[Tutor] map one file and print it out following the sequence

[lina]

On Thu, Sep 29, 2011 at 10:57 PM, Prasad, Ramit
<ramit.prasad at jpmorgan.com>wrote:

> From: tutor-bounces+ramit.prasad=jpmorgan.com at python.org [mailto:
> tutor-bounces+ramit.prasad=jpmorgan.com at python.org] On Behalf Of lina
> Sent: Tuesday, September 27, 2011 10:35 PM
> Cc: tutor
> Subject: Re: [Tutor] map one file and print it out following the sequence
>
> Hi,
>
> Thanks for both of your reply.
>
> File 1 is:
>
>     3         C     1  CUR     C19     1    0.200  12.0110
>     4       CR1     1  CUR     C20     1   -0.060  12.0110
>     5        HC     1  CUR     H20     1    0.060   1.0080
>
> File 2 is:
> ATOM      2  H20 CUR     1      30.338  28.778  -6.812  1.00  0.00
> ATOM      4  C20 CUR     1      31.394  28.922  -7.039  1.00  0.00
> ATOM      5  C19 CUR     1      31.790  29.357  -8.323  1.00  0.00
>
> I wish to get:
>
> ATOM      5  C19 CUR     1      31.790  29.357  -8.323  1.00  0.00
> ATOM      4  C20 CUR     1      31.394  28.922  -7.039  1.00  0.00
> ATOM      2  H20 CUR     1      30.338  28.778  -6.812  1.00  0.00
>
> The dictionary is C19 C20 H20 sequence read from file 1 field 5.
> rearrange the file 2 field 3 following the sequence of C19, C20, H20.
>
> Thanks.
>
> ===================================================================
>
> This is something I wrote *really* quick and is untested. Hopefully someone
> on this list can spot any error I made.
>
> mapping={}
> with open("cur.itp") as f:
>    for line in f.readlines():
>         parts=line.strip().split()
>        if len(parts)==8:
>           mapping[parts[4]]=parts[0]
> with open("processedpdb") as f:
>        proccessed = [ line.split() for line in f.readlines() ]
> processed.sort( key=lambda x: mapping.get( x[2], 0 ) ) # use 0 to put items
> without a mapping at the
>                                                   # top of the file because
> they are probably an error
> For line in array:
>    print ' '.join( line )
>
>
I checked,

::::::::::::::
proAB_processed.pdb
::::::::::::::
ATOM      1  H52 CUR     1      33.502  30.958  -9.831 -0.71 -0.23
H

the output added:

::::::::::::::
proAB_processed.pdb
::::::::::::::

without truly sorting,

but I do think you understand correctly.

Thanks,

>
>
>
> Ramit
>
>
> Ramit Prasad | JPMorgan Chase Investment Bank | Currencies Technology
> 712 Main Street | Houston, TX 77002
> work phone: 713 - 216 - 5423
>
>
> This email is confidential and subject to important disclaimers and
> conditions including on offers for the purchase or sale of
> securities, accuracy and completeness of information, viruses,
> confidentiality, legal privilege, and legal entity disclaimers,
> available at http://www.jpmorgan.com/pages/disclosures/email.
> _______________________________________________
> Tutor maillist  -  Tutor at python.org
> To unsubscribe or change subscription options:
> http://mail.python.org/mailman/listinfo/tutor
>



-- 
Best Regards,

lina
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mail.python.org/pipermail/tutor/attachments/20110930/12cb3a47/attachment.html>