pwo.tcl

::pwtk::pwo::listing

::pwtk::pwo::listing

SYNOPSIS

proc ::pwtk::pwo::listing {args} {

USAGE

    ::pwtk::pwo::listing [-by energy|force|totmag|press|dipole|COMMAND] [-increasing|-decreasing]  filePattern  ?filePattern ...?

PURPOSE

Return a sorted list, where each list element is a pair of output pw.x filename and the corresponding value extracted from the output file via the -by option, which is the criterion used for sorting.

EXAMPLE

   The command:

      ::pwtk::pwo::listing -by energy -increasing relax.*out

   returns:

      {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} ...

   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

    set options {
        {by.arg      energy  "criteria for sorting, allowed values are energy, force, totmag, press, dipole, or COMMAND"}
        {increasing          "sort in increasing order"}
        {decreasing          "sort in decreasing order"}
    }
    set usage ":   pwtk::pwo::sortFiles \[-by energy|force|press|dipole] \[-increasing|-decreasing] filelist"

    array set opt [::cmdline::getoptions args $options $usage]
    
    set sort increasing
    if { $opt(increasing) && $opt(decreasing) } {
        ::pwtk::error "both -increasing and -decreasing option specified, please use only one" 1
    } elseif { $opt(decreasing) } {
        set sort decreasing
    }    

    switch -glob -- $opt(by) {
        ene* { set cmd ::pwtk::pwo::totene }
        for* { set cmd ::pwtk::pwo::totfor }
        totmag -
        mag* { set cmd ::pwtk::pwo::totmag }
        pre* { set cmd ::pwtk::pwo::press }
        dip* { set cmd ::pwtk::pwo::dipole }
        default {
            if { [info command $opt(by)] eq {} } {
                ::pwtk::error "the \"$opt(by)\" command specified with the -by option does not exist" 1
            }
            set cmd $opt(by)
        }
    }
        
    if { [llength $args] == 1 } {
        set args {*}$args
    }
    set unsorted {}
    # construct and sort the "value pwo" list
    foreach pattern $args {
        foreach pwo [glob -nocomplain $pattern] {
            lappend unsorted [list $pwo [$cmd $pwo]]
        }
    }
    return [lsort -real -index 1 -$sort $unsorted]
}

TABLE OF CONTENTS

::pwtk::pwo::listing