pwi.tcl

::pwtk::pwi::ATOMIC_POSITIONS_fromPWO

::pwtk::pwi::ATOMIC_POSITIONS_fromPWO

SYNOPSIS

proc ::pwtk::pwi::ATOMIC_POSITIONS_fromPWO {pwoFile {index end}} {

PURPOSE

Load new ATOMIC_POSITIONS cards from pw.x output file.

ARGUMENTS

pwoFile -- name of pw.x output file
index -- (optional, default = end) which coordinates to load. The index of 0 indicates the first coordinates found in the pw.x output. The index for the last coordinates can be specified by string "end".

SOURCE

    ::pwtk::fileMustExist $pwoFile "pw.x output"
    set coor [::pwtk::pwo::getAtmPos -k $pwoFile $index]

    # perhaps the pwoFile is abnornal and contains no coordinates    
    if { $coor != "" } {
        ATOMIC_POSITIONS [lindex $coor 1] [::pwtk::purifyCoor $coor]
    } else {
        pwtk::warning "no coordinates found in pw.x output file: $pwoFile "
    }
    ::pwtk::pwi::setNAtoms
}

TABLE OF CONTENTS

::pwtk::pwi::ATOMIC_POSITIONS_fromPWO