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

[Prasad, Ramit]

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 )




Ramit


Ramit Prasad | JPMorgan Chase Investment Bank | Currencies Technology
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work phone: 713 - 216 - 5423


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