TABLE OF CONTENTS
::pwtk::pwi::substituteAtoms
SYNOPSIS
proc ::pwtk::pwi::substituteAtoms {args} {
USAGE
::pwtk::pwi::substituteAtoms index1 newType1 ?index2 newType2? ...
PURPOSE
Substitute specified atoms in ATOMIC_POSITIONS with new atomic types. The first atom has index 1.
ARGUMENTS
- args -- atom-index & new-atom-type list in the following format: ind1 newType1 ind2 newType 2 ...
SOURCE
foreach {ind type} [concat {*}$args] { print "ind=$ind type=$type" ::pwtk::pwi::substituteAtom $ind $type } return [::pwtk::pwi::getAtmPos] }