NAME¶

codxyz2ortho - take an XYZ format [1] molecular file and convert coordinates to orthogonal ones (assuming that they were fractional in the original file). Unit cell constants can be given as command line option parameters. [1] https://en.wikipedia.org/wiki/XYZ_file_format

SYNOPSIS¶

codxyz2ortho --options inputs*.xyz

codxyz2ortho --options < inp.xyz

DESCRIPTION¶

Take an XYZ format [1] molecular file and convert coordinates to orthogonal ones (assuming that they were fractional in the original file). Unit cell constants can be given as command line option parameters.

[1] https://en.wikipedia.org/wiki/XYZ_file_format

OPTIONS¶

-c, --cell "10 10 10 90 90 90"
Specify unit cell for conversion.

-l, --lattice "0.1 0 0 0 0.2 0 0 0 0.15"
Specify unit cell vectors in ortho frame for conversion.

-f, --float-format "%21.14e"
Specify format for floating point output.
For Perl, a usual "printf" format can be given.

-H, --human-readable
Use format "%15.6f" for better human readability.

-M, --machine-readable
Use format "%21.14e" to maintain precision. Default.

--help, --usage
Output a short usage message (this message) and exit.

--version
Output version information and exit.

REPORTING BUGS¶

Report codxyz2ortho bugs using e-mail: cod-bugs@ibt.lt