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#!/bin/bash
. ../MasterTest.sh
CleanFiles dih.in dihrms.dat toref.dat previous.dat totraj.dat phipsifluct.dat
TESTNAME='Dihedral RMSD tests'
Requires netcdf maxthreads 10
INPUT="-i dih.in"
UNITNAME='Dihedral RMSD tests (first, reference, reference traj.)'
cat > dih.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc 1 10
reference ../tz2.nc 1 [MyRef]
dihrms ToFirst out dihrms.dat noheader phi psi
dihrms ToRef ref [MyRef] out toref.dat noheader phi psi
# NOTE: All calculated values for same traj should be 0.0
dihrms ToTraj reftraj ../tz2.nc out totraj.dat phi psi
EOF
RunCpptraj "$UNITNAME"
DoTest dihrms.dat.save dihrms.dat
DoTest dihrms.dat.save toref.dat
DoTest totraj.dat.save totraj.dat
UNITNAME='Dihedral RMSD test (to previous)'
CheckFor notparallel
if [ $? -eq 0 ] ; then
cat > dih.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc 1 10
dihrms ToPrev previous out previous.dat phi psi
EOF
RunCpptraj "$UNITNAME"
DoTest previous.dat.save previous.dat
fi
UNITNAME='Dihedral RMS fluctuation test.'
cat > dih.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc 1 10
multidihedral PhiPsi phi psi
run
runanalysis avg PhiPsi[*] out phipsifluct.dat name Fluct
EOF
RunCpptraj "$UNITNAME"
DoTest phipsifluct.dat.save phipsifluct.dat
EndTest
exit 0
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