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#!/bin/bash
. ../MasterTest.sh
CleanFiles calcstate.in state.dat curve.dat stateout states.dat trans.dat
INPUT='-i calcstate.in'
cat > calcstate.in <<EOF
readdata Phi9.dat name DIH
calcstate name State \
state C0,DIH:2,-105.0,-75.0 \
state C1,DIH:2,-135.0,-120.0 \
out state.dat \
curveout curve.dat \
stateout states.dat \
countout states.dat \
transout trans.dat
EOF
RunCpptraj "Calcstate test"
DoTest state.dat.save state.dat
DoTest curve.dat.save curve.dat
DoTest states.dat.save states.dat
DoTest trans.dat.save trans.dat
EndTest
exit 0
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