#!/bin/sh

if [ "$DO_PARALLEL" != "" ];  then
    exit 0
fi

. ../program_error.sh

echo "Running test to compute chemical shifts"
echo "(this tests many parts of the compiler and libraries)"
echo ""
../../bin/nab -c shifts.nab || error
../../bin/nab -c get_pep_info.nab || error
../../bin/nab -c get_ring_info.nab || error
../../bin/nab -c get_sugar_info.nab || error
../../bin/nab -c getresid_from_pdb.nab || error
../../bin/nab -c pointplane.nab || error
../../bin/nab -c read_obs_shifts.nab || error
../../bin/nab -c sbcoil.nab || error
../../bin/nab -c swap_shifts.nab || error
../../bin/nab -c write_sander_inp.nab || error
../../bin/nab -o shf shifts.o get_pep_info.o \
	get_ring_info.o get_sugar_info.o \
	getresid_from_pdb.o pointplane.o read_obs_shifts.o sbcoil.o \
	swap_shifts.o write_sander_inp.o || error
./shf 5pti 2> /dev/null > 5pti.shifts.tmp || error
grep -v '\$Id:' 5pti.shifts.tmp | sed 's/  -0\.000/   0.000/' > 5pti.shifts
rm 5pti.shifts.tmp

../dacdif 5pti.shifts.check 5pti.shifts

rm -f shf 5pti.shf 5pti.rdb
rm -f shifts.o get_pep_info.o get_ring_info.o get_sugar_info.o \
getresid_from_pdb.o pointplane.o read_obs_shifts.o sbcoil.o \
swap_shifts.o write_sander_inp.o
rm -f *.c
exit 0