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|
#!/bin/bash
. ../MasterTest.sh
CleanFiles image.in reimage.mdcrd image.G3_3A.rst7
TRAJ=ptraj.image.nc
INPUT="-i image.in"
TESTNAME='AutoImage tests'
Requires maxthreads 2
UNITNAME='AutoImage test (split DNA duplex)'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > image.in <<EOF
parm ../dna30.parm7
trajin split.duplex.nc
autoimage firstatom
trajout reimage.mdcrd
EOF
RunCpptraj "$UNITNAME"
DoTest reimage.mdcrd.save reimage.mdcrd
fi
UNITNAME="AutoImage test, use anchor mask"
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > image.in <<EOF
parm nowat.G3_3A.parm7
trajin G3_3A.rst7
autoimage anchor :96 origin
trajout image.G3_3A.rst7
EOF
RunCpptraj "$UNITNAME"
DoTest image.G3_3A.rst7.save image.G3_3A.rst7
fi
EndTest
exit 0
|
