TABLE OF CONTENTS

::pwtk::scaleAtmPos

SYNOPSIS

proc ::pwtk::scaleAtmPos {args} {

USAGE

   ::pwtk::scaleAtmPos scale_x ?scale_y? ?scale_z? atmPos

PURPOSE

Scale given atomic positions.

ARGUMENTS

SOURCE

    if { [ llength $args] < 2 || [llength $args] > 4 } {
        ::pwtk::error "wrong number of arguments, must be:   pwtk::scaleAtmPos scale_x ?scale_y? ?scale_z? atmPos" 1
    }

    set nargs [llength $args]
    set scale(0) [lindex $args 0]
    set scale(1) $scale(0)
    set scale(2) $scale(0)
    for {set i 1} {$i<$nargs-1} {incr i} {
        set scale($i) [lindex $args $i]
    }
    set atmPos [lindex $args end]

    set result ""
    foreach line [split $atmPos \n] {   
        set len [llength $line]
        if { $len == 4 || $len == 7 } {
            lassign $line sym x y z ix iy iz
            # we multiply by 1.0 to force the use of floating-point arithmetics (scale can be expression such as 1/2)
            append result [format $::pwtk::fmt_atmPos($len) \
                               $sym [expr $x * 1.0*$scale(0)] [expr $y * 1.0*$scale(1)] [expr $z * 1.0*$scale(2)] $ix $iy $iz]
        }
    }
    return $result
}