Hello,
I have files like this (Si.in):
'Si' : spsymb
'silicon' : spname
-14.0000 : spzn
51196.73454 : spmass
0.534522E-06 2.2000 47.8169 400 : rminsp, rmt, rmaxsp, nrmt
7 : nstsp
1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore
2 0 1 2.00000 T
2 1 1 2.00000 T
2 1 2 4.00000 T
3 0 1 2.00000 F
3 1 1 1.00000 F
3 1 2 1.00000 F
1 : apword
0.1500 0 F : apwe0, apwdm, apwve
0 : nlx
2 : nlorb
0 2 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
1 2 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
that I would like to extract into files like this
(Si_symb_etc.txt):
spsymb spname spzn spmass rminsp rmt rmaxsp nrmt
'Si' 'silicon' -14.0000 51196.73454 0.534522E-06 2.2000 47.8169 400
(Si_states.txt):
nsp, lsp, ksp, occsp, spcore
1 0 1 2.00000 T
2 0 1 2.00000 T
2 1 1 2.00000 T
2 1 2 4.00000 T
3 0 1 2.00000 F
3 1 1 1.00000 F
3 1 2 1.00000 F
(Si_lo.txt):
apword apwe0, apwdm, apwve nlx nlorb lorbl lorbord lorbe0 lorbdm lorbve
1 0.1500 0 F 0 2 0 2 0.1500 0 F
1 0.1500 0 F 0 2 0 2 0.1500 1 F
1 0.1500 0 F 0 2 1 2 0.1500 0 F
1 0.1500 0 F 0 2 1 2 0.1500 1 F
I am able to generate an approximation to Si_symb_etc.txt:
spsymb spname spzn spmass rminsp rmt rmaxsp nrmt
'Si' 'silicon' -14.0000 51196.73454 0.534522E-06 2.2000 47.8169 400
using
@(collect)
@ (some)
@spsymb : spsymb
@spname : spname
@spzn : spzn
@spmass : spmass
@rminsp @rmt @rmaxsp @ nrmt : rminsp, rmt, rmaxsp, nrmt
@ (end)
@(end)
@(output)
spsymb spname spzn spmass rminsp rmt rmaxsp nrmt
@spsymb @spname @spzn @spmass @rminsp @rmt @rmaxsp @nrmt
@(end)
but I don't see how to remove the unwanted spaces after spzn.
For the other two outputs I don't see how to isolate the wanted parts of
the input file. I am using TXR 283.
I appreciate any help you can offer.
Thanks,
Roger
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