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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles pucker.in pucker.dat Ptest.in CremerF.dat CremerP.dat
TESTNAME='Pucker tests'
Requires maxthreads 3
# Test 1
Nucleic() {
TOP=../adh026.3.pdb
INPUT=pucker.in
cat > pucker.in <<EOF
trajin ../adh026.3.pdb
pucker p1-as :1@C1' :1@C2' :1@C3' :1@C4' :1@O4' out pucker.dat
pucker p2-as :2@C1' :2@C2' :2@C3' :2@C4' :2@O4' out pucker.dat
pucker p3-as :3@C1' :3@C2' :3@C3' :3@C4' :3@O4' out pucker.dat
pucker p1-cp :1@C1' :1@C2' :1@C3' :1@C4' :1@O4' out pucker.dat cremer
pucker p2-cp :2@C1' :2@C2' :2@C3' :2@C4' :2@O4' out pucker.dat cremer
pucker p3-cp :3@C1' :3@C2' :3@C3' :3@C4' :3@O4' out pucker.dat cremer
EOF
RunCpptraj "Pucker command test"
DoTest pucker.dat.save pucker.dat
}
Furanoid() {
UNITNAME='5-member ring pucker, Cremer & Pople Furanoid test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
TOP=""
INPUT="-i Ptest.in"
cat > Ptest.in <<EOF
parm Furanoid.mol2
trajin Furanoid.mol2
pucker Furanoid @C2 @C3 @C4 @C5 @O2 cremer out CremerF.dat amplitude range360
EOF
RunCpptraj "$UNITNAME"
DoTest CremerF.dat.save CremerF.dat
fi
}
Pyranoid() {
UNITNAME='6-member ring pucker, Cremer & Pople Pyranoid test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
TOP=""
INPUT="-i Ptest.in"
cat > Ptest.in <<EOF
parm Pyranoid.mol2
trajin Pyranoid.mol2
pucker Pyranoid @C1 @C2 @C3 @C4 @C5 @O5 cremer out CremerP.dat amplitude theta range360
EOF
RunCpptraj "6-member ring pucker, Cremer & Pople Pyranoid test."
DoTest CremerP.dat.save CremerP.dat
fi
}
Nucleic
Furanoid
Pyranoid
EndTest
exit 0
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