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

                                                                                  CODXYZ2ORTHO(1)