Script tune-zinf.py

usage: tune-zinf.py [-h] [--min [MIN]] [--max [MAX]] [--inflate [INFLATE]]
                    [--ge_current] [--no_clean]
                    fn_input [fn_output]

Tunes the "zinf" parameter for each atomic line in atomic lines file

The "zinf" parameter is a distance in angstrom from the centre of an atomic
line. It specifies the calculation range for the line:
[centre-zinf, centre+zinf].

This script runs pfant for each atomic line to determine the width of each
atomic line and thus zinf.

Note: if input files main.dat and abonds.dat are not present in current directory, will copy the
      Sun data.

Note: if modeles.mod is not present in current directory, will run innewmarcs to generate this file.

Note: the precision in the zinf found depends on the calculation step ("pas")
specified in main.dat. A higher "pas" means lower precision and a tendency to
get higher zinf's. This is really not critical. pas=0.02 or pas=0.04 should do.

positional arguments:
  fn_input             input file name
  fn_output            output file name (default: <made-up filename>)

optional arguments:
  -h, --help           show this help message and exit
  --min [MIN]          minimum zinf. If zinf found for a particular line is
                       smaller than this value, this value will be used
                       instead (default: 0.1)
  --max [MAX]          maximum zinf. If zinf found for a particular line is
                       greater than this value, this value will be used
                       instead (default: 50.0)
  --inflate [INFLATE]  Multiplicative constant to apply a "safety margin".
                       Each zinf found will be multiplied by this value. For
                       example a value of INFLATE=1.1 means that all the
                       zinf's saved will be 10 percent larger than those
                       calculated (default: 1.1)
  --ge_current         "Greater or Equal to current": If this option is set,
                       the current zinf in the atomic lines file is used as a
                       lower boundary. (default: False)
  --no_clean           If set, will not remove the session directories.
                       (default: False)

This script belongs to package pyfant