I agree. Do anyone have a suggestion for a file format that has explicit 
isotope labeling? I guess CML has what they desribe as "fuzzy" isotope.


[EMAIL PROTECTED] wrote:

>De: Bob Hanson <[EMAIL PROTECTED]>
>
>  
>
>>The XYZ reader reads the original XYZ file format as well as
>>a format that no one seems to be able to source that also includes 
>>vibration vectors.
>>
>>What I did was to add a few lines of code that allows the XYZ reader to 
>>read "XYZI"
>>files (my invention) so that if nothing else I could test the isotope 
>>business.
>>    
>>
>
>I am just a little worried about modifying existing file formats.
>I think we should encourage people to use standard formats, and that they 
>should choose among them one of the formats that contains all the type of 
>informations they are interested in.
>So, if they are interested in isotopes, they should choose a standard format 
>that enables the use of isotopes.
>
>
>  
>
>>It doesn't really matter to me if we keep this in -- I don't 
>>particularly need to advertise it,
>>but it is a pretty simple format, and people just might actually like to 
>>use it.
>>    
>>
>
>You see my point of view, I see yours. I don't know which one is better, 
>that's why I asked other people in the list to share their view.
>This is probably not very important, we can keep the xyzi format.
>
>
>Nico
>
>
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