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# MonteCarloAnisotropicBarostat.h

    00001 #ifndef OPENMM_MONTECARLOANISOTROPICBAROSTAT_H_
    00002 #define OPENMM_MONTECARLOANISOTROPICBAROSTAT_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) 2010-2013 Stanford University and the Authors.      *
    00013  * Authors: Peter Eastman, Lee-Ping Wang                                      *
    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 "Vec3.h"
    00037 #include <string>
    00038 #include "internal/windowsExport.h"
    00039
    00040 namespace OpenMM {
    00041
    00058 class OPENMM_EXPORT MonteCarloAnisotropicBarostat : public Force {
    00059 public:
    00064     static const std::string& PressureX() {
    00065         static const std::string key = "MonteCarloPressureX";
    00066         return key;
    00067     }
    00072     static const std::string& PressureY() {
    00073         static const std::string key = "MonteCarloPressureY";
    00074         return key;
    00075     }
    00080     static const std::string& PressureZ() {
    00081         static const std::string key = "MonteCarloPressureZ";
    00082         return key;
    00083     }
    00094     MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double temperature, bool scaleX = true, bool scaleY = true, bool scaleZ = true, int frequency = 25);
    00100     const Vec3& getDefaultPressure() const {
    00101         return defaultPressure;
    00102     }
    00109     void setDefaultPressure(const Vec3& pressure) {
    00110         defaultPressure = pressure;
    00111     }
    00115     bool getScaleX() const {
    00116       return scaleX;
    00117     }
    00121     bool getScaleY() const {
    00122       return scaleY;
    00123     }
    00127     bool getScaleZ() const {
    00128       return scaleZ;
    00129     }
    00134     int getFrequency() const {
    00135         return frequency;
    00136     }
    00141     void setFrequency(int freq) {
    00142         frequency = freq;
    00143     }
    00147     double getTemperature() const {
    00148         return temperature;
    00149     }
    00155     void setTemperature(double temp) {
    00156         temperature = temp;
    00157     }
    00161     int getRandomNumberSeed() const {
    00162         return randomNumberSeed;
    00163     }
    00171     void setRandomNumberSeed(int seed) {
    00172         randomNumberSeed = seed;
    00173     }
    00174 protected:
    00175     ForceImpl* createImpl() const;
    00176 private:
    00177     Vec3 defaultPressure;
    00178     double temperature;
    00179     bool scaleX, scaleY, scaleZ;
    00180     int frequency, randomNumberSeed;
    00181 };
    00182
    00183 } // namespace OpenMM
    00184
    00185 #endif /*OPENMM_MONTECARLOANISOTROPICBAROSTAT_H_*/