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|
#!/bin/bash
. ../MasterTest.sh
CleanFiles create.in crd?.dat crd?.gnu crd?.rst7 crd.rst7 mremd.nc traj1.dat mremd.traj.nc
INPUT="-i create.in"
TESTNAME='COORDS creation tests'
Requires netcdf
# Test COORDS creation and processing
cat > create.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
atomicfluct out crd1.dat byatom bfactor
createcrd crd1
run
crdfluct crdset crd1 out crd1.dat window 20 bfactor
runanalysis
EOF
RunCpptraj "COORDS data set creation and CRDFLUCT test."
DoTest crd1.dat.save crd1.dat
# Test velocities
UNITNAME='COORDS data set creation with velocities test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > create.in <<EOF
parm ../rGACC.full.parm7
trajin ../rGACC.full.nc
trajout crd1.rst7
trajout crd0.rst7 title " " nobox
createcrd crd1
run
crdout crd1 crd.rst7 title " " nobox time0 50961
EOF
RunCpptraj "$UNITNAME"
DoTest crd0.rst7 crd.rst7
DoTest crd1.rst7.save crd1.rst7
fi
# Test TRAJ creation and processing
cat > create.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
loadtraj name crd1
atomicfluct out traj1.dat byatom bfactor
run
crdfluct crdset crd1 out traj1.dat window 20 bfactor
runanalysis
EOF
RunCpptraj "TRAJ data set creation and CRDFLUCT test."
DoTest crd1.dat.save traj1.dat
# Test TRAJ creation with velocities
cat > create.in <<EOF
parm ../rGACC.full.parm7
loadtraj ../rGACC.full.nc name crd2
crdout crd2 crd2.rst7 time0 50961
EOF
RunCpptraj "TRAJ data set creation with velocities test."
DoTest crd1.rst7.save crd2.rst7
# Test appending
UNITNAME='COORDS data set append test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > create.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
createcrd crd3
run
crdaction crd3 distance :1 :12 out crd3.dat noheader
clear trajin
trajin ../tz2.nc 1 50
createcrd crd4
run
clear trajin
trajin ../tz2.nc 51 last
createcrd crd4
run
crdaction crd4 distance :1 :12 out crd4.dat noheader
EOF
RunCpptraj "$UNITNAME"
DoTest crd3.dat crd4.dat
fi
# Test that extended traj info is preserved
# NOTE: We compare against a save instead of the original trajectory since
# data that was originally double (temp0, cell_lengths, etc)
# loses precision when converted to float.
UNITNAME='COORDS test storing frame metadata'
cat > create.in <<EOF
parm ../Test_Ensemble_MREMD/rGACC.nowat.parm7
loadcrd ../Test_Ensemble_MREMD/rGACC.nowat.001 name MREMD
list dataset
crdout MREMD mremd.nc
EOF
RunCpptraj "$UNITNAME"
NcTest mremd.nc.save mremd.nc
UNITNAME='TRAJ test storing frame metadata'
cat > create.in <<EOF
parm ../Test_Ensemble_MREMD/rGACC.nowat.parm7
loadtraj ../Test_Ensemble_MREMD/rGACC.nowat.001 name MREMD
list dataset
crdout MREMD mremd.traj.nc
EOF
RunCpptraj "$UNITNAME"
NcTest ../Test_Ensemble_MREMD/rGACC.nowat.001 mremd.traj.nc
EndTest
exit 0
|
