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#!/bin/bash
. ../MasterTest.sh
CleanFiles kde.in kde.dat kl.dat final.dat divergence.dat
INPUT="-i kde.in"
cat > kde.in <<EOF
readdata ../Test_SPAM/spampure.dat.save name SPAM index 1
runanalysis kde SPAM min -37 max 5 bins 100 out kde.dat name KDE_SPAM
EOF
RunCpptraj "KDE test."
DoTest kde.dat.save kde.dat
UNITNAME='KDE with Kullback-Leibler divergence test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > kde.in <<EOF
parm ../DPDP.parm7
loadcrd ../DPDP.nc name DPDP
crdaction DPDP multidihedral PHI1 phi resrange 3 crdframes 1,50
crdaction DPDP multidihedral PHI2 phi resrange 3 crdframes 51,100
runanalysis kde PHI1[*] kldiv PHI2[*] klout kl.dat \
min -133 max -52 step 5 out final.dat name KDE_Phi
runanalysis kde PHI2[*] min -133 max -52 step 5 bandwidth 5.682506 name KDE_Phi2
list dataset
runanalysis divergence ds1 KDE_Phi ds2 KDE_Phi2 out divergence.dat name Div
EOF
RunCpptraj "$UNITNAME"
DoTest kl.dat.save kl.dat
DoTest final.dat.save final.dat
DoTest divergence.dat.save divergence.dat
fi
EndTest
exit 0
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