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# AndersenThermostat.h

    00001 #ifndef OPENMM_ANDERSENTHERMOSTAT_H_
    00002 #define OPENMM_ANDERSENTHERMOSTAT_H_
    00003
    00004 /* -------------------------------------------------------------------------- *
    00005  *                                   OpenMM                                   *
    00006  * -------------------------------------------------------------------------- *
    00007  * This is part of the OpenMM molecular simulation toolkit originating from   *
    00008  * Simbios, the NIH National Center for Physics-Based Simulation of           *
    00009  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
    00010  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
    00011  *                                                                            *
    00012  * Portions copyright (c) 2008 Stanford University and the Authors.           *
    00013  * Authors: Peter Eastman                                                     *
    00014  * Contributors:                                                              *
    00015  *                                                                            *
    00016  * Permission is hereby granted, free of charge, to any person obtaining a    *
    00017  * copy of this software and associated documentation files (the "Software"), *
    00018  * to deal in the Software without restriction, including without limitation  *
    00019  * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
    00020  * and/or sell copies of the Software, and to permit persons to whom the      *
    00021  * Software is furnished to do so, subject to the following conditions:       *
    00022  *                                                                            *
    00023  * The above copyright notice and this permission notice shall be included in *
    00024  * all copies or substantial portions of the Software.                        *
    00025  *                                                                            *
    00026  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
    00027  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
    00028  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
    00029  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
    00030  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
    00031  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
    00032  * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
    00033  * -------------------------------------------------------------------------- */
    00034
    00035 #include "Force.h"
    00036 #include <string>
    00037 #include "internal/windowsExport.h"
    00038
    00039 namespace OpenMM {
    00040
    00045 class OPENMM_EXPORT AndersenThermostat : public Force {
    00046 public:
    00051     static const std::string& Temperature() {
    00052         static const std::string key = "AndersenTemperature";
    00053         return key;
    00054     }
    00058     static const std::string& CollisionFrequency() {
    00059         static const std::string key = "AndersenCollisionFrequency";
    00060         return key;
    00061     }
    00068     AndersenThermostat(double defaultTemperature, double defaultCollisionFrequency);
    00074     double getDefaultTemperature() const {
    00075         return defaultTemp;
    00076     }
    00083     void setDefaultTemperature(double temperature) {
    00084         defaultTemp = temperature;
    00085     }
    00091     double getDefaultCollisionFrequency() const {
    00092         return defaultFreq;
    00093     }
    00100     void setDefaultCollisionFrequency(double frequency) {
    00101         defaultFreq = frequency;
    00102     }
    00106     int getRandomNumberSeed() const {
    00107         return randomNumberSeed;
    00108     }
    00117     void setRandomNumberSeed(int seed) {
    00118         randomNumberSeed = seed;
    00119     }
    00120 protected:
    00121     ForceImpl* createImpl() const;
    00122 private:
    00123     double defaultTemp, defaultFreq;
    00124     int randomNumberSeed;
    00125 };
    00126
    00127 } // namespace OpenMM
    00128
    00129 #endif /*OPENMM_ANDERSENTHERMOSTAT_H_*/