10-09-2009
Hi,
thank you for the fast help! This is pretty much, what the output should be. The only thing is the mean value. So, in the first line should be -1.5 in the 5th column (-1+(-2))/2=-1.5. Meaning, always, when both values are minus or plus, a mean value should be calculated.
So the output should look like:
A B C D -1.5 0
I J K L +1
M N O P -6
Could we do that?
Thanx again :-)
Christine
---------- Post updated at 09:46 AM ---------- Previous update was at 09:30 AM ----------
One more question: Would it be also possible with an awk script? I am much more familiar with awk than with perl ;-)
Thanx a lot,
Christine
---------- Post updated at 12:26 PM ---------- Previous update was at 09:46 AM ----------
Okay, I post my original file:
ATOM 0 BB SER 1 0 -31.958 -25.125 -11.061 1.00 0.00 -0.8
ATOM 1 BB GLY 1 1 -32.079 -26.085 -14.466 1.00 0.00 -0.4
ATOM 2 BB VAL 1 2 -36.455 -21.265 -15.792 1.00 0.00 4.2
ATOM 3 BB SER 1 3 -37.401 -20.877 -19.029 1.00 0.00 -0.8
ATOM 4 BB ALA 1 4 -42.701 -21.232 -18.584 1.00 0.00 1.8
ATOM 5 BB VAL 1 5 -47.498 -23.718 -18.979 1.00 0.00 4.2
ATOM 6 BB THR 1 6 -47.989 -24.426 -21.973 1.00 0.00 -0.7
ATOM 7 BB ALA 1 7 -46.376 -27.080 -22.868 1.00 0.00 1.8
ATOM 8 BB VAL 1 8 -44.852 -28.570 -20.796 1.00 0.00 4.2
If the values in the last column are both postive or both negative, then I want to calculate the mean value and write out only the line that originally contained the first value. If the values are different concerning plus/minus I leave them as they are. So in this case the output should be:
ATOM 0 BB SER 1 0 -31.958 -25.125 -11.061 1.00 0.00 -0.6
ATOM 2 BB VAL 1 2 -36.455 -21.265 -15.792 1.00 0.00 4.2
ATOM 3 BB SER 1 3 -37.401 -20.877 -19.029 1.00 0.00 -0.8
ATOM 4 BB ALA 1 4 -42.701 -21.232 -18.584 1.00 0.00 3.0
ATOM 6 BB THR 1 6 -47.989 -24.426 -21.973 1.00 0.00 -0.7
ATOM 7 BB ALA 1 7 -46.376 -27.080 -22.868 1.00 0.00 3.0
I think, the Perl script would work, I just cannot adapt it to my file :-)
I am really thankful for any help!
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