TABLE OF CONTENTS
::pwtk::pwo::getStruct
SYNOPSIS
proc ::pwtk::pwo::getStruct {args} {
USAGE
::pwtk::pwo::getStruct [-k] pwoFile [index]
PURPOSE
Get the index-th structure (CELL_PARAMETERS and ATOMIC_POSITIONS) from pw.x output file, i.e.:
RETURN VALUE
If -k option is specified then it returns atomic positions with keyword line:
CELL_PARAMETERS (alat)
ax ay az
bx by bz
cx cy cz
ATOMIC_POSITIONS (alat)
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)]
....
else it return
ax ay az
bx by bz
cx cy cz
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)]
....
BEWARE
CELL_PARAMETERS card is returned only if the card is found in the PWO output file unless index==0 or index==end (in this case, the initial lattice-vectors are returned).
ARGUMENTS
- -k -- (optional) option to request to include the ATOMIC_POSITIONS and CELL_PARAMETERS lines in the result
- pwoFile -- pw.x output file
- index -- (optional, default = end) sequential index of the structure to extract. The input structure has an index of 0, while for the last reported structure a string "end" can be used.
SOURCE
return [eval ::pwtk::pwo::getStructData both $args] }