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#!/bin/bash
. ../MasterTest.sh
in=Pr.in
out=Pr.dat
CleanFiles $in $out ortho.dat truncoct.dat twomask.dat
INPUT="-i $in"
cat > $in <<EOF
parm ../tz2.parm7
trajin ../tz2.crd
pairdist P0 out $out mask "*" delta 0.1 maxdist 36.25
EOF
RunCpptraj "PairDist Test."
DoTest ${out}.save $out
UNITNAME='Pairdist test, orthogonal imaging'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > $in <<EOF
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc
pairdist P1 out ortho.dat mask :WAT@O delta 0.1 maxdist 20.0
EOF
RunCpptraj "$UNITNAME."
DoTest ortho.dat.save ortho.dat
fi
UNITNAME='Pairdist test, nonorthogonal imaging'
CheckFor netcdf maxthreads 2
if [ $? -eq 0 ] ; then
cat > $in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc 1 2
pairdist P2 out truncoct.dat mask :WAT@O delta 0.1 maxdist 20.0
EOF
RunCpptraj "$UNITNAME."
DoTest truncoct.dat.save truncoct.dat
fi
UNITNAME='Pairdist test, 2 masks'
cat > $in <<EOF
parm ../tz2.parm7
trajin ../tz2.crd
pairdist P0 out twomask.dat mask @O mask2 @H delta 0.1 maxdist 36.25
EOF
RunCpptraj "$UNITNAME."
DoTest twomask.dat.save twomask.dat
EndTest
exit 0
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