nebi.tcl

::pwtk::nebi::getImage

::pwtk::nebi::getImage

SYNOPSIS

proc ::pwtk::nebi::getImage {index} {

USAGE

   ::pwtk::nebi::getImage index

PURPOSE

Return the ATOMIC_POSITIONS and TOTAL_CHARGE of the index-th image.

REMARK

::pwtk::nebi::getImage 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 the index of 1)

RETURN VALUE

The specs of the index-th image from the POSITIONS card, i.e.:

     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)]
    TOTAL_CHARGE
        tot_charge

The if_pos(:) data are returned only if they exist.

SOURCE

    set nimages [getNImages]
    if { $nimages == 0 } {
        # no image specified
        ::pwtk::error "cannot get any image 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} $line] } {
            incr iimage
            set record 0
            continue
        }
        if { [regexp {ATOMIC_POSITIONS} $line] } {
            if { $iimage == $index } {
                set record 1
            }
        }
        if { $record } {
            append image $line\n
        }
    }

    return $image
}

TABLE OF CONTENTS

::pwtk::nebi::getImage