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#!/bin/bash
. ../MasterTest.sh
CleanFiles order.in ol?.dat ol3.agr dopc.agr
INPUT="-i order.in"
TESTNAME='Lipid order parameter (lipidscd) tests'
Requires maxthreads 10
UNITNAME='Basic lipid order parameter test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > order.in <<EOF
# crd/top courtesy of Callum Dickson, Imperial College London
parm ../DOPC.parm7
trajin ../DOPC.rst7
lipidscd :OL,PC out ol1.dat
#debug actions 3
lipidscd :OL2,PC out ol2.dat
lipidscd out ol3.agr xydy
precision ol1.dat 10 7
precision ol2.dat 10 7
precision ol3.agr 10 7
datafile ol1.dat xprec 3.0
datafile ol2.dat xprec 3.0
datafile ol3.agr xprec 3.0
EOF
RunCpptraj "$UNITNAME"
DoTest ol1.dat.save ol1.dat
DoTest ol2.dat.save ol2.dat
DoTest ol3.agr.save ol3.agr
fi
UNITNAME='New Lipid Order Parameter Test, DOPC'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > order.in <<EOF
parm dopc.charmm.mol2
trajin dopc.charmm.nc
lipidscd DOPC out dopc.agr xydy prec 10.7 xprec 3.0
EOF
RunCpptraj "New Lipid Order Parameter Test, DOPC."
DoTest dopc.agr.save dopc.agr
fi
EndTest
exit 0
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