dict problem

Alistair King alistair.king at helsinki.fi
Mon Oct 30 14:07:25 CET 2006


Peter Otten wrote:
> Alistair King wrote:
>
>   
>> the code works great now. I know these things are quite simple to learn
>> from books etc.. but i would be lost without this mailinglist, from lack
>> of time. Hopefully soon i can give something more complicated.
>> I ended up doing the dictionary formatting properly and the new code is:
>>     
>
>   
>> heavy = raw_input("\n\n@@@@@@@@@@@@@@@@@@\n\nPlease enter the heaviest
>> atom for which you obtained percentage values for, but not Oxygen or
>> Hydrogen, ie, 'C', 'N', 'S', 'Br'...: ")
>>
>> def updateDS1v(Fxas, x):
>> if Fxas !=0 and DS1v.get(x)!=None:
>> value = DSvalues.get(heavy)
>> floatvalue = float(value)
>> atoms = DS1v.get(x) + Fxas*floatvalue
>> else:
>> value = DSvalues.get(heavy)
>> floatvalue = float(value)
>> DS1v[x] = Fxas*floatvalue
>>
>> updateDS1v(FCas, 'C')
>> updateDS1v(FHas, 'H')
>> updateDS1v(FOas, 'O')
>> updateDS1v(FNas, 'N')
>> updateDS1v(FSas, 'S')
>> updateDS1v(FClas, 'Cl')
>> updateDS1v(FBras, 'Br')
>> updateDS1v(FZnas, 'Zn')
>>     
>
>   
>> it works perfectly now
>>     
>
> Probably not. Have you manually verified the result with more than one
> example? Where does 'heavy' come from? Is that black hole 'atoms'
> intentional? 
>
> # I'm just guessing here
> for k, v in DSvalues.iteritems():
>     DSvalues[k] = float(v)
>
> def updateDS1v(Fxas, x):
>     DS1v[x] = DS1v.get(x, 0) + Fxas*DSvalues[x]
>
> Peter
>   
yea...sorry i snipped one line by accident for the email
should be:

def updateDS1v(Fxas, x):
if Fxas !=0 and DS1v.get(x)!=None:
value = DSvalues.get(heavy)
floatvalue = float(value)
atoms = DS1v.get(x) + Fxas*floatvalue
DS1v[x] = atoms
else:
value = DSvalues.get(heavy)
floatvalue = float(value)
DS1v[x] = Fxas*floatvalue

thanks

a

-- 
Dr. Alistair King
Research Chemist,
Laboratory of Organic Chemistry,
Department of Chemistry,
Faculty of Science
P.O. Box 55 (A.I. Virtasen aukio 1)
FIN-00014 University of Helsinki
Tel. +358 9 191 50392, Mobile +358 (0)50 5279446
Fax +358 9 191 50366 




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