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#!/bin/bash
. ../MasterTest.sh
CleanFiles cluster.in CpptrajPairDist *.rmsd.dat *.summary.dat *.info.dat \
*.half.dat *.nc.c? *.pdb *.agr *.out *.sil.*.dat
INPUT="-i cluster.in"
TESTNAME='Cluster with sieve tests'
Requires netcdf
Cluster() {
PREFIX=$1
if [ "$PREFIX" = 'random' ] ; then
RNG='rng setdefault marsaglia'
else
RNG=''
fi
SIEVEARG=$2
SAVEARG=$3
cat > cluster.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
#debug analysis 2
$RNG
cluster crd1 @CA clusters 5 rms out $PREFIX.out summary $PREFIX.summary.dat info $PREFIX.info.dat \
clusterout $PREFIX.nc clusterfmt netcdf summaryhalf $PREFIX.half.dat cpopvtime $PREFIX.cpop.agr splitframe 24 \
repout $PREFIX.rep.pdb repfmt pdb $SIEVEARG $SAVEARG sil $PREFIX.sil
EOF
RunCpptraj "Cluster, $PREFIX $SAVEARG"
DoTest $PREFIX.info.dat.save $PREFIX.info.dat
DoTest $PREFIX.half.dat.save $PREFIX.half.dat
DoTest $PREFIX.sil.cluster.dat.save $PREFIX.sil.cluster.dat
}
SIEVEARGS="sieve 5 bestrep cumulative includesieveincalc"
# Test sieving
Cluster nosieve
Cluster sieve5 "$SIEVEARGS"
# Test loading/saving of pairdist file with/without sieve
Cluster nosieve " " savepairdist
Cluster nosieve " " loadpairdist
Cluster sieve5 "$SIEVEARGS" savepairdist
NcTest sieve5.nc.c0.save sieve5.nc.c0
Cluster sieve5 "$SIEVEARGS" loadpairdist
# Test pairwise no memory
Cluster nosieve " " "pairwisecache none"
Cluster sieve5 "$SIEVEARGS" "pairwisecache none"
# Test random sieving
Cluster random "$SIEVEARGS random sieveseed 1"
EndTest
exit 0
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