State¶
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class
OpenMM::
State
¶ A
State()
object records a snapshot of the current state of a simulation at a point in time. You create it by calling getState() on aContext
.When a
State()
is created, you specify what information should be stored in it. This saves time and memory by only copying in the information that you actually want. This is especially important for forces and energies, since they may need to be calculated. If you query aState()
object for a piece of information which is not available (because it was not requested when theState()
was created), it will throw an exception.Internal class used to construct new
State()
objects.Methods
State()
Construct an empty State()
containing no data.getTime()
Get the time for which this State()
was created.getPositions()
Get the position of each particle. getVelocities()
Get the velocity of each particle. getForces()
Get the force acting on each particle. getKineticEnergy()
Get the total kinetic energy of the system. getPotentialEnergy()
Get the total potential energy of the system. getPeriodicBoxVectors()
Get the vectors defining the axes of the periodic box (measured in nm). getPeriodicBoxVolume()
Get the volume of the periodic box (measured in nm^3). getParameters()
Get a map containing the values of all parameters. getDataTypes()
Get which data types are stored in this State()
.StateBuilder()
getState()
setPositions()
setVelocities()
setForces()
setParameters()
setEnergy()
setPeriodicBoxVectors()
Enum: DataType
Positions Velocities Forces Energy Parameters -
State
()¶ Construct an empty
State()
containing no data. This exists soState()
objects can be used in STL containers.
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const std::vector<Vec3> &
getPositions
() const¶ Get the position of each particle. If this
State()
does not contain positions, this will throw an exception.
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const std::vector<Vec3> &
getVelocities
() const¶ Get the velocity of each particle. If this
State()
does not contain velocities, this will throw an exception.
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const std::vector<Vec3> &
getForces
() const¶ Get the force acting on each particle. If this
State()
does not contain forces, this will throw an exception.
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double
getKineticEnergy
() const¶ Get the total kinetic energy of the system. If this
State()
does not contain energies, this will throw an exception.Note that this may be different from simply mv:cpp:any:Integrator is being used.
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double
getPotentialEnergy
() const¶ Get the total potential energy of the system. If this
State()
does not contain energies, this will throw an exception.
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void
getPeriodicBoxVectors
(Vec3 &a, Vec3 &b, Vec3 &c) const¶ Get the vectors defining the axes of the periodic box (measured in nm).
Parameters: - a – [out] the vector defining the first edge of the periodic box
- b – [out] the vector defining the second edge of the periodic box
- c – [out] the vector defining the third edge of the periodic box
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double
getPeriodicBoxVolume
() const¶ Get the volume of the periodic box (measured in nm^3).
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const std::map<std::string, double> &
getParameters
() const¶ Get a map containing the values of all parameters. If this
State()
does not contain parameters, this will throw an exception.
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int
getDataTypes
() const¶ Get which data types are stored in this
State()
. The return value is a sum of DataType flags.
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StateBuilder
(double time)¶
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void
setParameters
(const std::map<std::string, double> ¶ms)¶
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void
setEnergy
(double ke, double pe)¶
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