TABLE OF CONTENTS
::pwtk::nebi::substituteAtoms
SYNOPSIS
proc ::pwtk::nebi::substituteAtoms {args} {
USAGE
::pwtk::nebi::substituteAtoms atomIndex1 newType1 ?atomIndex2 newType2 ...?
or
::pwtk::nebi::substituteAtoms { atomIndex1 newType1 ?atomIndex2 newType2 ...? }
PURPOSE
Substitute specified atoms in all ATOMIC_POSITIONS cards with new atomic types. The first atom has index 1.
ARGUMENTS
- args -- atom-index & new-atom-type list in the following format: atomIndex1 newType1 atomIndex2 newType2 ...
EXAMPLE
::pwtk::nebi::substituteAtoms 1 Li 2 O
SOURCE
foreach {ind type} [concat {*}$args] { ::pwtk::nebi::substituteAtom $ind $type } return [::pwtk::input::cardGetContent POSITIONS] }