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# State.h

    00001 #ifndef OPENMM_STATE_H_
    00002 #define OPENMM_STATE_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 "Vec3.h"
    00036 #include <map>
    00037 #include <string>
    00038 #include <vector>
    00039 #include "internal/windowsExport.h"
    00040
    00041 namespace OpenMM {
    00042
    00054 class OPENMM_EXPORT State {
    00055 public:
    00056     class StateBuilder;
    00061     enum DataType {Positions=1, Velocities=2, Forces=4, Energy=8, Parameters=16};
    00065     State();
    00069     double getTime() const;
    00073     const std::vector<Vec3>& getPositions() const;
    00077     const std::vector<Vec3>& getVelocities() const;
    00081     const std::vector<Vec3>& getForces() const;
    00090     double getKineticEnergy() const;
    00094     double getPotentialEnergy() const;
    00102     void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const;
    00106     double getPeriodicBoxVolume() const;
    00110     const std::map<std::string, double>& getParameters() const;
    00111 private:
    00112     State(double time);
    00113     void setPositions(const std::vector<Vec3>& pos);
    00114     void setVelocities(const std::vector<Vec3>& vel);
    00115     void setForces(const std::vector<Vec3>& force);
    00116     void setParameters(const std::map<std::string, double>& params);
    00117     void setEnergy(double ke, double pe);
    00118     void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
    00119     int types;
    00120     double time, ke, pe;
    00121     std::vector<Vec3> positions;
    00122     std::vector<Vec3> velocities;
    00123     std::vector<Vec3> forces;
    00124     Vec3 periodicBoxVectors[3];
    00125     std::map<std::string, double> parameters;
    00126 };
    00127
    00133 class OPENMM_EXPORT State::StateBuilder {
    00134 public:
    00135     StateBuilder(double time);
    00136     State getState();
    00137     void setPositions(const std::vector<Vec3>& pos);
    00138     void setVelocities(const std::vector<Vec3>& vel);
    00139     void setForces(const std::vector<Vec3>& force);
    00140     void setParameters(const std::map<std::string, double>& params);
    00141     void setEnergy(double ke, double pe);
    00142     void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
    00143 private:
    00144     State state;
    00145 };
    00146
    00147 } // namespace OpenMM
    00148
    00149 #endif /*OPENMM_STATE_H_*/