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#!/bin/bash
. ../MasterTest.sh
CleanFiles kmeans.in ptraj.txt ptraj.c? summary.dat info.dat cpptraj.crd.c? random.dat rinfo.dat random.crd.c?
TESTNAME='Cluster k-means tests'
Requires netcdf
TOP=../tz2.parm7
INPUT="kmeans.in"
RunPtraj() {
SAVECPPTRAJ=$CPPTRAJ
#CPPTRAJ=`which ptraj`
CPPTRAJ=/home/droe/Amber/GIT/amber/AmberTools/src/ptraj/ptraj
cat > kmeans.in <<EOF
trajin ../tz2.nc
cluster out ptraj means clusters 5 rms @CA verbose 1
EOF
RunCpptraj "Ptraj Kmeans"
DoTest ptraj.txt.save ptraj.txt
DoTest ptraj.c0.save ptraj.c0
mv test.out ptraj.out
}
KmeansTest() {
cat > kmeans.in <<EOF
trajin ../tz2.nc
cluster means clusters 5 rms @CA summary summary.dat info info.dat clusterout cpptraj.crd
EOF
RunCpptraj "Cpptraj Kmeans"
DoTest summary.dat.save summary.dat
DoTest info.dat.save info.dat
DoTest cpptraj.crd.c0.save cpptraj.crd.c0
cat > kmeans.in <<EOF
trajin ../tz2.nc
random setdefault marsaglia
cluster means randompoint kseed 1 clusters 5 rms @CA summary random.dat info rinfo.dat clusterout random.crd
EOF
RunCpptraj "Cpptraj Kmeans random"
DoTest random.dat.save random.dat
DoTest info.dat.save rinfo.dat
DoTest cpptraj.crd.c0.save random.crd.c0
}
# ------------------------------------------------------------------------------
#RunPtraj
KmeansTest
EndTest
exit 0
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