On 10/13/2011 09:09 AM, lina wrote:
I think your final version of sortfile() might look something like:
def sortfile(infilename=**INFILENAME, outfilename=OUTFILENAME):
infile = open(infilename, "r")
intext = infile.readlines()
outfile = open(OUTFILENAME, "w")
for chainid in CH
On 2011-10-13 15:09, lina wrote:
$ python3 map-to-itp.py
{'O4': '2', 'C19': '3', 'C21': '1'}
C
Traceback (most recent call last):
File "map-to-itp.py", line 55, in
sortfile()
File "map-to-itp.py", line 17, in sortfile
sortoneblock(chainid,intext,OUTFILENAME)
File "map-to-itp.py
> I think your final version of sortfile() might look something like:
>
> def sortfile(infilename=**INFILENAME, outfilename=OUTFILENAME):
>infile = open(infilename, "r")
>intext = infile.readlines()
>outfile = open(OUTFILENAME, "w")
>for chainid in CHAINID:
>print("chain i
On 10/12/2011 09:57 AM, lina wrote:
I do have problems to write each blocks (differentiated by chainID) back
one by one, but this will leave it at the end. at present I still have
following problems
Q1: why the D E F G H I stopped being processed.
In what sense do you mean stopped? There are
On Wed, Oct 12, 2011 at 8:50 PM, Andreas Perstinger <
andreas.perstin...@gmx.net> wrote:
> On 2011-10-12 10:27, lina wrote:
>
>> $ python3 map-to-itp.py
>> {'O4': '2', 'C19': '3', 'C21': '1'}
>> {'C': '3'}
>> {'C': '2'}
>> {'C': '1'}
>>
>> for print(mapping) part, {'O4': '2', 'C19': '3', 'C21': '
On 2011-10-12 10:27, lina wrote:
$ python3 map-to-itp.py
{'O4': '2', 'C19': '3', 'C21': '1'}
{'C': '3'}
{'C': '2'}
{'C': '1'}
for print(mapping) part, {'O4': '2', 'C19': '3', 'C21': '1'} the value
doesn't keep the 1, 2, 3 order any more.
That's fine, because "mapping" is a dictionary which h
On Wed, Oct 12, 2011 at 3:29 PM, Andreas Perstinger <
andreas.perstin...@gmx.net> wrote:
> On 2011-10-12 05:31, lina wrote:
>
>> I tried to write one (not working one) as below, so many problems here.
>>
>
> Just some quick remarks:
Thanks,
Now the newly-improved one as following: but still the
On 2011-10-12 05:31, lina wrote:
I tried to write one (not working one) as below, so many problems here.
Just some quick remarks:
#!/usr/bin/python3
import os.path
LINESTOSKIP=0
CHAINID="CDEFGHI"
INFILENAME="pdbone.pdb"
DICTIONARYFILE="itpone.itp"
mapping={}
valuefromdict={}
def sortfile()
I tried to write one (not working one) as below, so many problems here.
#!/usr/bin/python3
import os.path
LINESTOSKIP=0
CHAINID="CDEFGHI"
INFILENAME="pdbone.pdb"
DICTIONARYFILE="itpone.itp"
mapping={}
valuefromdict={}
def sortfile():
for chainid in CHAINID:
sortoneblock(chainid)
d
>attached the clumsy script just to prove what I said is true. and at present I
>want to "push" myself on the way of >using python. so I can actually learn
>something.
I think you were close to the solution. It seemed like all you needed to do was
write the output to file correctly (which you
On Thu, Oct 6, 2011 at 10:48 PM, Prasad, Ramit wrote:
> >I attached the two files.
>
> Although I will help you, I will not do the work for you. If you are still
> having errors, please include your script, python version, and the problem
> (if you are getting an error include the full error).
>
>I attached the two files.
Although I will help you, I will not do the work for you. If you are still
having errors, please include your script, python version, and the problem (if
you are getting an error include the full error).
Ramit
Ramit Prasad | JPMorgan Chase Investment Bank | Currenci
, 'CUR', '1', '30.338', '28.778', '-6.812', '1.00',
'0.00']]
You should note, that I just used "print" I did not write to file. You will
need to actually create/open a file, run through the list (e.g.
On Thu, Sep 29, 2011 at 10:57 PM, Prasad, Ramit
wrote:
> From: tutor-bounces+ramit.prasad=jpmorgan@python.org [mailto:
> tutor-bounces+ramit.prasad=jpmorgan@python.org] On Behalf Of lina
> Sent: Tuesday, September 27, 2011 10:35 PM
> Cc: tutor
> Subject: Re: [Tutor] map one
From: tutor-bounces+ramit.prasad=jpmorgan@python.org
[mailto:tutor-bounces+ramit.prasad=jpmorgan@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
On 28/09/11 04:34, lina wrote:
File 1 is:
3 C 1 CUR C19 10.200 12.0110
4 CR1 1 CUR C20 1 -0.060 12.0110
5HC 1 CUR H20 10.060 1.0080
File 2 is:
ATOM 2 H20 CUR 1 30.338 28.778 -6.812 1.
Hi,
Thanks for both of your reply.
File 1 is:
3 C 1 CUR C19 10.200 12.0110
4 CR1 1 CUR C20 1 -0.060 12.0110
5HC 1 CUR H20 10.060 1.0080
File 2 is:
ATOM 2 H20 CUR 1 30.338 28.778 -6.812 1.
>I have file 1: cur.itp
>
> 1 CH3 1 CUR C1 1 0.066 15.0350
> 2 OA 1 CUR O1 1 -0.183 15.9994
> 3 C 1 CUR C2 1 0.126 12.0110
>and file 2: procesed.pdb
>ATOM 1 H52 CUR 1 33.502 30.958 -9.83
On 27/09/11 14:45, lina wrote:
Hi,
I have file 1: cur.itp
1 CH3 1 CUR C1 10.066 15.0350
2OA 1 CUR O1 1 -0.183 15.9994
3 C 1 CUR C2 10.126 12.0110
and file 2: procesed.pdb
ATOM 1 H52 CUR 1
Hi,
I have file 1: cur.itp
1 CH3 1 CUR C1 10.066 15.0350
2OA 1 CUR O1 1 -0.183 15.9994
3 C 1 CUR C2 10.126 12.0110
4 CR1 1 CUR C3 1 -0.020 12.0110
5HC 1 CUR
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