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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles cpptraj.in surf.dat tsurf.dat ral.surf.dat
INPUT="-i cpptraj.in"
# Test 1
UNITNAME='Surface calculation test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
noprogress
trajin ../DPDP.nc
surf All out surf.dat
EOF
TOP="../DPDP.parm7"
RunCpptraj "$UNITNAME"
DoTest surf.dat.save surf.dat
fi
# Test 2
UNITNAME='Partial Surface calculation test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
noprogress
trajin ../DPDP.nc
surf R1-12 out tsurf.dat :1-12
EOF
TOP="../DPDP.parm7"
RunCpptraj "$UNITNAME"
DoTest tsurf.dat.save tsurf.dat
fi
# Test 3
UNITNAME='LCPO test with GAFF atom types'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
TOP=""
cat > cpptraj.in <<EOF
parm RAL.sol.top
trajin RAL.crd
surf S0 out ral.surf.dat
EOF
RunCpptraj "$UNITNAME"
DoTest ral.surf.dat.save ral.surf.dat
fi
EndTest
exit 0
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