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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"), *
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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. *
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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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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  }
81  int getFrequency() const {
82  return frequency;
83  }
88  void setFrequency(int freq) {
89  frequency = freq;
90  }
94  double getTemperature() const {
95  return temperature;
96  }
102  void setTemperature(double temp) {
103  temperature = temp;
104  }
108  int getRandomNumberSeed() const {
109  return randomNumberSeed;
110  }
118  void setRandomNumberSeed(int seed) {
119  randomNumberSeed = seed;
120  }
121 protected:
122  ForceImpl* createImpl() const;
123 private:
124  double defaultPressure, temperature;
125  int frequency, randomNumberSeed;
126 
127  double GetTemperature() const {
128  return temperature;
129  }
130 
131  void SetTemperature(double temperature) {
132  this->temperature = temperature;
133  }
134  };
135 
136 } // namespace OpenMM
137 
138 #endif /*OPENMM_MONTECARLOBAROSTAT_H_*/