TABLE OF CONTENTS
::pwtk::pwo::listingPrint
SYNOPSIS
proc ::pwtk::pwo::listingPrint {args} {
USAGE
::pwtk::pwo::listingPrint [-by energy|force|totmag|press|dipole|COMMAND] [-increasing|-decreasing] filePattern ?filePattern ...?
PURPOSE
Print to stdout a sorted listing based on the pw.x output files, where each reported line consists of the output filename and the value extracted from the output file via the -by option, which is the criterion used for sorting.
EXAMPLE
The command:
::pwtk::pwo::listingPrint -by energy -increasing relax.*out
prints to stdout:
relax.rot_X-35_Z-40.out -229.09690231
relax.rot_X-35_Z40.out -229.09687168
relax.rot_X-35_Z35.out -229.09664108
relax.rot_X-35_Z-45.out -229.09628525
relax.rot_X-35_Z45.out -229.09617450
.... ...
where the numbers correspond to total energies.
OPTIONS
- -by CRITERIA ... by which criterion to sort (possibilities are energy, force, press, dipole, or user supplied COMMAND; defualt = energy); COMMAND specified with the -by option must be of the form analogous to ::pwtk::pwo::totene
- -increasing ... sort in increasing order
- -decreasing ... sort in decreasing order
The user COMMAND command specified by the -by option must be of the form analogous to ::pwtk::pwo::totene
ARGUMENTS
- filePattern ... a glob-style pattern for pw.x output files; it can also be a list of files
SOURCE
foreach pwo_value [eval ::pwtk::pwo::listing $args] { lassign $pwo_value pwo value ::pwtk::print [format "%-40s %s" $pwo $value] } }