[Jmol-developers] Re: 0-based vs 1-based atom numbering

[Miguel <mt...@mt...>]

>>   with .mol files the atom numbering starts with 1
>>   with .xyz files the atom numbering starts with 0
> My advise: start numbering with 1, whatever the format.
Perhaps, but I am reluctant to break existing scripts.

> The number of people that use numbering of XYZ files in a Chime script
> is rather limited, I suspect.
Well, the people here at the University of Salamanca have a number of
scripts with .xyz files.

The other thing that .xyz files are used for is animations

> Once the migration has taken place, we have at least a consistent system.
In order to have something consistent going forward, perhaps I should
introduce another 'variable' which would be consistently applied.

I sent a message to the rasmol mailing list ... we'll wait a day and see
if I receive any responses.


Miguel