#!/bin/csh -f
#TEST-PROGRAM sander
#TEST-DESCRIP TO_BE_DEtermined
#TEST-PURPOSE regression, basic
#TEST-STATE   undocumented

if( ! $?TESTsander ) set TESTsander = "../../bin/sander"
if( ! $?DO_PARALLEL ) then
        setenv DO_PARALLEL " "
endif

cat > mdin <<EOF
netCDF output test
 &cntrl
   nstlim = 10, nscm=10000,ig=3261
   cut=3.0, igb=0
   ntx=1, irest=0, ntb=1, ntpr=1,
   dt=0.002, nrespa=1,
   ntt=3, tempi=300.0, temp0 = 300., gamma_ln=1.0,
   ntc=2, ntf=2, tol=0.000001,
   ntwr = 0, ntwx=1,ntwv=-1,ntwe=0,ioutfm=1,ntwprt=28
 /
EOF

set output = bintraj.out

# sander may exit with failure if it has not been built with bintraj.
# Thus errors with the test are determined by the existence of an output file.
/bin/rm -f $output
$DO_PARALLEL $TESTsander -O -i mdin -p xprmtop -c xprmcrd -o $output \
    -x mdtrj.nc < /dev/null
if ( ! -e $output ) then
    goto error
endif

set no_bintraj = 'reconfigure using the -bintraj flag'
grep "$no_bintraj" $output > /dev/null
if ( ! $status ) then
    echo "sander was not built with netCDF support." 
    ../dacdif $output.save $output
    /bin/rm -f mdinfo mdtrj.nc mdin restrt
    exit(0)
endif

if ( -e ../../bin/ncdump ) then
   set ncdump = "../../bin/ncdump"
else
   set ncdump = "`which ncdump`"
   if ( ! -x "$ncdump" ) then
      echo "Could not find ncdump: quitting"
      exit 0
   endif
endif
$ncdump -h mdtrj.nc >nc_headers
../dacdif nc_headers.save nc_headers

exit(0)

error:
echo "  ${0}:  Program error"
exit(1)