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RPMDMonteCarloBarostat.h
#ifndef OPENMM_RPMDMONTECARLOBAROSTAT_H_
#define OPENMM_RPMDMONTECARLOBAROSTAT_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) 2010-2015 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 *
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* -------------------------------------------------------------------------- */
#include "openmm/Force.h"
#include <string>
#include "internal/windowsExportRpmd.h"
namespace OpenMM {
class OPENMM_EXPORT_RPMD RPMDMonteCarloBarostat : public Force {
public:
static const std::string& Pressure() {
static const std::string key = "RPMDMonteCarloPressure";
return key;
}
RPMDMonteCarloBarostat(double defaultPressure, int frequency = 25);
double getDefaultPressure() const {
return defaultPressure;
}
void setDefaultPressure(double pressure) {
defaultPressure = pressure;
}
int getFrequency() const {
return frequency;
}
void setFrequency(int freq) {
frequency = freq;
}
int getRandomNumberSeed() const {
return randomNumberSeed;
}
void setRandomNumberSeed(int seed) {
randomNumberSeed = seed;
}
bool usesPeriodicBoundaryConditions() const {
return true;
}
protected:
ForceImpl* createImpl() const;
private:
double defaultPressure;
int frequency, randomNumberSeed;
};
} // namespace OpenMM
#endif /*OPENMM_RPMDMONTECARLOBAROSTAT_H_*/
OpenMM::RPMDMonteCarloBarostat::setFrequency
void setFrequency(int freq)
Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted...
Definition: RPMDMonteCarloBarostat.h:93
OpenMM::RPMDMonteCarloBarostat::getFrequency
int getFrequency() const
Get the frequency (in time steps) at which Monte Carlo pressure changes should be attempted...
Definition: RPMDMonteCarloBarostat.h:86
OpenMM::RPMDMonteCarloBarostat::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: RPMDMonteCarloBarostat.h:122
OpenMM::RPMDMonteCarloBarostat::getDefaultPressure
double getDefaultPressure() const
Get the default pressure acting on the system (in bar).
Definition: RPMDMonteCarloBarostat.h:70
OpenMM::RPMDMonteCarloBarostat::setDefaultPressure
void setDefaultPressure(double pressure)
Set the default pressure acting on the system.
Definition: RPMDMonteCarloBarostat.h:79
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::RPMDMonteCarloBarostat::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: RPMDMonteCarloBarostat.h:113
OpenMM::RPMDMonteCarloBarostat::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: RPMDMonteCarloBarostat.h:54
OpenMM::RPMDMonteCarloBarostat
This class is very similar to MonteCarloBarostat, but it is specifically designed for use with RPMDIn...
Definition: RPMDMonteCarloBarostat.h:48
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::RPMDMonteCarloBarostat::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: RPMDMonteCarloBarostat.h:99