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# MonteCarloMembraneBarostat.h

    00001 #ifndef OPENMM_MONTECARLOMEMBRANEBAROSTAT_H_
    00002 #define OPENMM_MONTECARLOMEMBRANEBAROSTAT_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) 2010-2014 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
    00065 class OPENMM_EXPORT MonteCarloMembraneBarostat : public Force {
    00066 public:
    00070     enum XYMode {
    00074         XYIsotropic = 0,
    00078         XYAnisotropic = 1
    00079     };
    00083     enum ZMode {
    00087         ZFree = 0,
    00091         ZFixed = 1,
    00096         ConstantVolume = 2
    00097     };
    00102     static const std::string& Pressure() {
    00103         static const std::string key = "MembraneMonteCarloPressure";
    00104         return key;
    00105     }
    00110     static const std::string& SurfaceTension() {
    00111         static const std::string key = "MembraneMonteCarloSurfaceTension";
    00112         return key;
    00113     }
    00124     MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double temperature, XYMode xymode, ZMode zmode, int frequency = 25);
    00130     double getDefaultPressure() const {
    00131         return defaultPressure;
    00132     }
    00139     void setDefaultPressure(double pressure) {
    00140         defaultPressure = pressure;
    00141     }
    00147     double getDefaultSurfaceTension() const {
    00148         return defaultSurfaceTension;
    00149     }
    00156     void setDefaultSurfaceTension(double surfaceTension) {
    00157         defaultSurfaceTension = surfaceTension;
    00158     }
    00163     int getFrequency() const {
    00164         return frequency;
    00165     }
    00170     void setFrequency(int freq) {
    00171         frequency = freq;
    00172     }
    00176     double getTemperature() const {
    00177         return temperature;
    00178     }
    00184     void setTemperature(double temp) {
    00185         temperature = temp;
    00186     }
    00190     XYMode getXYMode() const {
    00191         return xymode;
    00192     }
    00196     void setXYMode(XYMode mode) {
    00197         xymode = mode;
    00198     }
    00202     ZMode getZMode() const {
    00203         return zmode;
    00204     }
    00208     void setZMode(ZMode mode) {
    00209         zmode = mode;
    00210     }
    00214     int getRandomNumberSeed() const {
    00215         return randomNumberSeed;
    00216     }
    00224     void setRandomNumberSeed(int seed) {
    00225         randomNumberSeed = seed;
    00226     }
    00227 protected:
    00228     ForceImpl* createImpl() const;
    00229 private:
    00230     double defaultPressure, defaultSurfaceTension, temperature;
    00231     XYMode xymode;
    00232     ZMode zmode;
    00233     int frequency, randomNumberSeed;
    00234 };
    00235
    00236 } // namespace OpenMM
    00237
    00238 #endif /*OPENMM_MONTECARLOMEMBRANEBAROSTAT_H_*/