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#!/bin/bash
. ../MasterTest.sh
CleanFiles cluster.in 2drms.gnu clusters.*.dat summary.*.dat singlerep.nc \
Rep.c*.nc PD
TESTNAME='Clustering with specified # reps'
Requires netcdf
if [ $? -eq 0 ] ; then
INPUT='-i cluster.in'
cat > cluster.in <<EOF
parm ../DPDP.parm7
trajin ../DPDP.nc
#2drms !@H= out 2drms.gnu
cluster kmeans clusters 2 info clusters.2.dat summary summary.2.dat \
savepairdist pairdist PD savenreps 5
#\
# singlerepout singlerep.nc \
# repout Rep repfmt netcdf repframe
EOF
RunCpptraj "$TESTNAME"
DoTest clusters.2.dat.save clusters.2.dat
DoTest summary.2.dat.save summary.2.dat
fi
EndTest
exit 0
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