Dear Venkat and Teemu,
Thank you, that clarified the subject.
Best,
g
On 2014-07-04 06:57, Teemu Murtola wrote:
No, this is not a bug, but a result of a conscious design. Internally,
the
selections are always evaluated as sets of atoms, which are (currently)
handled as a sorted list of indices. So any basic selection operation
always results in sorted atoms. If you want something else, you can use
"permute", "merge" or "plus" (which is only necessary for those few
tools
that put significance to the order of atoms).
In addition to simplifying the implementation, this is much clearer. Or
what order would you expect the atoms to be if you provide a selection
"name C A B", and your system has 10 A atoms, 5 B atoms and 3 C atoms?
How
about if the system has molecules with multiple residues (so that
splitting
by molecule or by residue results in different ordering)? Or if you
combine
two arbitrary unsorted expressions with "and" or "or"?
On Jul 3, 2014 8:04 PM, "Venkat Reddy" <venkat...@gmail.com> wrote:
Hi,
I have tried gmx gangle -g1 angle option. Its sorting the atoms
specified
in the input. I think it might be a bug. gmx gangle -g1 vector -g2
vector
is doing fine.
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