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#!/bin/bash
. ../MasterTest.sh
CleanFiles cluster.in symmrmsd.*.dat rms*.dat srmsd*.dat 2drms.gnu
INPUT="-i cluster.in"
# Run Clustering
RunCluster() {
cat > cluster.in <<EOF
parm ../AFV.parm7
trajin ../AFV.nc
2drms !@H= out 2drms.gnu srmsd
cluster cluster1 hieragglo epsilon 0.8 averagelinkage \
rms !@H= \
out rms.dat summary rms.summary.dat info rms.info.dat
#debug analysis 2
cluster cluster2 hieragglo epsilon 0.8 averagelinkage \
srmsd !@H= \
out srmsd.dat summary srmsd.summary.dat info srmsd.info.dat
EOF
RunCpptraj "Clustering with symmetry-corrected RMSD metric (also 2D SRMSD)"
DoTest rms.summary.dat.save rms.summary.dat
DoTest rms.info.dat.save rms.info.dat
DoTest srmsd.summary.dat.save srmsd.summary.dat
DoTest srmsd.info.dat.save srmsd.info.dat
DoTest 2drms.gnu.save 2drms.gnu
}
RunCluster
EndTest
exit 0
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