Important Changes for 1.2.5:
- several related improvements to feff path lists:
-- path ranges will only use those paths that are currently defined.
so that 'feffit(1-100,...)' will use the *currently defined* paths
between 1 and 100 (inclusive), even if only paths 2, 8, and 12are
defined. Related changes include:
o path indices are strictly checked to be in the range 1..9999.
o since the maximum path index is 9999, the list '1-9999' means
'all defined paths'. This can be abbreviated as 'all', as in:
o erase(@paths) and erase(@path=all) now both mean "erase all paths".
o when erasing a path, the feff data associated with a path will
be freed (if it's not in use by another path) so that new feff
paths can be used.
-- format changes to 'show @path' and 'show @paths'.
- added random() command, to generate an array of random numbers.
- chi_noise() now calculates 'kmax_suggest', an estimate of the
maximum usable k-value for the data, based on the estimated noise
in the data. May need more thorough testing.
- clamps in spline() now try to bring chi() to zero at kmax/emax
and kmin/emin instead af last and first data point.
- multiple restraints in feffit() can now be mixed freely with
multiple k-weights and multiple data sets.
- improved screen messages printed by autobk/feffit/feff6:
o messages written to the screen are now also sent to the
run files autobk/feffit/feff6.run
o if an error ocurred (fortran 'stop'), an error file named
autobk/feffit/feff6.err is written. If this file exists after a run
of autobk/feffit/feff6, then an error did occur; after successful
runs, the error file will not exist.
o the Windows and Mac 'choose an input file' wrappers for these
programs now warn if such an error ocurred, and offer to show the
*.run file after the run.
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