TABLE OF CONTENTS

::pwtk::pwo::getNAtoms

SYNOPSIS

proc ::pwtk::pwo::getNAtoms {pwoFile} {

PURPOSE

Return the number of atoms (i.e. nat) from the pw.x output file.

ARGUMENTS

pwoFile -- name of pw.x output file

SOURCE

    set fid [open $pwoFile r]

    while { ! [eof $fid] } {
        #
        gets $fid line
        #
        if { [string match {*number of atoms/cell*} $line] } {
            close $fid
            return [lindex $line end]
        }
    }

    close $fid
    ::pwtk::error "$pwoFile is not a pw.x output file: number of atoms/cell record not found"
    return 0
}