nebi.tcl

::pwtk::nebi::getImageCharge

::pwtk::nebi::getImageCharge

SYNOPSIS

proc ::pwtk::nebi::getImageCharge {args} {

USAGE

   ::pwtk::nebi::getImageCharge [-k] index

OPTIONS

-k ... prepend the "TOTAL_CHARGE" keyword

PURPOSE

Return the total_charge of the image #index (if it was specified, else an empty string is returned).

REMARK

This command is not related to the "num_of_images" variable!

ARGUMENTS

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

RETURN VALUE

If -k option is specified, then getImageCharge returns:

      TOTAL_CHARGE
      tot_charge

otherwise it returns:

      tot_charge

If TOTAL_CHARGE is not defined, an empty string is returned/

SOURCE

    set options {
        {k      "include the TOTAL_CHARGE keyword line in the result"}
    }
    set usage ":   ::pwtk::nebi::getImageCharge \[-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 charge because POSITIONS/ATOMIC_POSITIONS card is undefined" 1
    }    

    set index [image_in_range_ $index $nimages]    

    set iimage 0
    set record  0
    set charge  {}

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

    return $charge
}

TABLE OF CONTENTS

::pwtk::nebi::getImageCharge