I have a CSV file with this format:
ATOM,3662,H,VAL,A,257,6.111,31.650,13.338,1.00,0.00,H ATOM,3663,HA,VAL,A,257,3.180,31.995,13.768,1.00,0.00,H ATOM,3664,HB,VAL,A,257,4.726,32.321,11.170,1.00,0.00,H ATOM,3665,HG11,VAL,A,257,2.387,31.587,10.892,1.00,0.00,H
And I would like to format it according to PDB standards (fixed position):
ATOM 3662 H VAL A 257 6.111 31.650 13.338 1.00 0.00 H
ATOM 3663 HA VAL A 257 3.180 31.995 13.768 1.00 0.00 H
ATOM 3664 HB VAL A 257 4.726 32.321 11.170 1.00 0.00 H
ATOM 3665 HG11 VAL A 257 2.387 31.587 10.892 1.00 0.00 H
One can consider that everything is right-justified except for the first and the third column. The first is not a problem. The third however, it is left-justified when it length is 1-3 but shifted one position to the left when it is 4.
I have this AWK one-liner that almost does the trick:
awk -F, 'BEGIN {OFS=FS} {if(length($3) == 4 ) {pad=" "} else {pad=" "}} {printf "%-6s%5s%s%-4s%4s%2s%4s%11s%8s%8s%6s%6s%12s\n", $1, $2, $pad, $3, $4, $5, $6, $7, $8, $9, $10, $11, $12}' < 1iy8_min.csv
Except for two things:
1) The exception of the third column. I was thinking about adding a condition which changes the padding before the third column according to the field length, but I cannot get it to work (the idea is illustrated in the above one-liner).
2) The other problem is that if there are no spaces between the fields, the padding does not work at all.
ATOM 3799 HH TYR A 267 -5.713 16.149 26.838 1.00 0.00 H
HETATM 3801 O7N NADA12688.285 19.839 10.489 1.00 20.51 O
In the above example, the second line should be:
HETATM 3801 O7N NAD A1268 8.285 19.839 10.489 1.00 20.51 O
But because there is no space between fields 5 and 6, everything gets shuffled. It think that A1268 is perceived as being one field. Maybe because the default awk delimiter seems to be a blank space. Is it possible to make it position-dependent?
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