Re: [Cdk-devel] PeriodicTable

[Rajarshi G. <rg...@in...>]

Was there any resolution to this problem?

My eprsonal view is that the use of ElementPTFactory is cumbersome  
and that PeriodicTable is a much more natural way to access elemental  
(i.e., independent of atom type) data

On Nov 2, 2008, at 11:39 AM, Rajarshi Guha wrote:

>
> On Nov 2, 2008, at 11:27 AM, Miguel Rojas Cherto wrote:
>
>>
>> On Sun, 2008-11-02 at 08:12 -0500, Rajarshi Guha wrote:
>>> On Nov 2, 2008, at 4:27 AM, Miguel Rojas Cherto wrote:
>>>
>>>> Hi all,
>>>>
>>>> I see that in the package org.openscience.cdk.config.data there
>>>> is on
>>>> the one hand the file chemicalElement.xml, on the other hand I find
>>>> electroneg-pauling.txt, radii-covalent.txt, radii-vdw.txt and
>>>> whim_weigth.txt files. The first is usded by ElementalPTFactory and
>>>> the
>>>> rest by PeriodicTable class.
>>>>
>>>> They are doing the same and they contain the same information.
>>>> Should
>>>> not it be better to put all this information in xml than in
>>>> different
>>>> files?
>>>
>>> I pulled out electroneg-pauling.txt etc from the BODR data files -
>>> chemicalElement.xml does not seem to be derived from BODR files (or
>>> maybe out of date?)
>>>
>>
>> Before the chemicalElement.xml did not contain any instances of
>> pauling-electronegativy
>> data, only atomic number, group, period and some thing more. Now I
>> copied the
>> values derived from electroneg-pauling.txt file into
>> chemicalElement.xml. But I don't know if on the correct way.
>
> This is certainly one way, but I was hoping that our data would be in
> sync with the BODR. Personally, I don't care where the data resides,
> but I think that we should decide on whether we need ElementPTFactory
> or PerdiodicTable (and consequently hide PeriodicTableElement from
> the user)
>
> -------------------------------------------------------------------
> Rajarshi Guha  <rg...@in...>
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> in the least obvious way.
>          -- George Polya
>
>
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Rajarshi Guha  <rg...@in...>
GPG Fingerprint: D070 5427 CC5B 7938 929C  DD13 66A1 922C 51E7 9E84
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