TABLE OF CONTENTS

::pwtk::pwi::getNAtoms

SYNOPSIS

proc ::pwtk::pwi::getNAtoms {} {

PURPOSE

Return the number of atoms in the ATOMIC_POSITIONS card.

SOURCE

    set atmPos [::pwtk::input::cardGetContent ATOMIC_POSITIONS]
 
    if { [string match -nocase {*first_image*} [lindex $atmPos 0]] } {
        # path calculation
        set nat 0
        foreach line [lrange [split $atmPos \n] 1 end] {
            if { [string match -nocase *intermediate_image* $line] || [string match -nocase *last_image* $line] } {
                return $nat
            } elseif { [llength $line] == 4 || [llength $line] == 7 } {     
                incr nat
            }
        }
    } else {
        return [::pwtk::getNAtoms $atmPos]
    }
}