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|
#!/bin/bash
. ../MasterTest.sh
CleanFiles box.in addbox.rst7 addbox.rst7.? addbox.rst7.10 \
modX.rst7 modX.rst7.? modX.rst7.10 \
frame1.rst7 tz2.box.rst7 tz2.vdw.rst7
TESTNAME='Box tests'
Requires netcdf maxthreads 10
INPUT="-i box.in"
UNITNAME='Box Test (Add box info)'
cat > box.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc 1 10
strip !(:1)
box x 42.428 y 42.428 z 42.428 alpha 109.471 beta 109.471 gamma 109.471
trajout addbox.rst7 time0 0
go
EOF
RunCpptraj "$UNITNAME"
DoTest addbox.rst7.1.save addbox.rst7.1
DoTest addbox.rst7.10.save addbox.rst7.10
UNITNAME='Box test (remove box info)'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > box.in <<EOF
parm ../tz2.parm7
parmstrip !(:1)
trajin addbox.rst7.1.save
box nobox
trajout frame1.rst7
EOF
RunCpptraj "$UNITNAME"
DoTest frame1.rst7.save frame1.rst7
fi
UNITNAME='Box test (Modify box length)'
cat > box.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc 1 10
strip !(:1)
box x 45.0
trajout modX.rst7 time0 0
go
EOF
RunCpptraj "$UNITNAME"
DoTest modX.rst7.1.save modX.rst7.1
DoTest modX.rst7.10.save modX.rst7.10
UNITNAME='Box test (auto orthogonal box, no radii)'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > box.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc 1 1
box auto offset 3.0 radii none
trajout tz2.box.rst7 time0 0
run
EOF
RunCpptraj "$UNITNAME"
DoTest tz2.box.rst7.save tz2.box.rst7
fi
UNITNAME='Box test (auto orthogonal box, VDW radii)'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > box.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc 1 1
box auto radii vdw
trajout tz2.vdw.rst7 time0 0
run
EOF
RunCpptraj "$UNITNAME"
DoTest tz2.vdw.rst7.save tz2.vdw.rst7
fi
EndTest
exit 0
|
