sarbani chattopadhyay wrote:
Hi,
Actually I am not confused regarding the clustering method that is being
used in default. I
know that the method that is used is "Single linkage " method.
I got to know the options that I had used in my "g_cluster" command
after going through
g_cluster -h.
Regarding the command "g_cluster -cl -wcl" . it is written
"-cl writes average (with option -av) or central structure of each
cluster or
writes numbered files with cluster members for a selected set of
clusters (with option -wcl,
depends on -nst and -rmsmin). "
OK that's great. The usual mode is for people not to bother reading
documentation before they post on here about a command line they copied
from some tutorial, so if you haven't clearly indicated that you have
done some reading (and what you learned!), you rate to not get the best
possible response. :-)
My question is how the average structure is obtained. I had written that
it does not match
with the members of the cluster, thus it signifies that it isn't writing
that cluster member
which is the cluster centre( determined through some criteria).
It is not necessary for the average structure to be physically present
in the cluster, but it is
necessary to know how is it obtained. Moreover while going through the
mailing lists, it was
found that the average structures written by g_cluster were doubtful,
though the Bug was
reported to be removed.
30 seconds of reading the code suggests it's a straight arithmetic
average of the coordinates of the members of the cluster once they've
been fitted to the first member of the structure - roughly as you would
expect. You could test this with some artfully chosen pseudo-clusters,
of course.
Mark
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