ygordc
(usa Debian)
Enviado em 20/03/2022 - 23:30h
Boa noite pessoal,
Primeiramente ja agradeço a atenção de voces
Vou postar aqui
Este é o arquivo original que preciso alterar, preciso apenas dos valores acima de 0.0 separados por seus states
obs ( são 370 arquivos com 40 states cada, por isso a necessidade do script, apenas para exemplificar coloquei até o state 10, para que os senhores consigam me ajudar )
--------------------------------------------
CIS-EXCITED STATES (SINGLETS)
STATE 1: E= 0.090038 au 2.450 eV 19761.2 cm**-1
50a -> 55a : 0.132262 (c= -0.36367774)
53a -> 55a : 0.812800 (c= 0.90155409)
STATE 2: E= 0.110977 au 3.020 eV 24356.5 cm**-1
47a -> 59a : 0.018200 (c= 0.13490770)
50a -> 59a : 0.036119 (c= -0.19004881)
52a -> 56a : 0.026559 (c= -0.16296896)
53a -> 54a : 0.739599 (c= -0.85999918)
53a -> 56a : 0.070135 (c= -0.26482941)
53a -> 59a : 0.016325 (c= 0.12776924)
STATE 3: E= 0.116837 au 3.179 eV 25642.7 cm**-1
43a -> 57a : 0.031673 (c= -0.17796899)
46a -> 56a : 0.011604 (c= 0.10772217)
46a -> 63a : 0.021484 (c= 0.14657320)
48a -> 54a : 0.343012 (c= 0.58567203)
48a -> 56a : 0.054579 (c= 0.23362063)
48a -> 59a : 0.014266 (c= -0.11943953)
48a -> 63a : 0.015408 (c= 0.12412857)
50a -> 55a : 0.018532 (c= -0.13613391)
53a -> 57a : 0.408578 (c= -0.63920080)
STATE 4: E= 0.120385 au 3.276 eV 26421.5 cm**-1
43a -> 57a : 0.033477 (c= -0.18296843)
46a -> 56a : 0.011597 (c= -0.10769033)
46a -> 59a : 0.011064 (c= -0.10518505)
46a -> 63a : 0.016126 (c= -0.12698814)
48a -> 54a : 0.330767 (c= -0.57512373)
48a -> 56a : 0.036639 (c= -0.19141269)
48a -> 59a : 0.036668 (c= 0.19148880)
53a -> 57a : 0.436116 (c= -0.66039051)
STATE 5: E= 0.126849 au 3.452 eV 27840.0 cm**-1
45a -> 54a : 0.070600 (c= 0.26570622)
45a -> 56a : 0.070102 (c= -0.26476866)
45a -> 59a : 0.037996 (c= -0.19492600)
45a -> 61a : 0.086083 (c= -0.29339881)
45a -> 64a : 0.107306 (c= -0.32757526)
46a -> 54a : 0.194725 (c= -0.44127628)
46a -> 56a : 0.038244 (c= 0.19556032)
46a -> 59a : 0.033911 (c= 0.18414830)
46a -> 61a : 0.077369 (c= 0.27815238)
46a -> 64a : 0.119180 (c= 0.34522405)
48a -> 56a : 0.044350 (c= -0.21059555)
48a -> 61a : 0.024170 (c= -0.15546742)
48a -> 63a : 0.012611 (c= -0.11229664)
48a -> 64a : 0.017169 (c= -0.13103104)
STATE 6: E= 0.138585 au 3.771 eV 30415.8 cm**-1
45a -> 54a : 0.088338 (c= -0.29721708)
45a -> 59a : 0.014431 (c= 0.12012734)
46a -> 54a : 0.070296 (c= -0.26513428)
46a -> 56a : 0.031365 (c= -0.17710286)
46a -> 63a : 0.010089 (c= -0.10044228)
47a -> 55a : 0.370648 (c= -0.60880833)
47a -> 57a : 0.013783 (c= 0.11740176)
47a -> 62a : 0.010679 (c= -0.10334024)
48a -> 59a : 0.071305 (c= -0.26703060)
48a -> 63a : 0.106657 (c= -0.32658435)
50a -> 55a : 0.126825 (c= -0.35612449)
STATE 7: E= 0.139661 au 3.800 eV 30652.1 cm**-1
44a -> 61a : 0.015042 (c= -0.12264606)
45a -> 55a : 0.016170 (c= -0.12716319)
48a -> 55a : 0.417464 (c= 0.64611437)
49a -> 58a : 0.055488 (c= -0.23555792)
51a -> 60a : 0.013862 (c= -0.11773675)
52a -> 54a : 0.086988 (c= 0.29493789)
52a -> 56a : 0.239934 (c= -0.48983064)
53a -> 56a : 0.032381 (c= 0.17994772)
53a -> 59a : 0.022223 (c= 0.14907309)
STATE 8: E= 0.140805 au 3.831 eV 30903.1 cm**-1
43a -> 55a : 0.022039 (c= 0.14845445)
43a -> 62a : 0.010939 (c= -0.10458897)
45a -> 54a : 0.097577 (c= -0.31237265)
