nebi.tcl

::pwtk::nebi::addImage

::pwtk::nebi::addImage

SYNOPSIS

proc ::pwtk::nebi::addImage {args} {

USAGE

   ::pwtk::nebi::addImage ?-before | -after? index imageData

PURPOSE

Add a new image to the POSITIONS card. If the first image is being added, the if-pos fields of the incoming first image will be used.

OPTIONS

-before ... add a new image before the index-th image (this is default)
-after ... add a new image after the index-th image

ARGUMENTS

index --- the index of the reference image
imageData -- image-data specs for the new image consisting of ATOMIC_POSITIONS and, optionally, TOTAL_CHARGE cards.

EXAMPLE

   ::pwtk::nebi::addImage -before 1 {
       ATOMIC_POSITIONS
         H 0.0 0.0 0.0   0 0 0
         H 0.0 0.0 0.7   0 0 1
       TOTAL_CHARGE
         0.0
   }

SOURCE

    set narg 2
    set usage   "?-before | -after? index imageData"
    set options {
        {before "add image before the index-th image"}
        {after  "add image after the index-th image"}
    }
    ::pwtk::parseOpt_
    if { $opt(before) && $opt(after) } {
        ::pwtk::error "exclusive -before & -after options specified" 1
    }
    if { $opt(before) + $opt(after) == 0 } {
        # -before is default
        set opt(before) 1
    }

    lassign $args index imageData

    set nimage [::pwtk::nebi::getNImages]    
    set index  [::pwtk::parseIndex1 $index $nimage]
    
    # transform -after to -before
    if { $opt(after) } {
        set index [expr max(1,$index+1)]
    }

    # for -before, index must be within [1,nimage+1]
    set index [expr max(1,min($index,$nimage+1))]
    
    # store POSITIONS to data array
    ::pwtk::nebi::positions2data_ data

    # shift im to im+1
    for {set im $nimage} {$im >= $index} {incr im -1} {
        set im1 [expr $im + 1]
        set data(unit,$im1)   $data(unit,$im)
        if { [info exist data(charge,$im)] } {
            set data(charge,$im1) $data(charge,$im)
        }
        for {set ia 1} {$ia <= $data(nat)} {incr ia} {
            foreach e {sy x y z ix iy iz} {
                set data($e,$im1,$ia) $data($e,$im,$ia)
            }
        }
    }

    # insert image
    set nat [::pwtk::nebi::image2data_ $imageData image]
    if { $nimage } {
        if { $nat != $data(nat) } {
            ::pwtk::error "wrong number of atoms in imageData ($nat), but should be $data(nat)" 1
        }
    } else {
        # only this image exist; set data(nat)
        set data(nat) $nat
    }

    set data(unit,$index) $image(unit)
    for {set ia 1} {$ia <= $data(nat)} {incr ia} {
        foreach e {sy x y z ix iy iz} {
            set data($e,$index,$ia) $image($e,$ia)
        }
    }
    if { [info exist image(charge)] } {
        set data(charge,$index) $image(charge)
    }    
    incr data(nimages)

    # load new data into the POSITIONS card
    POSITIONS [::pwtk::nebi::data2positions_ data]
}

TABLE OF CONTENTS

::pwtk::nebi::addImage