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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles rms.in rmsd.dat test.crd T1.crd T2.crd maxmin.in maxmin.crd
TESTNAME='Outtraj tests'
Requires netcdf maxthreads 10
TOP="../tz2.truncoct.parm7"
# Test 1
INPUT="rms.in"
cat > rms.in <<EOF
noprogress
trajin ../tz2.truncoct.nc
outtraj test.crd title "trajectory generated by ptraj"
rms R0 first :2-11 out rmsd.dat
outtraj T1.crd
trajout T2.crd
EOF
RunCpptraj "RMSD Test with outtraj."
DoTest rmsd.dat.save rmsd.dat
DoTest T1.crd T2.crd
DoTest ../tz2.truncoct.crd test.crd
# Test 2
UNITNAME="Outtraj Test with maxmin."
CheckFor notparallel
if [ "$?" -eq 0 ] ; then
INPUT="maxmin.in"
cat > maxmin.in <<EOF
trajin ../tz2.truncoct.nc
rms R1 first :2-11
outtraj maxmin.crd maxmin R1 min 0.7 max 0.8
EOF
RunCpptraj "$UNITNAME"
DoTest maxmin.crd.save maxmin.crd
fi
EndTest
exit 0
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