1 unstable release
0.1.2 | Jul 21, 2024 |
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#101 in Science
8KB
115 lines
groslicer—slice gro files by processing a stream of lines
A small, simple utility to slice gro files according to a set of minimum and maximum x, y, z coordinates. The lines of the input structure file are processed line-by-line. If a position is within the provided range, the line is written verbatim to the output structure file. This means that a very large structure can be sliced efficiently and with very low runtime memory requirements, since the structure is never loaded into memory as a whole.
The eigthyseven library is used for processing the gro atom lines.
Installation
cargo install --git 'https://git.sr.ht/~ma3ke/groslicer'
Or, build it from source.
git clone https://git.sr.ht/~ma3ke/groslicer
cd groslicer
cargo install --path .
Usage
Slice a structure.
Provide slice dimensions in nanometers.
Usage: groslicer [OPTIONS] <INPUT> <OUTPUT>
Arguments:
<INPUT>
Structure input path (gro)
<OUTPUT>
Structure output path (gro)
Options:
--minx <MINX>
--maxx <MAXX>
--miny <MINY>
--maxy <MAXY>
--minz <MINZ>
--maxz <MAXZ>
-h, --help
Print help (see a summary with '-h')
Marieke Westendorp, 2024
Dependencies
~7MB
~169K SLoC