On Jul 15, 11:13 am, amr...@iisermohali.ac.in wrote:
> Dear all,
>
> Just one more thing i want to ask that suppose i have a file like:---
>
> 47 8 ALA H H 7.85 0.02 1
> 48 8 ALA HA H 2.98 0.02 1
> 49 8 ALA HB H 1.05 0.02 1
> 50 8 ALA C C 179.39 0.3 1
> 51 8 ALA CA C 54.67 0.3 1
> 52 8 ALA CB C 18.85 0.3 1
> 53 8 ALA N N 123.95 0.3 1
> 107 15 ALA H H 8.05 0.02 1
> 108 15 ALA HA H 4.52 0.02 1
>
> now what i want that i will make another file in which first it will write
> the position of ALA lets say 8 then its name ALA and then the chemical
> shift value for only three atoms C,CA and CB.
>
> Means it will be someting like:
>
> 8 ALA C = 179.39 CA = 54.67 CB = 18.85
>
> I tried but its not coming.
>
> Thanks,
> Amrita Kumari
> Research Fellow
> IISER Mohali
> Chandigarh
> INDIA
This is indeed possible and should be quite easy. One problem is that
I do not exactly understand the problem - how do you decide which all
to join and print? Is it ALA with 4th field as C or 6th field as 0.3?
The issue here is that I am not getting the context of your problem.
And I have *no* idea about the Chemical shift etc which you are
talking about.
If you can explain it a little more, I will try something out.
Just for the scenario you explained, this code will suffice -
f = open('abcd')
d = {}
for line in f:
fields = line.split()
if fields[2] == 'ALA':
d.setdefault('ALA', {'position':fields[1], 'values':[]})
if fields[4] == 'C':
d['ALA']['values'].append({fields[3]:fields[5]})
print d
But i dont think this is what you want
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