TABLE OF CONTENTS

::pwtk::shiftAtmPos

SYNOPSIS

proc ::pwtk::shiftAtmPos {dx dy dz atmPos} {

PURPOSE

Displace given atomic coordinates by ($dx,$dy,$dz) vector.

ARGUMENTS

SOURCE

    set result ""
    foreach line [split $atmPos \n] {   
        set len [llength $line]
        if { $len == 4 || $len == 7 } {
            set sym [lindex $line 0]
            set x   [lindex $line 1]
            set y   [lindex $line 2]
            set z   [lindex $line 3]    
            set ix  [lindex $line 4]    
            set iy  [lindex $line 5]    
            set iz  [lindex $line 6]    
            # we multiply $dx by 1.0 to force the use of floating-point arithmetics
            append result [format "%3s   %15.10f %15.10f %15.10f   %3s%3s%3s\n" \
                               $sym [expr $x + 1.0*$dx] [expr $y + 1.0*$dy] [expr $z + 1.0*$dz] $ix $iy $iz]
        }
    }
    return $result
}