TABLE OF CONTENTS

::pwtk::pwi::substituteAtom

SYNOPSIS

proc ::pwtk::pwi::substituteAtom {atomIndex newType} {

PURPOSE

Substitute a specified atom in ATOMIC_POSITIONS with a new atomic type. The first atom has index 1.

ARGUMENTS

SOURCE

    set lenUnit [::pwtk::input::cardGetFlags ATOMIC_POSITIONS]
    set atmPos  [::pwtk::purifyCoor [::pwtk::input::cardGetContent ATOMIC_POSITIONS]]

    set ind 1
    set new_atmPos ""
    foreach line [split $atmPos \n] {
        if { $atomIndex == $ind } {
            append new_atmPos "$newType [lrange $line 1 end]\n"
        } else {
            append new_atmPos $line\n
        }
        incr ind
    }

    ATOMIC_POSITIONS $lenUnit [::pwtk::purifyCoor $new_atmPos]

    return [::pwtk::pwi::getAtmPos]
}