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RPMDMonteCarloBarostat.h
1 #ifndef OPENMM_RPMDMONTECARLOBAROSTAT_H_
2 #define OPENMM_RPMDMONTECARLOBAROSTAT_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) 2010-2015 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 "openmm/Force.h"
36 #include <string>
37 #include "internal/windowsExportRpmd.h"
38
39 namespace OpenMM {
40
48 class OPENMM_EXPORT_RPMD RPMDMonteCarloBarostat : public Force {
49 public:
54 static const std::string& Pressure() {
55 static const std::string key = "RPMDMonteCarloPressure";
56 return key;
57 }
64 RPMDMonteCarloBarostat(double defaultPressure, int frequency = 25);
70 double getDefaultPressure() const {
71 return defaultPressure;
72 }
79 void setDefaultPressure(double pressure) {
80 defaultPressure = pressure;
81 }
86 int getFrequency() const {
87 return frequency;
88 }
93 void setFrequency(int freq) {
94 frequency = freq;
95 }
99 int getRandomNumberSeed() const {
100 return randomNumberSeed;
101 }
113 void setRandomNumberSeed(int seed) {
114 randomNumberSeed = seed;
115 }
122 bool usesPeriodicBoundaryConditions() const {
123 return true;
124 }
125 protected:
126 ForceImpl* createImpl() const;
127 private:
128 double defaultPressure;
129 int frequency, randomNumberSeed;
130 };
131
132 } // namespace OpenMM
133
134 #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