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Not-so-simple sorting

 
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# 1  
Old 01-26-2010
Data Not-so-simple sorting
Hi Everyone,

I've got 2 problems which I'm hoping your collective brains can help me solve....

problem 1

I have a sorting problem. I have a list of data where three lines must always be kept together (for any chemistry geeks out there, the lines are the coordinates of a molecule made of 3 atoms). I now need to sort this data so that all the C O O lines appear first, and then the Q, N, N.

Basically I need a command or script which will pick out and remove a line beginning with "Q" AND the following 2 lines and write these at the bottom of the remaining C O O data.

example of my data:
Code:
C     -6.6648962     -10.686781     -14.724705
O     -5.6031028     -10.16189     -14.96612
O     -7.7266896     -11.211673     -14.483289
C     2.2802657     -13.111199     -10.25135
O     1.8669079     -13.244478     -10.467101
O     2.6936234     -12.977919     -10.0356
C     12.745019     -7.427413     -28.8138
O     11.614445     -7.4578337     -29.240502
O     13.875593     -7.3969922     -28.387098
C     -6.661843     -13.201875     -11.134106
O     -6.6388564     -13.177452     -9.925771
O     -6.6848296     -13.226298     -12.34244
Q     -15.827417     5.6858957     15.800936
N     -15.940673     5.236937     16.044549
N     -15.714161     6.1348545     15.557323
C     -0.3101226     -13.651874     -27.180986
O     -1.3280167     -13.360691     -26.597632
O     0.70777149     -13.943057     -27.764339

Basically I want the 3 Q N N lines to be moved from the middle of the above list to the end.

Next problem

I would like for each pair of "O" lines, to copy these lines underneath the original O ones and give them the names D1 and D2

ie for every
Code:
C  1 2 3
O  4 5 6
O  6 7 8

to get
Code:
C   1 2 3
O   4 5 6
O   6 7 8
D1  4 5 6
D2  6 7 8

Any help is much appreciated as I've been using excel so far and the lists of data I need to manipulate are now too long for this!
Last edited by Scott; 01-26-2010 at 02:26 PM.. Reason: Added code tags
# 2  
Old 01-26-2010
Code:
awk ' $0 ~ "^[CO]" { print > "COO" } $0 ~ "^[QN]" { print > "QNN" } ' file
cat COO QNN > file

# 3  
Old 01-26-2010
And for the 2nd question Smilie:
Code:
awk '
/^O/{print; $1="D1"; s=$0
  getline
  print; $1="D2"; $0=s ORS $0
}
1' file

# 4  
Old 01-26-2010
Thanks for the help. That works great.

What if I had a third group to sort called Q O O? I've tried extending your awk command:
Code:
awk ' $0 ~ "^[CO]" { print > "COO" } $0 ~ "^[QN]" { print > "QNN" } $0 ~ "^[QO]" { print > "QOO" }' file
cat COO QNN QOO> file

but it doesn't sort the three lines in order this time. Am I missing something? Is awk looking for a pattern in the first symbol in the column data?

Thanks for the help
Last edited by Scott; 01-26-2010 at 02:27 PM.. Reason: Please use code tags
 
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