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|
#!/bin/bash
. ../MasterTest.sh
CleanFiles cpptraj.in withtime.rst7 withtime.nc modtime.rst7 notime.rst7
INPUT='-i cpptraj.in'
TESTNAME='Set Time tests'
UNITNAME='Add time to restart test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
parm ../tz2.parm7
trajin ../tz2.rst7
time time0 10.1
trajout withtime.rst7
go
EOF
RunCpptraj "$UNITNAME"
DoTest withtime.rst7.save withtime.rst7
fi
UNITNAME='Remove time from restart test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
parm ../tz2.parm7
trajin withtime.rst7.save
time remove
trajout notime.rst7 title "trajectory generated by ptraj"
go
EOF
RunCpptraj "$UNITNAME"
DoTest ../tz2.rst7 notime.rst7
fi
UNITNAME='Add time to trajectory test'
CheckFor netcdf pnetcdf maxthreads 10
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc 1 10
time time0 100 dt 0.002
trajout withtime.nc
go
EOF
RunCpptraj "$UNITNAME"
NcTest withtime.nc.save withtime.nc
fi
UNITNAME='Modify time info test.'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
parm ../tz2.parm7
trajin withtime.nc.save 1 1
time time0 -50 update
trajout modtime.rst7
go
EOF
RunCpptraj "$UNITNAME"
DoTest modtime.rst7.save modtime.rst7
fi
EndTest
exit 0
|
