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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles dummy.rst7 dummy.pdb.1 strip.in *.tz2.truncoct.parm7 Complex.crd \
Receptor.crd Ligand.crd res1.tz2.crd strip.pdb.chignolin.parm7
INPUT="-i strip.in"
# NOTE: strip is also tested in Test_Center
UNITNAME='One frame strip command test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > strip.in <<EOF
noprogress
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.crd 1 1 parm ../tz2.truncoct.parm7
strip :14-16,18-99999 outprefix strip
trajout dummy.pdb pdb multi parm ../tz2.truncoct.parm7 chainid X nobox
trajout dummy.rst7 restart parm ../tz2.truncoct.parm7
EOF
RunCpptraj "$UNITNAME"
DoTest dummy.pdb.save dummy.pdb.1
DoTest dummy.rst7.save dummy.rst7
# Tell diff to ignore the VERSION line
DoTest strip.tz2.truncoct.parm7.save strip.tz2.truncoct.parm7 -I %VERSION
fi
UNITNAME='Unstrip (Lig/Rec/Complex) command test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
# Unstrip Test
cat > strip.in <<EOF
noprogress
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.crd 1 1 parm ../tz2.truncoct.parm7
# Count res 17 as ligand, 1-13 as receptor, 1-13,17 as complex
# Complex
strip !(:1-13,17) outprefix complex
outtraj Complex.crd
unstrip
# Receptor
strip :WAT outprefix receptor
outtraj Receptor.crd
unstrip
# Ligand
strip !(:17) outprefix ligand parmopts nopdbinfo
outtraj Ligand.crd
EOF
RunCpptraj "$UNITNAME"
# Tell diff to ignore the VERSION line
DoTest strip.tz2.truncoct.parm7.save complex.tz2.truncoct.parm7 -I %VERSION
DoTest receptor.tz2.truncoct.parm7.save receptor.tz2.truncoct.parm7 -I %VERSION
DoTest ligand.tz2.truncoct.parm7.save ligand.tz2.truncoct.parm7 -I %VERSION
DoTest Ligand.crd.save Ligand.crd
DoTest Receptor.crd.save Receptor.crd
DoTest Complex.crd.save Complex.crd
fi
# Strip test that will work in parallel
UNITNAME='Multiple frame strip command test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > strip.in <<EOF
noprogress
parm ../tz2.parm7
trajin ../tz2.nc
strip !(:1) nobox
trajout res1.tz2.crd
EOF
RunCpptraj "Multi frame strip command test."
DoTest res1.tz2.crd.save res1.tz2.crd
fi
# Check that stripping topology with PDB info works
UNITNAME='Strip topology with PDB info'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > strip.in <<EOF
parm pdb.chignolin.parm7
parmstrip @/H
parmwrite out strip.pdb.chignolin.parm7
EOF
RunCpptraj "$UNITNAME"
DoTest strip.pdb.chignolin.parm7.save strip.pdb.chignolin.parm7 -I %VERSION
fi
EndTest
exit 0
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