TABLE OF CONTENTS

::pwtk::ATOMIC_SPECIES_math_parser

SYNOPSIS

proc ::pwtk::ATOMIC_SPECIES_math_parser {content} {

PURPOSE

Specially supplied math-parser for ATOMIC_SPECIES card to yield nicely formated output.

RETURN VALUE

Nicely formated ATOMIC_SPECIES card.

SOURCE

    variable fmt_atmPos
    
    set charge 0
    set result ""

    set species [split [::pwtk::skipEmptyLines $content] \n]

    # get the max length of symb & mass number
    set sl 0
    set ml 0
    foreach line $species {
        if { ! [::pwtk::is_comment $line] } {
            lassign $line symb mass
            if {[string length $symb] > $sl} {
                set sl [string length $symb]
            }
            set mass [evalExpr $mass]
            if {[string length $mass] > $ml} {
                set ml [string length $mass]
            }
        }
    }
    # nicely format
    foreach line $species {
        if { [::pwtk::is_comment $line] } {
            append result [string trim $line]\n
            continue
        }
        if { [llength $line] != 3 } {
            ::pwtk::error "wrong format of the ATOMIC_SPECIES card. Each line must consists of 3 columns, but got:\n\n$content" 1
        }

        lassign $line symb mass ppFile

        if { ! [is_double $mass] } {
            ::pwtk::error "expected a number for atomic mass, but got $mass" 1
        }
        
        append result [format {%-4s%-*s  %-*s  %s} { } $sl $symb $ml [evalExpr $mass] $ppFile]\n
    }
    return $result
}