"""Get a State object recording the current state information stored in this context.
getState(self,
getPositions = False,
Parameters
getVelocities = False,
----------
getForces = False,
getPositions : bool=False
getEnergy = False,
whether to store particle positions in the State
getParameters = False,
getVelocities : bool=False
enforcePeriodicBox = False,
whether to store particle velocities in the State
groups = -1)
getForces : bool=False
-> State
whether to store the forces acting on particles in the State
getEnergy : bool=False
Get a State object recording the current state information stored in this context.
whether to store potential and kinetic energy in the State
getParameter : bool=False
Parameters:
whether to store context parameters in the State
- getPositions (bool=False) whether to store particle positions in the State
enforcePeriodicBox : bool=False
- getVelocities (bool=False) whether to store particle velocities in the State
if false, the position of each particle will be whatever position
- getForces (bool=False) whether to store the forces acting on particles in the State
is stored in the Context, regardless of periodic boundary conditions.
- getEnergy (bool=False) whether to store potential and kinetic energy in the State
If true, particle positions will be translated so the center of
- getParameter (bool=False) whether to store context parameters in the State
every molecule lies in the same periodic box.
- enforcePeriodicBox (bool=False) if false, the position of each particle will be whatever position is stored in the Context, regardless of periodic boundary conditions. If true, particle positions will be translated so the center of every molecule lies in the same periodic box.
groups : set={0,1,2,...,31}
- groups (set={0,1,2,...,31}) a set of indices for which force groups
a set of indices for which force groups to include when computing
to include when computing forces and energies. The default value
forces and energies. The default value includes all groups. groups
includes all groups. groups can also be passed as an unsigned integer
can also be passed as an unsigned integer interpreted as a bitmask,
interpreted as a bitmask, in which case group i will be included if
in which case group i will be included if (groups&(1<<i)) != 0.
Get a State object recording the current state information about one copy of the system.
Get a State object recording the current state information about one copy of the system.
Parameters:
Parameters
- copy (int) the index of the copy for which to retrieve state information
----------
- getPositions (bool=False) whether to store particle positions in the State
copy : int
- getVelocities (bool=False) whether to store particle velocities in the State
the index of the copy for which to retrieve state information
- getForces (bool=False) whether to store the forces acting on particles in the State
getPositions : bool=False
- getEnergy (bool=False) whether to store potential and kinetic energy in the State
whether to store particle positions in the State
- getParameter (bool=False) whether to store context parameters in the State
getVelocities : bool=False
- enforcePeriodicBox (bool=False) if false, the position of each particle will be whatever position is stored in the Context, regardless of periodic boundary conditions. If true, particle positions will be translated so the center of every molecule lies in the same periodic box.
whether to store particle velocities in the State
- groups (set={0,1,2,...,31}) a set of indices for which force groups
getForces : bool=False
to include when computing forces and energies. The default value
whether to store the forces acting on particles in the State
includes all groups. groups can also be passed as an unsigned integer
getEnergy : bool=False
interpreted as a bitmask, in which case group i will be included if
whether to store potential and kinetic energy in the State
(groups&(1<<i)) != 0.
getParameter : bool=False
whether to store context parameters in the State
enforcePeriodicBox : bool=False
if false, the position of each particle will be whatever position
is stored in the Context, regardless of periodic boundary conditions.
If true, particle positions will be translated so the center of
every molecule lies in the same periodic box.
groups : set={0,1,2,...,31}
a set of indices for which force groups to include when computing
forces and energies. The default value includes all groups. groups
can also be passed as an unsigned integer interpreted as a bitmask,
in which case group i will be included if (groups&(1<<i)) != 0.
