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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles jcoupling.in Jcoupling.dat jc.dat
TESTNAME='J-coupling tests'
Requires netcdf
INPUT="-i jcoupling.in"
# Test 1
UNITNAME='J-Coupling single frame test'
CheckFor maxthreads 1 file ../../dat/Karplus.txt
if [ $? -eq 0 ] ; then
cat > jcoupling.in <<EOF
noprogress
parm ../tz2.parm7
trajin ../tz2.nc 1 1
jcoupling outfile Jcoupling.dat kfile ../../dat/Karplus.txt
EOF
RunCpptraj "$UNITNAME"
DoTest Jcoupling.dat.save Jcoupling.dat
fi
UNITNAME='J-Coupling extended test'
CheckFor amberorcpptraj
if [ $? -eq 0 ] ; then
cat > jcoupling.in <<EOF
parm ../DPDP.parm7
trajin ../DPDP.nc
jcoupling out jc.dat :2
EOF
RunCpptraj "$UNITNAME."
DoTest jc.dat.save jc.dat
fi
EndTest
exit 0
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