ExtXYZ.read_frame
— Functionread_frame(file)
Read a single frame from the ExtXYZ file file
, which can be a file pointer, open IO stream or a string filename.
diff --git a/dev/.documenter-siteinfo.json b/dev/.documenter-siteinfo.json index e8e03ba..a3cc793 100644 --- a/dev/.documenter-siteinfo.json +++ b/dev/.documenter-siteinfo.json @@ -1 +1 @@ -{"documenter":{"julia_version":"1.10.5","generation_timestamp":"2024-09-09T19:30:18","documenter_version":"1.7.0"}} \ No newline at end of file +{"documenter":{"julia_version":"1.10.5","generation_timestamp":"2024-09-09T19:43:19","documenter_version":"1.7.0"}} \ No newline at end of file diff --git a/dev/index.html b/dev/index.html index e325264..60dccf0 100644 --- a/dev/index.html +++ b/dev/index.html @@ -9,13 +9,13 @@ all_frames = read_frames("seq.xyz") # read all frames, returns Vector{Dict{String}{Any}} frames = read_frames("seq.xyz", 1:4) # specific range of frames -write_frames("output.xyz", frames, append=true) # append four frames to outputsource
ExtXYZ.read_frame
— Functionread_frame(file)
Read a single frame from the ExtXYZ file file
, which can be a file pointer, open IO stream or a string filename.
ExtXYZ.read_frames
— Functionread_frames(file[, range])
Read a sequence of frames from the ExtXYZ file
, which can be specified by a file pointer, filename or IOStream.
range
can be a single integer, range object or integer array of frame indices.
ExtXYZ.iread_frames
— Functioniread_frames(file[, range])
Return a Channel for reading from an ExtXYZ file. Frames are yielded one by one. range
can be a single integer, range object or integer array of frame indices.
Example usage:
ch = iread_frames("file.xyz")
+write_frames("output.xyz", frames, append=true) # append four frames to output
ExtXYZ.read_frame
— Functionread_frame(file)
Read a single frame from the ExtXYZ file file
, which can be a file pointer, open IO stream or a string filename.
ExtXYZ.read_frames
— Functionread_frames(file[, range])
Read a sequence of frames from the ExtXYZ file
, which can be specified by a file pointer, filename or IOStream.
range
can be a single integer, range object or integer array of frame indices.
ExtXYZ.iread_frames
— Functioniread_frames(file[, range])
Return a Channel for reading from an ExtXYZ file. Frames are yielded one by one. range
can be a single integer, range object or integer array of frame indices.
Example usage:
ch = iread_frames("file.xyz")
for frame in ch
process(frame)
-end
ExtXYZ.write_frame
— Functionwrite_frame(file, dict)
Write a single atomic configuration represented by dict
to file
, which can be a file pointer, open IO stream or string filename.
ExtXYZ.write_frames
— Functionwrite_frames(file, dicts)
Write a sequence of atomic configurations to file
. Can also be used asynchronously by passing a Channel in place of dicts
, e.g.
Channel() do ch
+end
ExtXYZ.write_frame
— Functionwrite_frame(file, dict)
Write a single atomic configuration represented by dict
to file
, which can be a file pointer, open IO stream or string filename.
ExtXYZ.write_frames
— Functionwrite_frames(file, dicts)
Write a sequence of atomic configurations to file
. Can also be used asynchronously by passing a Channel in place of dicts
, e.g.
Channel() do ch
@async write_frames(outfile, ch)
for frame in frames
put!(ch, frame)
end
-end
ExtXYZ.ExtXYZ
ExtXYZ.iread_frames
ExtXYZ.read_frame
ExtXYZ.read_frames
ExtXYZ.write_frame
ExtXYZ.write_frames
Settings
This document was generated with Documenter.jl version 1.7.0 on Monday 9 September 2024. Using Julia version 1.10.5.