From: [email protected]
[mailto:[email protected]] 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
712 Main Street | Houston, TX 77002
work phone: 713 - 216 - 5423
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