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MonteCarloMembraneBarostat.h
1 #ifndef OPENMM_MONTECARLOMEMBRANEBAROSTAT_H_
2 #define OPENMM_MONTECARLOMEMBRANEBAROSTAT_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) 2010-2014 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
65 class OPENMM_EXPORT MonteCarloMembraneBarostat : public Force {
66 public:
70 enum XYMode {
74 XYIsotropic = 0,
78 XYAnisotropic = 1
79 };
83 enum ZMode {
87 ZFree = 0,
91 ZFixed = 1,
96 ConstantVolume = 2
97 };
102 static const std::string& Pressure() {
103 static const std::string key = "MembraneMonteCarloPressure";
104 return key;
105 }
110 static const std::string& SurfaceTension() {
111 static const std::string key = "MembraneMonteCarloSurfaceTension";
112 return key;
113 }
124 MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double temperature, XYMode xymode, ZMode zmode, int frequency = 25);
130 double getDefaultPressure() const {
131 return defaultPressure;
132 }
139 void setDefaultPressure(double pressure) {
140 defaultPressure = pressure;
141 }
147 double getDefaultSurfaceTension() const {
148 return defaultSurfaceTension;
149 }
156 void setDefaultSurfaceTension(double surfaceTension) {
157 defaultSurfaceTension = surfaceTension;
158 }
163 int getFrequency() const {
164 return frequency;
165 }
170 void setFrequency(int freq) {
171 frequency = freq;
172 }
176 double getTemperature() const {
177 return temperature;
178 }
184 void setTemperature(double temp) {
185 temperature = temp;
186 }
190 XYMode getXYMode() const {
191 return xymode;
192 }
196 void setXYMode(XYMode mode) {
197 xymode = mode;
198 }
202 ZMode getZMode() const {
203 return zmode;
204 }
208 void setZMode(ZMode mode) {
209 zmode = mode;
210 }
214 int getRandomNumberSeed() const {
215 return randomNumberSeed;
216 }
228 void setRandomNumberSeed(int seed) {
229 randomNumberSeed = seed;
230 }
237 bool usesPeriodicBoundaryConditions() const {
238 return true;
239 }
240 protected:
241 ForceImpl* createImpl() const;
242 private:
243 double defaultPressure, defaultSurfaceTension, temperature;
244 XYMode xymode;
245 ZMode zmode;
246 int frequency, randomNumberSeed;
247 };
248
249 } // namespace OpenMM
250
251 #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