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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles nastruct.in BP.*.dat BPstep.*.dat bases.pdb baseaxes.pdb basepairaxes.pdb \
Helix.*.dat Param.pdb SS.mol1.dat
# Test 2
TESTNAME='NAstruct tests'
Requires maxthreads 3
INPUT="-i nastruct.in"
cat > nastruct.in <<EOF
parm ../adh026.3.pdb
trajin ../adh026.3.pdb
nastruct naout adh026.dat
nastruct naout baseref.dat baseref Atomic_G.pdb.nastruct
nastruct naout groove.dat groovecalc 3dna
nastruct naout GuessBP.dat guessbp
EOF
RunCpptraj "NAstruct command test."
DoTest BP.adh026.dat.save BP.adh026.dat
DoTest BPstep.adh026.dat.save BPstep.adh026.dat
DoTest Helix.adh026.dat.save Helix.adh026.dat
DoTest BP.adh026.dat.save BP.baseref.dat
DoTest BPstep.adh026.dat.save BPstep.baseref.dat
DoTest Helix.adh026.dat.save Helix.baseref.dat
DoTest BPstep.groove.dat.save BPstep.groove.dat
DoTest BP.adh026.dat.save BP.GuessBP.dat
DoTest BPstep.adh026.dat.save BPstep.GuessBP.dat
DoTest Helix.adh026.dat.save Helix.GuessBP.dat
# Single strand
cat > nastruct.in <<EOF
parm ../adh026.3.pdb
trajin ../adh026.3.pdb
strip ^2
nastruct naout mol1.dat sscalc
EOF
RunCpptraj "NAstruct command test, single strand"
DoTest SS.mol1.dat.save SS.mol1.dat
EndTest
exit 0
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