
}
void step(int steps);
protected:
void initialize(ContextImpl& context);
void cleanup();
void stateChanged(State::DataType changed);
std::vector<std::string> getKernelNames();
double computeKineticEnergy();
private:
double temperature, friction, drudeTemperature, drudeFriction;
int randomNumberSeed;
Kernel kernel;
};
} // namespace OpenMM
#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