include ../config.h

#   note:  "make test" needs to follow "make", since it is very hard to
#          tell if the compiler is completely "made" or not.

test: duplex_test reflexive_test hashed_test shifts_test sff_test \
		rattle_min_test gb_test gb2_test rattle_md_test fd_test rembed_test \
		dhfrndpmtx_test prm_test asp_test aspnb_test cif_test
	@echo =====================================================

duplex_test::
	@echo =====================================================
	@echo   "Running test to make dna duplex:   "
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o duplex$(SFX) duplex.nab; \
		./duplex$(SFX) < duplex.in
	@-diff d01.pdb.check d01.pdb && ( echo "	PASSED"; rm -f d01.pdb ) \
		|| echo "	FAILED (possibly: see if diffs above look OK)"
	@-rm -f duplex$(SFX) d01.lin duplex.c

reflexive_test::
	@echo =====================================================
	@echo   "Running Reflexive test:   "
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o refl$(SFX) reflexive.nab; \
		./refl$(SFX) > ref.out
	@-diff ref.out.check ref.out && ( echo "	PASSED"; rm -f ref.out ) \
		|| echo "	FAILED (possibly: see if diffs above look OK)"
	@-rm -f refl$(SFX)

hashed_test::
	@echo =====================================================
	@echo   "Running test of hashed arrays:    "
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o hashed$(SFX) hash.nab
	@./hashed$(SFX) < hash.in > hash.out
	@-diff hash.out.check hash.out \
		&& ( echo "	PASSED"; rm -f hash.out ) \
		|| echo "	FAILED"
	@-rm -f hashed$(SFX)

shifts_test::
	@echo =====================================================
	@echo "Running test to compute chemical shifts"
	@echo "   (This tests many parts of the compiler and libraries)"
	@echo
	@$(BINDIR)/nab  $(NABFLAGS) -c shifts.nab 
	@$(BINDIR)/nab  $(NABFLAGS) -c get_pep_info.nab
	@$(BINDIR)/nab $(NABFLAGS) -c get_ring_info.nab 
	@$(BINDIR)/nab $(NABFLAGS) -c get_sugar_info.nab
	@$(BINDIR)/nab  $(NABFLAGS) -c getresid_from_pdb.nab 
	@$(BINDIR)/nab  $(NABFLAGS) -c pointplane.nab
	@$(BINDIR)/nab  $(NABFLAGS) -c read_obs_shifts.nab 
	@$(BINDIR)/nab  $(NABFLAGS) -c sbcoil.nab
	@$(BINDIR)/nab  $(NABFLAGS) -c swap_shifts.nab 
	@$(BINDIR)/nab  $(NABFLAGS) -c write_sander_inp.nab
	@$(BINDIR)/nab -o shf$(SFX) shifts.o get_pep_info.o \
		get_ring_info.o get_sugar_info.o \
		getresid_from_pdb.o pointplane.o read_obs_shifts.o sbcoil.o \
		swap_shifts.o write_sander_inp.o
	@echo
	@./shf$(SFX) 5pti 2> /dev/null | \
		grep -v '\$Id:' | sed 's/  -0\.000/   0.000/' > 5pti.shifts 
	@-diff 5pti.shifts.check 5pti.shifts \
		&& ( echo "	PASSED"; rm -f 5pti.shifts ) \
		|| echo "   FAILED (possibly: see if diffs above look OK)"
	@echo 
	@-rm -f shf$(SFX) 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

sff_test::
	@echo =====================================================
	@echo "Running test to do simple minimization"
	@echo "   (This tests the molecular mechanics interface)"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o sff$(SFX) ltest.nab
	@./sff$(SFX) > ltest.out
	@-diff ltest.out.check ltest.out \
		&& ( echo "	PASSED"; rm -f ltest.out ) \
		|| echo "   FAILED (possibly: see if diffs above look OK)"
	@echo 
	@-rm -f sff$(SFX) ltest.c

rattle_min_test::
	@echo =====================================================
	@echo "Running test to do simple minimization with shake"
	@echo "   (This tests the molecular mechanics interface)"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o sff$(SFX) rattle_min.nab
	@./sff$(SFX) > rattle_min.out
	@-diff rattle_min.out.check rattle_min.out \
		&& ( echo "	PASSED"; rm -f rattle_min.out ) \
		|| echo "   FAILED (possibly: see if diffs above look OK)"
	@echo 
	@-rm -f sff$(SFX) rattle_min.c

fd_test:: 
	@echo =====================================================
	@echo "Running test of fibre-diffraction module"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o fd$(SFX) fd.nab
	@./fd$(SFX) > /dev/null
	@-diff fd.pdb.check fd.pdb \
		&& ( echo "	PASSED"; rm -f fd.pdb ) \
		|| echo "   FAILED (possibly: see if diffs above look OK)"
	@echo 
	@-rm -f fd$(SFX) fd.c

gb_test::
	@echo =====================================================
	@echo "Running test to do simple minimization"
	@echo "   (This tests the generalized Born implementation)"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o sff$(SFX) gbrna.nab
	@./sff$(SFX) > gbrna.out
	@-diff gbrna.out.check gbrna.out \
		&& ( echo "	PASSED"; rm -f gbrna.out ) \
		|| echo "   FAILED (possibly: see if diffs above look OK)"
	@echo 
	@-rm -f sff$(SFX) gbrna.c

