TABLE OF CONTENTS

::pwtk::pwo::toteneLine

SYNOPSIS

proc ::pwtk::pwo::toteneLine {file {index end}} {

PURPOSE

Extract an index-th total-energy line from PW-output. Index can be "end", or digital number (first energy has an index of 0).

ARGUMENTS

SOURCE

    pwtk::lineread line $file {
        if { [regexp {^!} $line] } {
            lappend eneLineList $line
        }
    }
    if { ! [info exists eneLineList] } {
        ::pwtk::error "no ^! (i.e. total energy) line found in output file: $file"
        set eneLineList {}
    }
    return [lindex $eneLineList $index]
}