#     Analytical Sphere Cluster Generator.
#     Programing and Algorithm design: Brian Shoichet, 09/89
#     last mod. 02/90.
#     mod. 09/08/89.
#     thanx to ralph for the discussions.
#     initial reclustering program 02/89.
#     adapted from the heuristic algorithm of Kuntz, 1982.
# time ~/bin/cluster << EOI
set out = sph.rc    #

cluster << EOI
sph
0
4.0
0.0
10.0
70
20
0
$out
Y
1.4
0.10
0.80
0.80
EOI
grep num $out |awk '{print $0,NR}'   #
rclu2pdb $out >! $out:r.pdb   #
# input file: all-spheres file from SPHGEN (with cluster number)
# which cluster number.
# maximum primary sphere radius for clustering (rcut end point).
# maximum secondary sphere radius for clustering.
# percent overlap between 2 spheres to define a pair.
# maximum cluster size above which cluster growth is frozen.
# minimum cluster size b4 it can be written to disk.
# minimum number of flagged spheres in a cluster b4 it can be written.
# output file
# analytical clustering? (Y/N)
# if Y then:
#     minimum value for primary radius (rcut start point).
#     increment for iterating rcut.
grep -v '#' rclust.com |awk '{if ($1=="nice") print; else printf("%s ",$1)}END{print}' >! rclustlog