TABLE OF CONTENTS
::pwtk::lobster::datafy
SYNOPSIS
proc ::pwtk::lobster::datafy {file} {
PURPOSE
Tranform the *CAR*.lobster file into *CAR*.dat datafile(s) suitable for Gnuplot plotting, i.e.:
- CO*CAR.lobster is transformed into CO*CAR.dat
- DOSCAR.lobster is transformed into: DOSCAR.dat, DOSCAR.atom.dat, DOSCAR.orbatomX.dat (X = 1 ... nat)
- DOSCAR.LSO.lobster is transformed into: DOSCAR.LSO.dat, DOSCAR.LSO.atom.dat, DOSCAR.LSO.orbatomX.dat (X = 1 ... nat)
- DOSCAR.LCFO.lobster is transformed into: DOSCAR.LCFO.dat, DOSCAR.LCFO.frag.dat, DOSCAR.LCFO.orbfragX.dat (X = 1 ... nfragment)
ARGUMENT
- file -- the *CAR.lobster file; can be abbreviated, e.g., DOS stands for DOSCAR.lobster, DOS.LCFO stands for DOSCAR.LCFO.lobster, etc.
RETURN VALUE
The info about the LOBSTER *CAR*.lobster file returned as dictionary, see ::pwtk::lobster::getinfo.
SOURCE
if { [regexp {^DOS} [file tail $file]] } { return [::pwtk::lobster::DOSCAR_dat_ $file] } else { return [::pwtk::lobster::COXXCAR_dat_ $file] } }