nebi.tcl

::pwtk::nebi::getImageAtmPos

::pwtk::nebi::getImageAtmPos

SYNOPSIS

proc ::pwtk::nebi::getImageAtmPos {args} {

USAGE

   ::pwtk::nebi::getImageAtmPos [-k -if_pos] index

OPTIONS

-k ... prepend the coordinates with the "ATOMIC_POSITIONS (unit)" line
-if_pos ... add "if_pos(1) if_pos(2) if_pos(3)" fields of the 1st image to the coordinates

PURPOSE

Return the atomic positions of the requested explicitly specified image with ATOMIC_POSITIONS in the neb.x input.

REMARK

::pwtk::nebi::getImageAtmPos is not related to the "num_of_images" variable!

ARGUMENTS

index -- index of image to return (index can be also "first" and "last"; the 1st image has index of 1)

RETURN VALUE

If -k option is specified, then getImageAtmPos returns atomic positions with the keyword line:

     ATOMIC_POSITIONS (unit)
        AtmPos1   x1 y1 z1   [if_pos(1) if_pos(2) if_pos(3)]
        AtmPos2   x2 y2 z2   [if_pos(1) if_pos(2) if_pos(3)]
        AtmPos3   x3 y3 z3   [if_pos(1) if_pos(2) if_pos(3)]
        ....

otherwise it returns:

        AtmPos1   x1 y1 z1   [if_pos(1) if_pos(2) if_pos(3)]
        AtmPos2   x2 y2 z2   [if_pos(1) if_pos(2) if_pos(3)]
        AtmPos3   x3 y3 z3   [if_pos(1) if_pos(2) if_pos(3)]
        ....

SOURCE

    set options {
        {k      "include the ATOMIC_POSITIONS keyword line in the result"}
        {if_pos "supplement image atomic coordinates with the if_pos(:) fields from the 1st image"}
    }
    set usage ":   ::pwtk::nebi::getImageAtmPos \[-k] index"
    array set opt [::cmdline::getoptions args $options $usage]
    if { [llength $args] != 1 } {
        ::pwtk::error "Usage $usage" 1
    }
    set index [lindex $args 0]
    
    set nimages [getNImages]
    if { $nimages == 0 } {
        # no image specified
        ::pwtk::error "cannot get any image AtmPos because POSITIONS/ATOMIC_POSITIONS card is undefined" 1
    }    

    set index [image_in_range_ $index $nimages]

    set iimage 0
    set record  0
    set image {}

    foreach line [split [::pwtk::input::cardGetContent POSITIONS] \n] {
        if { [regexp {IMAGE|CHARGE} $line] } {
            if { [regexp IMAGE $line] } {
                incr iimage
            }
            set record 0
            continue
        }
        if { [regexp {ATOMIC_POSITIONS} $line] } {
            if { $iimage == $index } {
                set record 1
                if { $opt(k) } {
                    append image $line\n
                }
                continue
            }
        }
        if { $record } {
            append image $line\n
        }
    }

    if { $opt(if_pos) && $index != 1 } {
        # we need the reference atomic-positions of the 1st image to supplement the if_pos(:) fields to the atomic-coordinates
        set image [::pwtk::coorToAtmPos $image [::pwtk::nebi::getImageAtmPos first]]
    }

    return $image
}

TABLE OF CONTENTS

::pwtk::nebi::getImageAtmPos