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

Functions

ExtXYZ.read_frame — Function
read_frame(file)

Read a single frame from the ExtXYZ file file, which can be a file pointer, open IO stream or a string filename.

source
ExtXYZ.read_frames — Function
read_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.

source
ExtXYZ.iread_frames — Function
iread_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
source

Functions

ExtXYZ.read_frame — Function
read_frame(file)

Read a single frame from the ExtXYZ file file, which can be a file pointer, open IO stream or a string filename.

source
ExtXYZ.read_frames — Function
read_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.

source
ExtXYZ.iread_frames — Function
iread_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
source
ExtXYZ.write_frame — Function
write_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.

source
ExtXYZ.write_frames — Function
write_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
source
ExtXYZ.write_frame — Function
write_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.

source
ExtXYZ.write_frames — Function
write_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
source

Index

+endsource

Index