2009/7/15 vince spicer <vinces1...@gmail.com>:
> one way is:
>
> import re
>
> infile = open("test.txt", "r") #: open read mode
> outfile = open("out.tx", "w") #: open write mode
>
> for line in infile:
> values = re.split("\s+", line) # split values on spaces EX: ['47', '8',
> 'ALA', 'H', 'H', '7.85', '0.02', '1']
> outfile.write("%s %s C = %s CA = %s CB = %s" % (values[1],
> values[2], values[5], values[6], values[7]))
>
> infile.close()
> outfile.close()
>
> not tested but should work
>
> Vince
>
That isn't what they're after at all.
Something more like
from __future__ import with_statement #only works on version 2.5 and later
from collections import defaultdict
from decimal import Decimal
atoms = defaultdict(dict)
with open("INPUT_FILENAME_HERE") as f:
for line in f:
n, pos, ala, at, symb, weight, rad, count = line.split()
atoms[int(pos)][at] = Decimal(weight)
#modify these lines to fit your needs:
positionsNeeded = (8, 15, 21)
atomsNeeded = ("C", "CA", "CB")
for position in positionsNeeded:
print position, "ALA C = %s CA = %s CB = %s" %
tuple(atoms[position].get(a,"") for a in atomsNeeded)
You would then call it with something like
$python myscipt.py > output.txt
--
Rich "Roadie Rich" Lovely
There are 10 types of people in the world: those who know binary,
those who do not, and those who are off by one.
_______________________________________________
Tutor maillist - Tutor@python.org
http://mail.python.org/mailman/listinfo/tutor
