Nikos Sgourakis wrote:
Dear GROMACS users,
Here I have implemented the k-means clustering algorithm in the original
GROMACS module, gmx_cluster.c (called by the wrapper g_cluster).
k-means is a heuristic algorithm that finds the partition of n points
(conformations) in k groups (clusters), such that the sum of the
distances of each point from the centroid of its belonging cluster is
minimized.
To compile, re-run make after replacing the original file: `make g_cluster`
Most of the in-line options of the original program work. However, there
are no output structure files. Instead, `./g_cluster -method kmeans etc`
will produce a file with the indeces of all conformations within each
one of the k clusters (k-means.dat), and a list of all centroids
(centroids.dat). The conformations can then be easily retrieved from
the original trajectory file.
Please, let me know of any difficulties in compiling/running kmeans for
GROMACS.
Nikos
Nikos,
first, thanks for contributing to gromacs. I have some questions about
your code though. Have you run this code at all, and if so on what
platform and with which compiler? The code contains this:
void kmeans(int k)
{
int distr[k];
etc.
which is not standard C as far as I know. You can replace this by:
int *dist;
snew(distr,k);
....
sfree(distr);
where snew and sfree are gromacs macros for allocating an array with
length k for arbitrary data types.
It would also be nice if you use a uniform indentation, preferable the
emacs default.
Regards,
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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