Trajectory

Chemfiles.TrajectoryType

A Trajectory represents a simulation file on the hard drive. It can read or write one or many Frames to this file. The file format can be automatically determined from the extention, or manually specified. Writing to a Trajectory is buffered, which means that one needs to close() the trajectory and flush the buffer before being able to read the file again.

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Chemfiles.TrajectoryType
Trajectory(path::AbstractString, mode::Char='r', format::AbstractString="")

The Trajectory function opens a trajectory file, using the file at the given path. The opening mode can be 'r' for read, 'w' for write or 'a' for append, and defaults to 'r'. The optional format parameter give a specific file format to use when opening the file.

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Chemfiles.TrajectoryMethod
Trajectory(f::Function, args...)

Apply the function f to the result of Trajectory(args...) and close the resulting trajectory upon completion, similar to open(f, args...).

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Base.closeMethod
close(trajectory::Trajectory)

Close a trajectory. This function flushes any buffer content to the hard drive, and frees the associated memory. Necessary when running on the REPL to finish writing.

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Base.isopenMethod
isopen(trajectory::Trajectory)

Check if the trajectory is open.

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Base.lengthMethod
length(trajectory::Trajectory)

Get the number of steps (the number of frames) in a trajectory.

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Base.read!Method
read!(trajectory::Trajectory, frame::Frame)

Read the next step of the trajectory data into the preexisting Frame structure.

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Base.readMethod
read(trajectory::Trajectory)

Read the next step of the trajectory, and return the corresponding Frame.

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Base.sizeMethod
size(trajectory::Trajectory)

Get the number of steps (the number of frames) in a trajectory.

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Base.writeMethod
write(trajectory::Trajectory, frame::Frame)

Write the given frame to the trajectory.

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Chemfiles.read_step!Method
read_step!(trajectory::Trajectory, step::Integer, frame:Frame)

Read the given step of the trajectory into an preexisting Frame structure.

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Chemfiles.read_stepMethod
read_step(trajectory::Trajectory, step::Integer)

Read the given step of the trajectory, and return the corresponding Frame.

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Chemfiles.set_cell!Method
set_cell!(trajectory::Trajectory, cell::UnitCell)

Set the cell associated with a trajectory. This cell will be used when reading and writing the file, replacing any unit cell in the file.

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Chemfiles.set_topology!Function
set_topology!(trajectory::Trajectory, path::AbstractString, format::AbstractString = "")

Set the Topology associated with a trajectory by reading the first frame of the file at path; and extracting the topology of this frame. The optional format parameter can be used to specify the file format.

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Chemfiles.set_topology!Method
set_topology!(trajectory::Trajectory, topology::Topology)

Set the Topology associated with a trajectory. This topology will be used when reading and writing the file, replacing any topology in the file.

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