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#!/bin/bash
. ../MasterTest.sh
CleanFiles ds.in *.summary.dat *.info.dat *.gnu *.d1.c1.dat \
eps_v_n.dat twodihds.kmeans.info.dat onedihds.kmeans.info.dat \
cvt.dat
INPUT="-i ds.in"
TESTNAME='Clustering via datasets tests'
Requires netcdf
OneDS() {
TOP=../tz2.parm7
cat > ds.in <<EOF
trajin ../tz2.nc
distance d1 :1 :13
createcrd crd1
#debug analysis 2
cluster crdset crd1 c1 data d1 clusters 5 epsilon 4.0 out oneds.gnu summary oneds.summary.dat info oneds.info.dat gracecolor epsilonplot eps_v_n.dat \
clustersvtime cvt.dat cvtwindow 10
create oneds.d1.c1.dat d1 c1
EOF
RunCpptraj "Clustering, One DataSet"
DoTest oneds.info.dat.save oneds.info.dat
DoTest eps_v_n.dat.save eps_v_n.dat
DoTest cvt.dat.save cvt.dat
}
TwoDS() {
TOP=../tz2.parm7
cat > ds.in <<EOF
trajin ../tz2.nc
distance d1 :1 :13
hbond hb1
#debug analysis 2
cluster c1 data d1,hb1[UU] clusters 5 epsilon 4.0 out twods.gnu summary twods.summary.dat info twods.info.dat gracecolor
create twods.d1.c1.dat d1 hb1[UU] c1
EOF
RunCpptraj "Clustering, Two DataSets"
DoTest twods.info.dat.save twods.info.dat
}
OneDihDS() {
TOP=../tz2.parm7
cat > ds.in <<EOF
trajin ../tz2.nc
dihedral gly7phi :6@C :7@N :7@CA :7@C
#debug analysis 2
cluster c1 data gly7phi clusters 5 out onedihds.gnu summary onedihds.summary.dat info onedihds.info.dat gracecolor
create onedihds.d1.c1.dat gly7phi c1
EOF
RunCpptraj "Clustering, dihedral DataSet"
DoTest onedihds.info.dat.save onedihds.info.dat
}
TwoDihDS() {
TOP=../tz2.parm7
cat > ds.in <<EOF
trajin ../tz2.nc
dihedral gly7phi :6@C :7@N :7@CA :7@C
dihedral gly7psi :7@N :7@CA :7@C :8@N
createcrd crd1
#debug analysis 2
cluster crdset crd1 c1 data gly7phi,gly7psi clusters 5 out twodihds.gnu summary twodihds.summary.dat info twodihds.info.dat gracecolor
create twodihds.d1.c1.dat gly7phi gly7psi c1 noxcol
EOF
RunCpptraj "Clustering, two dihedral DataSets"
DoTest twodihds.info.dat.save twodihds.info.dat
}
OneDihDSKmeans() {
TOP=../tz2.parm7
cat > ds.in <<EOF
trajin ../tz2.nc
dihedral gly7phi :6@C :7@N :7@CA :7@C
#debug analysis 1
random setdefault marsaglia
cluster c1 kmeans randompoint kseed 10 data gly7phi clusters 5 out onedihds.gnu summary onedihds.summary.dat info onedihds.kmeans.info.dat gracecolor
create onedihds.d1.c1.dat gly7phi c1
EOF
RunCpptraj "Clustering, dihedral DataSet, K-means"
DoTest onedihds.kmeans.info.dat.save onedihds.kmeans.info.dat
}
TwoDihDSKmeans() {
TOP=../tz2.parm7
cat > ds.in <<EOF
trajin ../tz2.nc
dihedral gly7phi :6@C :7@N :7@CA :7@C
dihedral gly7psi :7@N :7@CA :7@C :8@N
createcrd crd1
#debug analysis 2
cluster crdset crd1 c1 kmeans data gly7phi,gly7psi clusters 5 out twodihds.gnu summary twodihds.summary.dat info twodihds.kmeans.info.dat gracecolor
EOF
RunCpptraj "Clustering, two dihedral DataSets, K-means"
DoTest twodihds.kmeans.info.dat.save twodihds.kmeans.info.dat
}
OneDS
TwoDS
OneDihDS
TwoDihDS
OneDihDSKmeans
TwoDihDSKmeans
EndTest
exit 0
|
