Thank you Nico,

Here's my take on this:

We have files to read and readers to read them.
Some file formats are derivatives of others, so we use the same reader.
There are several examples of this already:

The XML reader reads at least two variants.

The CUBE file reader also reads JVXL files.

The MOL file reader reads MOL and SDF files.

The SHELX file reader reads both RES and CMDF files

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.

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.

Bob

[EMAIL PROTECTED] wrote:

>Hi,
>
>The reader for xyz files has been modified so that it can read non-standard 
>xyz files with isotopes numbers in them.
>
>I am not sure this is a good idea to modify standard file formats and their 
>associated readers so that we can add extra informations in files, making them 
>non-standard.
>
>I would like to know the opinion of others on this list.
>
>My own opinion is that we should stick with standard file formats and not add 
>our own or modify existing ones.
>
>Nico
>
>
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