Tcl script to bin a pair (phi,psi)

[programmerc]

I currently have data of this form

frame number phi psi
1 -87 65
2 -65 45
3 ... ...
4
5
...

Now, I can sort this data so that phi, psi values are ordered (from -180 to 180) and then convert this data to a histogram of the form

phi count (number of times seen)
-180 234
-179 132
-178 456
...

psi count (number of times seen)
-180 122
-179 154
-178 176
...

But this is bad, for I have two 'uncorrelated' histograms. I would like a correlated version.

Now, I would like to input the original data and output an NxN array where I bin pair values (phi,psi)

e.g.
phi psi count
-180 -180 464
-180 -179 324
-179 -180 133
...


any ideas on how to start this sort of Tcl program?

 

[Bong]

I don't understand. If phi/psi are grouped by frame how can they be individually sorted?

Anyway, a list (of lists) can be sorted with "lsort"

% set lst1 {{4 22} {-12 88} {24 94}}
{4 22} {-12 88} {24 94}
% lsort $lst1
{-12 88} {24 94} {4 22}

Note that the sorting is on the first elements of the sub-lists.
If you need to sort on the 2nd element:

% lsort -index 1 $lst1
{4 22} {-12 88} {24 94}

_________________
Bob Rashkin

 

[programmerc]

I sorted phi and psi individually in Xmgrace and plotted two histograms. That is how I obtained the individual data.

However, I would not like to look at the occurrence of dihedral pairs (phi, psi) and see the distribution of the pair.

My data looks like this:
frame phi psi
0 68.466774 -58.170494
1 75.128593 -51.646816
2 76.083946 -64.300102
3 77.578056 -76.464218
4 63.180199 -76.067680
5 77.203979 -58.560757
6 66.574913 -60.000214
7 73.218269 -70.978203
8 70.956879 -76.096558
9 65.538872 -76.716568
10 57.107117 -67.572067
11 63.389595 -49.936893
12 83.935219 -65.073227
13 78.492310 -69.225609
14 58.567463 -77.028725
15 60.258656 -85.608917
16 80.604012 -68.479416
17 79.839516 -58.189476
18 68.693405 -66.911407
19 48.195873 -56.744625
20 75.479187 -48.657692
21 80.180649 -69.976234
22 71.216110 -70.213730
23 67.672768 -50.655262
24 55.870106 -63.952560
25 65.091850 -59.066532
26 64.395363 -40.585659
27 80.011673 -56.789768
28 74.003281 -69.651680
29 65.848534 -60.928204
30 65.260933 -78.133301
...


I would like to bin this data following the criteria of a bin for phi and one for psi.

I.e. my desired output data would be of the form

phi psi count
-180 -180 464
-180 -179 324
-179 -180 133
...

 

[programmerc]

My task is essentially to count the pairs and put the in the appropriate intervals. Maybe tcl is not the best language for this task.

 

[PinkeyNBrain]

Been watching this post hoping someone would add in something just like the above. This may be the rest of the puzzle you are after.

# Split up a line of data into $PhiVal and $PsiVal or its equivelant)
# then use this to record the data, adding the generic
# 'if info exists' to divert errors when PhiPsiArr(xxx) doesn't exist.
incr PhiPsiArr([list $PhiVal $PsiVal])

Then when your ready to print use

foreach phi_psi [lsort -integer -index 0 [array names PhiPsiArr]] {
   puts "$phi_psi $PhiPsiArr($phi_psi)"
}

You may want to emblish by spliting the phi_psi var into seperate vars and using the 'format' command to clean up your output. By changing the 0 qualifier on the -index to a variable, you can make it easier to sort on either column.

Thanks Bong: I was spacing on the -index option (dont use it much)

 

[PinkeyNBrain]

Just reviewed the posts - change the list sort option from '-integer' to '-real' as needed above.

 

[programmerc]

Could this be done in AWK?

 

[PinkeyNBrain]

Sure - AWK, perl, ruby, PL1, assembler, PDP11; if you're not bound by the language you are to use, pick one you're comfortable with and have at it. Was I too obsecure in the details above? This has more or less been solved in TCL.

...OK, this may be pretty tough in PDP11.

 

[programmerc]

Hi there,

thanks, no it was really helpful as an outline.

I will definitely give it a stab!