TABLE OF CONTENTS

::pwtk::ATOMIC_POSITIONS_math_parser

SYNOPSIS

proc ::pwtk::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 only coordinates (columns 2,3,4) are math-parsed.

RETURN VALUE

Nicely formated ATOMIC_POSITIONS card as, e.g.: 

          atom1 x1 y1 z1 if_pos1(x) if_pos1(y) if_pos1(z)
          atom2 x2 y2 z2
          ...

If $content correspond to neb.x POSITIONS card, it returns, e.g.: 

      FIRST_IMAGE
      ATOMIC_POSITIONS (unit)
          atom1 x1 y1 z1 if_pos1(x) if_pos1(y) if_pos1(z)
          atom2 x2 y2 z2
          ...
      ...

SOURCE

    variable fmt_atmPos
    
    set charge 0
    set parsedContent ""
    foreach line [split [::pwtk::skipEmptyLines $content] \n] {

        # check if we have path-calculation

        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 [::pwtk::input::cardGetFlags ATOMIC_POSITIONS]\n"
            }
            FIRST_IMAGE -
            INTERMEDIATE_IMAGE - 
            LAST_IMAGE -
            ATOMIC_POSITIONS* {
                # atomic positions specified using the new neb.x format 
                append parsedContent ${line}\n
                set charge 0
            }
            TOTAL_CHARGE {
                # neb.x TOTAL_CHARGE card
                append parsedContent ${line}\n
                set charge 1
            }
            default {
                set len [llength $line]
                if { ! $charge } {
                    if { $len != 4 && $len != 7 } {
                        ::pwtk::error "wrong number of fields, $len, in ATOMIC_POSITIONS card, must be 4 or 7, while reading ATOMIC_POSITIONS\n$content" 1
                    }

                    lassign $line atmSymb x y z ifx ify ifz
                    set x [::pwtk::mathParser $x]
                    set y [::pwtk::mathParser $y]
                    set z [::pwtk::mathParser $z]
                    
                    if { $len == 7 } {
                        append parsedContent [format $fmt_atmPos(7) $atmSymb $x $y $z $ifx $ify $ifz]
                    } else {
                        append parsedContent [format $fmt_atmPos(4) $atmSymb $x $y $z]
                    }
                } else {
                    append parsedContent $line\n
                }
            }                   
        }
    }       
    return $parsedContent
}