All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
MonteCarloMembraneBarostat.h
#ifndef OPENMM_MONTECARLOMEMBRANEBAROSTAT_H_
#define OPENMM_MONTECARLOMEMBRANEBAROSTAT_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) 2010-2014 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"
namespace OpenMM {
class OPENMM_EXPORT MonteCarloMembraneBarostat : public Force {
public:
enum XYMode {
XYIsotropic = 0,
XYAnisotropic = 1
};
enum ZMode {
ZFree = 0,
ZFixed = 1,
ConstantVolume = 2
};
static const std::string& Pressure() {
static const std::string key = "MembraneMonteCarloPressure";
return key;
}
static const std::string& SurfaceTension() {
static const std::string key = "MembraneMonteCarloSurfaceTension";
return key;
}
MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double temperature, XYMode xymode, ZMode zmode, int frequency = 25);
double getDefaultPressure() const {
return defaultPressure;
}
void setDefaultPressure(double pressure) {
defaultPressure = pressure;
}
double getDefaultSurfaceTension() const {
return defaultSurfaceTension;
}
void setDefaultSurfaceTension(double surfaceTension) {
defaultSurfaceTension = surfaceTension;
}
int getFrequency() const {
return frequency;
}
void setFrequency(int freq) {
frequency = freq;
}
double getTemperature() const {
return temperature;
}
void setTemperature(double temp) {
temperature = temp;
}
XYMode getXYMode() const {
return xymode;
}
void setXYMode(XYMode mode) {
xymode = mode;
}
ZMode getZMode() const {
return zmode;
}
void setZMode(ZMode mode) {
zmode = mode;
}
int getRandomNumberSeed() const {
return randomNumberSeed;
}
void setRandomNumberSeed(int seed) {
randomNumberSeed = seed;
}
bool usesPeriodicBoundaryConditions() const {
return true;
}
protected:
ForceImpl* createImpl() const;
private:
double defaultPressure, defaultSurfaceTension, temperature;
XYMode xymode;
ZMode zmode;
int frequency, randomNumberSeed;
};
} // namespace OpenMM
#endif /*OPENMM_MONTECARLOMEMBRANEBAROSTAT_H_*/
OpenMM::MonteCarloMembraneBarostat::getDefaultPressure
double getDefaultPressure() const
Get the default pressure acting on the system (in bar).
Definition: MonteCarloMembraneBarostat.h:130
OpenMM::MonteCarloMembraneBarostat
This is a Monte Carlo barostat designed specifically for membrane simulations.
Definition: MonteCarloMembraneBarostat.h:65
OpenMM::MonteCarloMembraneBarostat::setZMode
void setZMode(ZMode mode)
Set the mode specifying the behavior of the Z axis.
Definition: MonteCarloMembraneBarostat.h:208
OpenMM::MonteCarloMembraneBarostat::getXYMode
XYMode getXYMode() const
Get the mode specifying the behavior of the X and Y axes.
Definition: MonteCarloMembraneBarostat.h:190
OpenMM::MonteCarloMembraneBarostat::XYMode
XYMode
This is an enumeration of the different behaviors for the X and Y axes.
Definition: MonteCarloMembraneBarostat.h:70
OpenMM::MonteCarloMembraneBarostat::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: MonteCarloMembraneBarostat.h:237
OpenMM::MonteCarloMembraneBarostat::Pressure
static const std::string & Pressure()
This is the name of the parameter which stores the current pressure acting on the system (in bar)...
Definition: MonteCarloMembraneBarostat.h:102
OpenMM::MonteCarloMembraneBarostat::setFrequency
void setFrequency(int freq)
Set the frequency (in time steps) at which Monte Carlo volume changes should be attempted.
Definition: MonteCarloMembraneBarostat.h:170
OpenMM::MonteCarloMembraneBarostat::setDefaultSurfaceTension
void setDefaultSurfaceTension(double surfaceTension)
Set the default surface tension acting on the system.
Definition: MonteCarloMembraneBarostat.h:156
OpenMM::MonteCarloMembraneBarostat::getTemperature
double getTemperature() const
Get the temperature at which the system is being maintained, measured in Kelvin.
Definition: MonteCarloMembraneBarostat.h:176
OpenMM::MonteCarloMembraneBarostat::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: MonteCarloMembraneBarostat.h:228
OpenMM::MonteCarloMembraneBarostat::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: MonteCarloMembraneBarostat.h:214
OpenMM::MonteCarloMembraneBarostat::getFrequency
int getFrequency() const
Get the frequency (in time steps) at which Monte Carlo volume changes should be attempted.
Definition: MonteCarloMembraneBarostat.h:163
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::MonteCarloMembraneBarostat::setDefaultPressure
void setDefaultPressure(double pressure)
Set the default pressure acting on the system.
Definition: MonteCarloMembraneBarostat.h:139
OpenMM::MonteCarloMembraneBarostat::setXYMode
void setXYMode(XYMode mode)
Set the mode specifying the behavior of the X and Y axes.
Definition: MonteCarloMembraneBarostat.h:196
OpenMM::MonteCarloMembraneBarostat::SurfaceTension
static const std::string & SurfaceTension()
This is the name of the parameter which stores the current surface tension acting on the system (in b...
Definition: MonteCarloMembraneBarostat.h:110
OpenMM::MonteCarloMembraneBarostat::ZMode
ZMode
This is an enumeration of the different behaviors for Z axis.
Definition: MonteCarloMembraneBarostat.h:83
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::MonteCarloMembraneBarostat::getDefaultSurfaceTension
double getDefaultSurfaceTension() const
Get the default surface tension acting on the system (in bar*nm).
Definition: MonteCarloMembraneBarostat.h:147
OpenMM::MonteCarloMembraneBarostat::getZMode
ZMode getZMode() const
Get the mode specifying the behavior of the Z axis.
Definition: MonteCarloMembraneBarostat.h:202
OpenMM::MonteCarloMembraneBarostat::setTemperature
void setTemperature(double temp)
Set the temperature at which the system is being maintained.
Definition: MonteCarloMembraneBarostat.h:184