path.tcl

::pwtk::path::initialize

::pwtk::path::initialize

SYNOPSIS

proc ::pwtk::path::initialize {pathFile} {

PURPOSE

Initialize the content of the NEB path file, such that neb.x considers it as a fresh path file as to force the calculation of all images.

This command is usually used only by PWTK internally.

RETURN VALUE

The content of initialized path file.

SOURCE

    set new_path  "RESTART INFORMATION
       0
       0
       0
"
    set ind 1
    foreach line [split [::pwtk::readFile $pathFile] \n] {
        if { $line != {} } {
            # replace ****************** that may appear in forces by zeros
            set line [regsub -all {\*\*\*+} $line 0.000000000000]
            if { $ind > 4 } {
                append new_path $line\n
            }
        }
        incr ind
    }
    return $new_path
}

TABLE OF CONTENTS

::pwtk::path::initialize