one more question

[koranthala]

On Jul 15, 11:13 am, amr... at 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