TABLE OF CONTENTS

::pwtk::ATOMIC_POSITIONS_math_parser

SYNOPSIS

proc ::pwtk::pwi::ATOMIC_POSITIONS_math_parser {content} {

PURPOSE

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

There can be 4 or 7 columns, but we math-parse only coordinates (columns 2,3,4).

SOURCE

    set unit [::pwtk::input::cardGetFlags ATOMIC_POSITIONS]
    
    set parsedContent ""
    foreach line [split [::pwtk::skipEmptyLines $content] \n] {

        # check if we have path-calculation
        #set word [string tolower [lindex $line 0]]
        set word [lindex $line 0]
        switch -glob -- $word {
            first_image* - 
            intermediate_image* - 
            last_image* {
                # atomic positions specified using the old pw.x format 
                append parsedContent [string toupper ${line}]\n
                append parsedContent ATOMIC_POSITIONS $unit\n
            }
            FIRST_IMAGE -
            INTERMEDIATE_IMAGE - 
            LAST_IMAGE -
            ATOMIC_POSITIONS* {
                # atomic positions specified using the new neb.x format 
                append parsedContent ${line}\n
            }       
            default {
                set len [llength $line]
                if { $len != 4 && $len != 7 } {
                    ::pwtk::error "wrong number of fields, $len, in ATOMIC_POSITIONS card, must be 4 or 7, while reading 
ATOMIC_POSITIONS
$content" 1
                }
                
                set atmSymb [lindex $line 0]
                set x       [::pwtk::mathParser [lindex $line 1]]
                set y       [::pwtk::mathParser [lindex $line 2]]
                set z       [::pwtk::mathParser [lindex $line 3]]
                
                if { $len == 7 } {
                    set ifx [lindex $line 4]
                    set ify [lindex $line 5]
                    set ifz [lindex $line 6]
                    append parsedContent [format "  %-4s   %16.12f %16.12f %16.12f   %1d  %1d  %1d\n" $atmSymb $x $y $z $ifx $ify $ifz]
                } else {
                    append parsedContent [format "  %-4s   %16.12f %16.12f %16.12f\n" $atmSymb $x $y $z]
                }
            }                   
        }
    }       
    return $parsedContent
}