45a -> 59a : 0.016654 (c= 0.12904938)
46a -> 54a : 0.073708 (c= -0.27149140)
46a -> 56a : 0.032162 (c= -0.17933695)
46a -> 61a : 0.010247 (c= -0.10122570)
47a -> 55a : 0.140473 (c= 0.37479768)
47a -> 57a : 0.017185 (c= -0.13109230)
47a -> 62a : 0.018771 (c= 0.13700867)
48a -> 59a : 0.069226 (c= -0.26310777)
48a -> 63a : 0.087903 (c= -0.29648447)
50a -> 55a : 0.093739 (c= 0.30616749)
50a -> 62a : 0.045628 (c= -0.21360795)
53a -> 55a : 0.010712 (c= 0.10349812)
53a -> 57a : 0.016685 (c= -0.12917224)
53a -> 62a : 0.165506 (c= 0.40682435)
STATE 9: E= 0.141533 au 3.851 eV 31063.0 cm**-1
44a -> 61a : 0.014336 (c= -0.11973184)
45a -> 55a : 0.013006 (c= 0.11404591)
48a -> 55a : 0.432829 (c= -0.65789703)
48a -> 57a : 0.020743 (c= -0.14402447)
49a -> 58a : 0.068653 (c= -0.26201627)
50a -> 54a : 0.011355 (c= 0.10655755)
52a -> 54a : 0.079637 (c= 0.28219983)
52a -> 56a : 0.232238 (c= -0.48191118)
53a -> 56a : 0.015911 (c= 0.12613889)
STATE 10: E= 0.142388 au 3.875 eV 31250.5 cm**-1
47a -> 60a : 0.021105 (c= 0.14527651)
50a -> 59a : 0.015454 (c= 0.12431387)
50a -> 60a : 0.157723 (c= -0.39714370)
51a -> 54a : 0.215728 (c= -0.46446535)
51a -> 56a : 0.071100 (c= -0.26664584)
51a -> 59a : 0.166282 (c= -0.40777686)
51a -> 60a : 0.022142 (c= -0.14880199)
51a -> 61a : 0.022370 (c= 0.14956762)
51a -> 63a : 0.033928 (c= 0.18419594)
52a -> 56a : 0.014597 (c= 0.12081606)
53a -> 59a : 0.044914 (c= 0.21192948)
53a -> 60a : 0.179818 (c= -0.42404935)
----------------------------------------
ao executar o comando (
grep -F -v '0.0' 1.txt ) eu consigo a saida abaixo, porem os states que possuem 0.0 na numeração tambem são afetados pelo comando ,e preciso deles no arquivo final, existem alguma forma de ignorar toda linha que tiver STATE ? utilizando grep ou algum outro comando de manipulação de texto.
neste exeplo o state 1 , e o 5 foram afetados pois tinham 0.0 em sua numeração
---------------------------------------------------------------
CIS-EXCITED STATES (SINGLETS)
50a -> 55a : 0.132262 (c= -0.36367774)
53a -> 55a : 0.812800 (c= 0.90155409)
STATE 2: E= 0.110977 au 3.020 eV 24356.5 cm**-1
53a -> 54a : 0.739599 (c= -0.85999918)
STATE 3: E= 0.116837 au 3.179 eV 25642.7 cm**-1
48a -> 54a : 0.343012 (c= 0.58567203)
53a -> 57a : 0.408578 (c= -0.63920080)
STATE 4: E= 0.120385 au 3.276 eV 26421.5 cm**-1
48a -> 54a : 0.330767 (c= -0.57512373)
53a -> 57a : 0.436116 (c= -0.66039051)
45a -> 64a : 0.107306 (c= -0.32757526)
46a -> 54a : 0.194725 (c= -0.44127628)
46a -> 64a : 0.119180 (c= 0.34522405)
STATE 6: E= 0.138585 au 3.771 eV 30415.8 cm**-1
47a -> 55a : 0.370648 (c= -0.60880833)
48a -> 63a : 0.106657 (c= -0.32658435)
50a -> 55a : 0.126825 (c= -0.35612449)
STATE 7: E= 0.139661 au 3.800 eV 30652.1 cm**-1
48a -> 55a : 0.417464 (c= 0.64611437)
52a -> 56a : 0.239934 (c= -0.48983064)
STATE 8: E= 0.140805 au 3.831 eV 30903.1 cm**-1
47a -> 55a : 0.140473 (c= 0.37479768)
53a -> 62a : 0.165506 (c= 0.40682435)
STATE 9: E= 0.141533 au 3.851 eV 31063.0 cm**-1
48a -> 55a : 0.432829 (c= -0.65789703)
52a -> 56a : 0.232238 (c= -0.48191118)
STATE 10: E= 0.142388 au 3.875 eV 31250.5 cm**-1
50a -> 60a : 0.157723 (c= -0.39714370)
51a -> 54a : 0.215728 (c= -0.46446535)
51a -> 59a : 0.166282 (c= -0.40777686)
53a -> 60a : 0.179818 (c= -0.42404935)
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