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MonteCarloBarostat.h
1 #ifndef OPENMM_MONTECARLOBAROSTAT_H_
2 #define OPENMM_MONTECARLOBAROSTAT_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) 2010 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 "Force.h"
36 #include <string>
37 #include "internal/windowsExport.h"
38
39 namespace OpenMM {
40
51 class OPENMM_EXPORT MonteCarloBarostat : public Force {
52 public:
57 static const std::string& Pressure() {
58 static const std::string key = "MonteCarloPressure";
59 return key;
60 }
68 MonteCarloBarostat(double defaultPressure, double temperature, int frequency = 25);
74 double getDefaultPressure() const {
75 return defaultPressure;
76 }
83 void setDefaultPressure(double pressure) {
84 defaultPressure = pressure;
85 }
90 int getFrequency() const {
91 return frequency;
92 }
97 void setFrequency(int freq) {
98 frequency = freq;
99 }
103 double getTemperature() const {
104 return temperature;
105 }
111 void setTemperature(double temp) {
112 temperature = temp;
113 }
117 int getRandomNumberSeed() const {
118 return randomNumberSeed;
119 }
131 void setRandomNumberSeed(int seed) {
132 randomNumberSeed = seed;
133 }
140 bool usesPeriodicBoundaryConditions() const {
141 return true;
142 }
143 protected:
144 ForceImpl* createImpl() const;
145 private:
146 double defaultPressure, temperature;
147 int frequency, randomNumberSeed;
148 };
149
150 } // namespace OpenMM
151
152 #endif /*OPENMM_MONTECARLOBAROSTAT_H_*/
OpenMM::MonteCarloBarostat::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: MonteCarloBarostat.h:131
OpenMM::MonteCarloBarostat::setFrequency
void setFrequency(int freq)
Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted...
Definition: MonteCarloBarostat.h:97
OpenMM::MonteCarloBarostat::getTemperature
double getTemperature() const
Get the temperature at which the system is being maintained, measured in Kelvin.
Definition: MonteCarloBarostat.h:103
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::MonteCarloBarostat::setDefaultPressure
void setDefaultPressure(double pressure)
Set the default pressure acting on the system.
Definition: MonteCarloBarostat.h:83
OpenMM::MonteCarloBarostat::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: MonteCarloBarostat.h:140
OpenMM::MonteCarloBarostat::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: MonteCarloBarostat.h:57
OpenMM::MonteCarloBarostat::getDefaultPressure
double getDefaultPressure() const
Get the default pressure acting on the system (in bar).
Definition: MonteCarloBarostat.h:74
OpenMM::MonteCarloBarostat::setTemperature
void setTemperature(double temp)
Set the temperature at which the system is being maintained.
Definition: MonteCarloBarostat.h:111
OpenMM::MonteCarloBarostat::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: MonteCarloBarostat.h:117
OpenMM::MonteCarloBarostat::getFrequency
int getFrequency() const
Get the frequency (in time steps) at which Monte Carlo pressure changes should be attempted...
Definition: MonteCarloBarostat.h:90
OpenMM::MonteCarloBarostat
This class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect...
Definition: MonteCarloBarostat.h:51
OpenMM
Definition: AndersenThermostat.h:40