fdf-updates, allow fixing block-log output, added block-line-count and is-block
The fdf-infrastructure is default to create log-output files. However, these
log-files are not directly usable as input for subsequent siesta runs.
The reason was that blocks *only* wrote out %endblock to the log if
fdf_bline was called until it failed, i.e. to the end of the block.
And currently many places in siesta was reading based on another integer
input. Secondly, the fdf_defined opened a block which isn't necessary.
The solution is divided into a few things, parenthesis is the interface:
fdf_isblock: (label)
Added this routine to check whether a label is defined as a block.
Currently there may be inconsistencies if the label is used both as
block and label, however one can then programatically decide.
This routine is now used in fdf_defined because it removes the call
to fdf_block (which opens the block).
Writes
#:block? <label> T/F
to log.
fdf_bclose: (block_fdf)
Added routine to loop the remaining lines in the block. This is never necessary
unless one wants the log-file to be complete in terms of re-use.
I.e. if one reads all lines in the block via:
do while ( fdf_bline(bfdf, pline) )
...
end do
there is no need for fdf_bclose. However, with
n = fdf_get('LabelSize', 0)
if ( n > 0 .and. fdf_block('Label', bfdf) ) then
do i = 1, n
if ( fdf_bline(bfdf, pline) ) then
...
end if
end do
end if
call fdf_bclose(bfdf)
it is required to use fdf_bclose to close the block in the log.
fdf_block_linecount: (label, morph?)
Added routine to count the number of lines in a block.
If morph is not specified, any line counts as a valid line.
If morph is present a match will be done for each line, and if
accepted it counts as a line.
For instance in AtomicCoordinatesAndAtomicSpecies one would do:
na = fdf_block_linecount('AtomicCoordinatesAndAtomicSpecies', 'vvvi')
Note that this routine will suppress writing to the log file. The only thing
that is written to the log-file is:
#:block-line-count? <label> (morph?) N
Secondly, all log-output that does not result in a valid input line is
prefixed with '#:'
This was the case for fdf_bbackspace which simply wrote out "(Backspace to..."
Now it writes: "#:(Backspace to..."
Also fixed in fdf_defined.
Signed-off-by: Nick Papior <email address hidden>
