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

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

if( ! $?DO_PARALLEL ) then
        setenv DO_PARALLEL " "
else
  set numprocs=`echo $DO_PARALLEL | awk -f ../numprocs.awk `
  if ( $numprocs > 19 ) then
      echo " DO_PARALLEL set to $DO_PARALLEL"
      goto toomany
  else if ( $?MP_PROCS)then
      if ($MP_PROCS > 19)then
#               --- For IBM AIX ---
          echo "    MP_PROCS set to "$MP_PROCS
          goto toomany
      endif
  endif
endif

cat <<EOF > mdin
  test of rdc and chemical shifts restraints for a DNA duplex
  The csa restraints are dummies, intended to match the rdc values
 &cntrl                                                                        
    pencut=0.05, nmropt=2,                                     
    imin=1, maxcyc=22, igb=1, rgbmax=25.,
    ntpr=1,
    ipnlty=1, cut=999.0, ntb=0, iscale=0, scalm=300., 
    ntc=1, ntb=0,
 /
 &wt type='END'  /                                                          
LISTOUT=POUT
DIPOLE=RST.dip3
CSA=RST.csa
END                                                                            
EOF

$DO_PARALLEL $sander -O -i mdin -c gcg.x -o gcg.csa_min.o < /dev/null || goto error

../dacdif -s -w gcg.csa_min.o.save gcg.csa_min.o
/bin/rm -f mdin restrt mdinfo
exit(0)

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

toomany:
    echo " too many processors for this test, exiting (Max = 19)"
    echo "============================================================"
    exit(0)