Request a script on manupilating the data. Please HELP!
Dear friends,
I'm struggling to preparing a bunch of gaussian input files, say manually. It's really a time-consuming work without any techniques. I suppose that it could be done by a smart script automatically. But I lack some basic knowledge on scripting. Please help!
My original input looks like,
the modified output should be in the following format,
Clearly to say, the script would do:
1. we would get the total line number N by "wc -l"
1. replace the numbers in third column by B1~B(N-1), respectively, and add B1~B(N-1) to the end of the file followed by the replaced number.
2. replace the numbers in the 5th column by A1~A(N-2), respectively, and add A1-A(N-2) to the end of the file followed by the replaced number.
3. replace the numbers in the 7th column by D1~D(N-3), respectively, and add D1-D(N-3) to the end of the file followed by the replaced number.
I hope I have already made a clear statement about this script. Please do me a favor. All you help will be greatly appreciated. Thank you in advanced!
ZHEN
from Shanghai, China.
Last edited by liuzhencc; 11-06-2010 at 10:55 PM..
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