All--
I guess you figured this out. For the record: Atom indexes and atom numbers
do not change when atoms are deleted. When atoms are deleted the atom is
simply flagged as "deleted." Angel just has a misprint there:
after delete atomno=3 :
print {*}.atomindex.all.length // gives 6
print {*}.atomindex.all.size // gives 6
print {*}.atomindex.max // gives 7
(Whatever atom has atomno=3 has been deleted, but unless it was the last
atom in the set, the atomindex max would still be 7.)
What atom deletion does is apply a filter on all {XXX} sets or anything like
an atom set in SELECT, DISPLAY, HIDE, etc., filtering from the selection all
atoms that have been deleted. There were some issues with this recently with
modelKit mode, but I think those are all fixed.
When a whole model is deleted using
ZAP n.m
then the atoms are really deleted, all atom indexes are changed, all stored
atom sets are either cleared or changed.
Saved variables such as
x = {*}
are NOT changed (because one can't be sure those are really atom sets or
just some set of something), so a word of caution there.
Bob
2010/6/10 Angel Herráez <[email protected]>
> Rolf, can you illustrate your comment? I have just run a simple test
> and I don't see the difference
>
> A model with 7 atoms :
> print {*}.atomindex.all.length // gives 7
> print {*}.atomindex.all.size // gives 7
> print {*}.atomindexl.max // gives 7
>
> after delete atomno=3 :
> print {*}.atomindex.all.length // gives 6
> print {*}.atomindex.all.size // gives 6
> print {*}.atomindex.max // gives 6
>
> and after delete atomno=7 :
> print {*}.atomindex.all.length // gives 5
> print {*}.atomindex.all.size // gives 5
> print {*}.atomindex.max // gives 5
>
>
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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