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#!/bin/bash
. ../MasterTest.sh
CleanFiles dpeaks.in dpeaks.dat summary.dat info.dat
INPUT="-i dpeaks.in"
TESTNAME='Density peaks clustering test'
Requires netcdf
cat > dpeaks.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
createcrd MyCrd
run
# Pass one - create dpeaks.dat
runanalysis cluster crdset MyCrd DPEAKS @CA dpeaks dvdfile dpeaks.dat epsilon 1.7 \
pairdist MyPairDist
# Manual
runanalysis cluster crdset MyCrd C0 @CA dpeaks dvdfile dpeaks.dat epsilon 1.7 \
pairdist MyPairDist \
choosepoints manual distancecut 2.4 densitycut 5.0 \
summary summary.dat info info.dat
# dvdfile dpeaks.dat choosepoints manual distancecut 2.4 densitycut 0.0
EOF
RunCpptraj "$TESTNAME"
DoTest dpeaks.dat.save dpeaks.dat
DoTest summary.dat.save summary.dat
DoTest info.dat.save info.dat
EndTest
exit 0
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