TABLE OF CONTENTS
::pwtk::pwo::getAtmPosSegment
SYNOPSIS
proc ::pwtk::pwo::getAtmPosSegment {atomList pwo {index end}} {
PURPOSE
Get the requested segment of atoms from the index-th ATOMIC_POSITIONS card from the pw.x output file.
ARGUMENTS
- atomList -- list of indices of atoms to extract; the index of the first atom is 1 (list of atoms can also have a symbolic compact syntax supported by ::pwtk::parseRangeString)
- pwo -- pw.x output file
- index -- (optional, default = end) sequential index of the atomic position card to extract. The input positions have an index of 0, while for the last reported atomic positions, a string "end" can be used.
SOURCE
return [::pwtk::getAtmPosSegment $atomList [::pwtk::pwo::getAtmPos $pwo $index]] }