gb2_test::
	@echo =====================================================
	@echo "Running test to do simple minimization"
	@echo "   (This tests the ao generalized Born implementation)"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o sff$(SFX) gbtrx.nab
	@./sff$(SFX) > gbtrx.out
	@-diff gbtrx.out.check gbtrx.out \
		&& ( echo "	PASSED"; rm -f gbtrx.out ) \
		|| echo "   FAILED (possibly: see if diffs above look OK)"
	@echo 
	@-rm -f sff$(SFX) gbtrx.c

rattle_md_test::
	@echo =====================================================
	@echo "Running test to do molecular dynamics with rattle"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o sff$(SFX) rattle_md.nab
	@./sff$(SFX) > rattle_md.out
	@-diff rattle_md.out.check rattle_md.out \
		&& ( echo "	PASSED"; rm -f rattle_md.out ) \
		|| echo "   FAILED (possibly: see if diffs above look OK)"
	@echo 
	@-rm -f sff$(SFX) rattle_md.c

dg_test::
	@echo =====================================================
	@echo  "Running test of distance geometry:"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o dgt$(SFX) dg_gyrate.nab
	@./dgt$(SFX) > dg_gyrate.out
	@-diff dg_gyrate.out.check dg_gyrate.out \
		&& ( echo "	PASSED"; rm -f dg_gyrate.out ) \
		|| ( echo "   FAILED (possibly: see if diffs above look OK)"; \
		     cat dg_test.explain )
	@-rm -f dgt$(SFX) dg_gyrate.c

rembed_test::
	@echo =====================================================
	@echo  "Running test of randomized embedding"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o rembedt$(SFX) rembed.nab
	@./rembedt$(SFX) | grep gyration > rembed.out
	@-diff rembed.out.check rembed.out \
		&& ( echo "	PASSED"; rm -f rembed.out ) \
		|| (echo "   FAILED (OK if gyration radius is about 7 or 8)" )
	@-rm -f rembedt$(SFX) rembed.c

dhfrndpmtx_test::
	@echo =====================================================
	@echo   "Running test to compute NAB energy of 3dfr minus waters."
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o dhfrndpmtx$(SFX) dhfrndpmtx.nab
	@./dhfrndpmtx$(SFX) > dhfrndpmtx.out
	@echo "Compare the NAB energy with the previously computed Amber energy:"
	@echo "Amber8 total energy is 5184.0880"
	@grep 'NAB total energy' dhfrndpmtx.out
	@echo
	@-diff dhfrndpmtx.out.check dhfrndpmtx.out \
		&& ( echo "	PASSED"; rm -f dhfrndpmtx.out ) \
		|| echo "	FAILED (possibly: see if diffs above look OK)"
	@-rm -f dhfrndpmtx$(SFX) dhfrndpmtx.c

asp_test::
	@echo =====================================================
	@echo   "Running test to compute GB Newton-Raphson and normal modes:"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o asp$(SFX) asp.nab
	@./asp$(SFX) | tail -67 > asp.out
	@-diff asp.out.check asp.out \
		&& ( echo "	PASSED"; rm -f asp.out ) \
		|| echo "	FAILED (possibly: it is very common to see small diffs here)"
	@echo
	@-rm -f asp$(SFX) asp.c

aspnb_test::
	@echo =====================================================
	@echo   "Running test to compute non-GB Newton-Raphson and normal modes:"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o aspnb$(SFX) aspnb.nab
	@./aspnb$(SFX) | tail -67 > aspnb.out
	@-diff aspnb.out.check aspnb.out \
		&& ( echo "	PASSED"; rm -f aspnb.out ) \
		|| echo "	FAILED (possibly: it is very common to see small diffs here)"
	@echo
	@-rm -f aspnb$(SFX) aspnb.c

crambin_test::
	@echo =====================================================
	@echo   "Running test to compute crambin GB normal modes:"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o crambin$(SFX) crambin.nab
	@./crambin$(SFX) > crambin.out
	@-diff crambin.out.check crambin.out \
		&& ( echo "	PASSED"; rm -f crambin.out ) \
		|| echo "	FAILED (possibly: see if diffs above look OK)"
	@echo
	@-rm -f crambin$(SFX) crambin.c

prm_test::
	@echo =====================================================
	@echo   "Running test to create Amber force-field description"
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o prm$(SFX) prm.nab
	@./prm$(SFX) > prm.out1
	@tail -10 prm.out1 > prm.out
	@-diff prm.out.check prm.out \
		&& ( echo "	PASSED"; rm -f prm.out ) \
		|| echo "	FAILED (possibly: see if diffs above look OK)"
	@echo
	@echo =====================================================
	@echo   "checking the prmtop file:"
	@echo
	@tail -3209 tprmtop > tprmtop1
	@-diff tprmtop.check tprmtop1 \
		&& ( echo "	PASSED"; rm -f tprmtop1 ) \
		|| echo "	FAILED (possibly: see if diffs above look OK)"
	@-rm -f prm$(SFX) prm.c tleap.out leap.log tprmcrd prm.out1 tprmtop

cif_test::
	@echo =====================================================
	@echo   "Running test to create a simple mmCIF file "
	@echo
	@$(BINDIR)/nab $(NABFLAGS) -o cif$(SFX) cif.nab; ./cif$(SFX)
	@-diff gbrna.cif.check gbrna.cif && ( echo "	PASSED"; rm -f gbrna.cif ) \
		|| echo "	FAILED (possibly: see if diffs above look OK)"
	@-rm -f cif$(SFX) cif.c