TABLE OF CONTENTS
::pwtk::pwo::getAtmPos
SYNOPSIS
proc ::pwtk::pwo::getAtmPos {args} {
USAGE
::pwtk::pwo::getAtmPos ?-k? pwoFile ?index?
PURPOSE
Get the index-th ATOMIC_POSITIONS card from pw.x the output file.
RETURN VALUE
If -k option is specified then it returns atomic positions with keyword line:
ATOMIC_POSITIONS (unit)
AtmPos1 x1 y1 z1 [if_pos(1) if_pos(2) if_pos(3)]
AtmPos2 x2 y2 z2 [if_pos(1) if_pos(2) if_pos(3)]
AtmPos3 x3 y3 z3 [if_pos(1) if_pos(2) if_pos(3)]
....
otherwise it returns:
AtmPos1 x1 y1 z1 [if_pos(1) if_pos(2) if_pos(3)]
AtmPos2 x2 y2 z2 [if_pos(1) if_pos(2) if_pos(3)]
AtmPos3 x3 y3 z3 [if_pos(1) if_pos(2) if_pos(3)]
....
ARGUMENTS
- -k -- (optional) option to request to include the ATOMIC_POSITIONS line in the result
- pwoFile -- pw.x output file
- index -- (optional, default = end) sequential index of the atomic positions 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 [eval ::pwtk::pwo::getStructData positions $args] }