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AndersenThermostat.h
1 #ifndef OPENMM_ANDERSENTHERMOSTAT_H_
2 #define OPENMM_ANDERSENTHERMOSTAT_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) 2008 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"), *
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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, *
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29  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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31  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
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33  * -------------------------------------------------------------------------- */
34 
35 #include "Force.h"
36 #include <string>
37 #include "internal/windowsExport.h"
38 #include "openmm/internal/OSRngSeed.h"
39 
40 namespace OpenMM {
41 
46 class OPENMM_EXPORT AndersenThermostat : public Force {
47 public:
52  static const std::string& Temperature() {
53  static const std::string key = "AndersenTemperature";
54  return key;
55  }
59  static const std::string& CollisionFrequency() {
60  static const std::string key = "AndersenCollisionFrequency";
61  return key;
62  }
69  AndersenThermostat(double defaultTemperature, double defaultCollisionFrequency);
75  double getDefaultTemperature() const {
76  return defaultTemp;
77  }
84  void setDefaultTemperature(double temperature) {
85  defaultTemp = temperature;
86  }
93  return defaultFreq;
94  }
101  void setDefaultCollisionFrequency(double frequency) {
102  defaultFreq = frequency;
103  }
107  int getRandomNumberSeed() const {
108  return randomNumberSeed;
109  }
122  void setRandomNumberSeed(int seed) {
123  randomNumberSeed = seed;
124  }
132  return false;
133  }
134 protected:
135  ForceImpl* createImpl() const;
136 private:
137  double defaultTemp, defaultFreq;
138  int randomNumberSeed;
139 };
140 
141 } // namespace OpenMM
142 
143 #endif /*OPENMM_ANDERSENTHERMOSTAT_H_*/
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: AndersenThermostat.h:122
static const std::string & CollisionFrequency()
This is the name of the parameter which store the current collision frequency (in 1/ps)...
Definition: AndersenThermostat.h:59
double getDefaultCollisionFrequency() const
Get the default collision frequency (in 1/ps).
Definition: AndersenThermostat.h:92
int getRandomNumberSeed() const
Get the random number seed.
Definition: AndersenThermostat.h:107
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AndersenThermostat.h:131
This class uses the Andersen method to maintain constant temperature.
Definition: AndersenThermostat.h:46
static const std::string & Temperature()
This is the name of the parameter which stores the current temperature of the heat bath (in Kelvin)...
Definition: AndersenThermostat.h:52
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
void setDefaultTemperature(double temperature)
Set the default temperature of the heat bath.
Definition: AndersenThermostat.h:84
Definition: AndersenThermostat.h:40
double getDefaultTemperature() const
Get the default temperature of the heat bath (in Kelvin).
Definition: AndersenThermostat.h:75
void setDefaultCollisionFrequency(double frequency)
Set the default collision frequency.
Definition: AndersenThermostat.h:101