All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
State.h
#ifndef OPENMM_STATE_H_
#define OPENMM_STATE_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "Vec3.h"
#include <map>
#include <string>
#include <vector>
#include "internal/windowsExport.h"
namespace OpenMM {
class OPENMM_EXPORT State {
public:
class StateBuilder;
enum DataType {Positions=1, Velocities=2, Forces=4, Energy=8, Parameters=16};
State();
double getTime() const;
const std::vector<Vec3>& getPositions() const;
const std::vector<Vec3>& getVelocities() const;
const std::vector<Vec3>& getForces() const;
double getKineticEnergy() const;
double getPotentialEnergy() const;
void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const;
double getPeriodicBoxVolume() const;
const std::map<std::string, double>& getParameters() const;
int getDataTypes() const;
private:
State(double time);
void setPositions(const std::vector<Vec3>& pos);
void setVelocities(const std::vector<Vec3>& vel);
void setForces(const std::vector<Vec3>& force);
void setParameters(const std::map<std::string, double>& params);
void setEnergy(double ke, double pe);
void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
int types;
double time, ke, pe;
std::vector<Vec3> positions;
std::vector<Vec3> velocities;
std::vector<Vec3> forces;
Vec3 periodicBoxVectors[3];
std::map<std::string, double> parameters;
};
class OPENMM_EXPORT State::StateBuilder {
public:
StateBuilder(double time);
State getState();
void setPositions(const std::vector<Vec3>& pos);
void setVelocities(const std::vector<Vec3>& vel);
void setForces(const std::vector<Vec3>& force);
void setParameters(const std::map<std::string, double>& params);
void setEnergy(double ke, double pe);
void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
private:
State state;
};
} // namespace OpenMM
#endif /*OPENMM_STATE_H_*/
OpenMM::State
A State object records a snapshot of the current state of a simulation at a point in time...
Definition: State.h:54
OpenMM::Vec3
This class represents a three component vector.
Definition: Vec3.h:45
OpenMM::State::DataType
DataType
This is an enumeration of the types of data which may be stored in a State.
Definition: State.h:61
OpenMM
Definition: AndersenThermostat.h:40