Am 26.03.16 um 15:07 schrieb Otis Rothenberger:
> Bob,
>
> I was reviewing some old code, and an atomindex vs atomno question came up.
> If I load methane, the following results:
>
> print {*}[0].atomno returns 5
> print {*}[1].atomno returns 1
> print {*}[2].atomno returns 2
> print {*}[3].atomno returns 3
> print {*}[4].atomno returns 4
> print {*}[5].atomno returns 5
>
> I understand the difference between atomindex and atomno, but I’m not sure of
> the “meaning” of {*}[0].atomno.
>
Otis, array queries with index '0' provide the last array element in Jmol.
> The reason that I’m curious is that I do atom number renumbering during some
> editing (multiple models in window), and I’m not sure that I’m doing it
> correctly:
>
> for (var i = 1; i < {*}.length +1; i++){ {*}[i].atomno = i };
>
> This is a case where nothing seems broken, but I’m suddenly concerned about
> my method because of that {*}[0].atomno
>
It should be fine because you start with index '1'.
But you should consider using the new faster 'for' loop syntax:
---- Old syntax ------
load =1deh;
startTime = now();
for (var i = 1; i < {*}.length +1; i++){
{*}[i].atomno = i
}
print format(" (%.2f sec)", now(startTime) / 1000);
(2.00 sec)
---- New syntax ------
load =1deh;
startTime = now();
x={*};
for (var i from [1 x.size]){
x[i].atomno = i
}
print format(" (%.2f sec)", now(startTime) / 1000);
(1.00 sec)
----------------------
Regards,
Rolf
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