On Fri, Dec 31, 2010 at 2:57 AM, Neumann, Steffen
wrote:
> but is it bodr's job to take care of implementation details
> about indexing ? What if someone is coding
> in pascal (where arrays start from 1 ...)
Dummy atoms are at the level of atom types, and do not really belong
in the elements file
Hi,
but is it bodr's job to take care of implementation details
about indexing ? What if someone is coding
in pascal (where arrays start from 1 ...)
To me elements.xml is reference data,
and I'd be quite surprised if my textbook PSE
also started to contain an Xx. Reference data
is not the plac
> Is there any reason to have a dummy element ?
What is the problem with having a dummy? It means all arrays will be properly
indexed from 0, for one. For another, many programs add "Bq" or "Du" or "Xx"
elements for ghost atoms, centroids, etc.
-Geoff
---
Prof. Geoffrey Hutchison
Assistant Pro
Hi,
I just stumbled upon element "Xx" in
http://bodr.svn.sourceforge.net/viewvc/bodr/trunk/bodr/elements/elements.xml?revision=57&view=markup#l29
Is there any reason to have a dummy element ?
Could consider removing it ? It messes up using elements.xml
without cleaning it ...
Yours,
Steffen
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