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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"), *
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 #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 }
92 double getDefaultCollisionFrequency() const {
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 }
131 bool usesPeriodicBoundaryConditions() const {
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_*/
OpenMM::AndersenThermostat::setRandomNumberSeed
void setRandomNumberSeed(int seed)
Set the random number seed.
Definition: AndersenThermostat.h:122
OpenMM::AndersenThermostat::CollisionFrequency
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
OpenMM::AndersenThermostat::getDefaultCollisionFrequency
double getDefaultCollisionFrequency() const
Get the default collision frequency (in 1/ps).
Definition: AndersenThermostat.h:92
OpenMM::AndersenThermostat::getRandomNumberSeed
int getRandomNumberSeed() const
Get the random number seed.
Definition: AndersenThermostat.h:107
OpenMM::AndersenThermostat::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AndersenThermostat.h:131
OpenMM::AndersenThermostat
This class uses the Andersen method to maintain constant temperature.
Definition: AndersenThermostat.h:46
OpenMM::AndersenThermostat::Temperature
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
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AndersenThermostat::setDefaultTemperature
void setDefaultTemperature(double temperature)
Set the default temperature of the heat bath.
Definition: AndersenThermostat.h:84
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::AndersenThermostat::getDefaultTemperature
double getDefaultTemperature() const
Get the default temperature of the heat bath (in Kelvin).
Definition: AndersenThermostat.h:75
OpenMM::AndersenThermostat::setDefaultCollisionFrequency
void setDefaultCollisionFrequency(double frequency)
Set the default collision frequency.
Definition: AndersenThermostat.h:101