# New ports collection makefile for: gromacs
# Date created:		August 28 2004
# Whom:			Stephen Montgomery-Smith <stephen@math.missouri.edu>
#
# $FreeBSD$
#

PORTNAME=	gromacs
PORTVERSION=	4.0.5
CATEGORIES=	science
MASTER_SITES=	ftp://ftp.gromacs.org/pub/gromacs/

MAINTAINER=	flo@kasimir.com
COMMENT=	Compute molecular dynamics

USE_GNOME=	libxml2
USE_GMAKE=	yes
USE_AUTOTOOLS=	libtool:15
USE_LDCONFIG=	yes
CONFIGURE_ENV=	CPPFLAGS=-I${LOCALBASE}/include LDFLAGS=-L${LOCALBASE}/lib
CONFIGURE_ARGS=	--exec-prefix=${PREFIX} --program-suffix="" --enable-shared

PLIST_SUB=	BUILD=${MACHINE_ARCH}-portbld-freebsd${OSREL}

OPTIONS=	FFTW3	"Use FFT routines from math/fftw3"		on  \
		FFTW2	"Use FFT routines from math/fftw"		off \
		GSL	"Enable extra analysis using math/gsl"		on  \
		FLOAT	"Use single instead of double precision"	off \
		X11	"Build and install X11 programs"		on  \
		MPICH	"Enable MPI support using net/mpich2"		off \
		OMPI	"Enable MPI support using net/openmpi"		off

.include <bsd.port.pre.mk>

.if !defined(WITHOUT_FFTW3) && defined(WITH_FFTW2)
IGNORE=		cannot build with FFTW3 and FFTW2. Run 'make config' again and choose only one of them
.endif

.if defined(WITH_MPICH) && defined(WITH_OMPI)
IGNORE=		cannot build with MPICH and OpenMPI support. Run 'make config' again and choose only one of them
.endif

.if !defined(WITHOUT_FFTW3)
CONFIGURE_ARGS+=	--with-fft=fftw3
. if defined(WITH_FLOAT)
LIB_DEPENDS+=	fftw3f.5:${PORTSDIR}/math/fftw3-float
. else
LIB_DEPENDS+=	fftw3.5:${PORTSDIR}/math/fftw3
. endif
.else
. if defined(WITH_FFTW2)
CONFIGURE_ARGS+=	--with-fft=fftw2
.  if defined(WITH_FLOAT)
LIB_DEPENDS+=	sfftw.2:${PORTSDIR}/math/fftw-float
.  else
LIB_DEPENDS+=	fftw.2:${PORTSDIR}/math/fftw
.  endif
. else
CONFIGURE_ARGS+=	--with-fft=fftpack
. endif
.endif

.if !defined(WITHOUT_GSL)
CONFIGURE_ARGS+=	--with-gsl
LIB_DEPENDS+=	gsl.13:${PORTSDIR}/math/gsl
.else
CONFIGURE_ARGS+=	--without-gsl
.endif

.if !defined(WITHOUT_X11)
PLIST_SUB+=	X11=""
CONFIGURE_ARGS+=	--with-x
USE_XORG=	x11
.else
PLIST_SUB+=	X11="@comment "
CONFIGURE_ARGS+=	--without-x
.endif

.if defined(WITH_FLOAT)
PLIST_SUB+=	SUFFIX_D="" SUFFIX_DOUBLE=""
.else
CONFIGURE_ARGS+=	--disable-float
PLIST_SUB+=	SUFFIX_D=_d SUFFIX_DOUBLE=_double
.endif

.if defined(WITH_MPICH) || defined(WITH_OMPI)
CONFIGURE_ARGS+=	--enable-mpi
.if defined(WITH_MPICH)
CONFIGURE_ENV+=	MPICC=${PREFIX}/mpich2/bin/mpicc
BUILD_DEPENDS+=	${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
RUN_DEPENDS+=	${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
.elif defined(WITH_OMPI)
CONFIGURE_ENV+=	MPICC=${PREFIX}/mpi/openmpi/bin/mpicc
BUILD_DEPENDS+=	${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
RUN_DEPENDS+=	${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
.endif
PLIST_SUB+=	SUFFIX_MPI="_mpi" MPI=""
.else
PLIST_SUB+=	SUFFIX_MPI="" MPI="@comment "
.endif

MAN1=	anadock.1 \
	do_dssp.1 \
	editconf.1 \
	eneconv.1 \
	g_anaeig.1 \
	g_analyze.1 \
	g_angle.1 \
	g_bond.1 \
	g_bundle.1 \
	g_chi.1 \
	g_cluster.1 \
	g_clustsize.1 \
	g_confrms.1 \
	g_covar.1 \
	g_current.1 \
	g_density.1 \
	g_densmap.1 \
	g_dielectric.1 \
	g_dih.1 \
	g_dipoles.1 \
	g_disre.1 \
	g_dist.1 \
	g_dyndom.1 \
	g_enemat.1 \
	g_energy.1 \
	g_filter.1 \
	g_gyrate.1 \
	g_h2order.1 \
	g_hbond.1 \
	g_helix.1 \
	g_helixorient.1 \
	g_kinetics.1 \
	g_lie.1 \
	g_mdmat.1 \
	g_mindist.1 \
	g_morph.1 \
	g_msd.1 \
	g_nmeig.1 \
	g_nmens.1 \
	g_nmtraj.1 \
	g_order.1 \
	g_polystat.1 \
	g_potential.1 \
	g_principal.1 \
	g_rama.1 \
	g_rdf.1 \
	g_rms.1 \
	g_rmsdist.1 \
	g_rmsf.1 \
	g_rotacf.1 \
	g_saltbr.1 \
	g_sas.1 \
	g_sdf.1 \
	g_sgangle.1 \
	g_sham.1 \
	g_sorient.1 \
	g_spatial.1 \
	g_spol.1 \
	g_tcaf.1 \
	g_traj.1 \
	g_vanhove.1 \
	g_velacc.1 \
	g_wham.1 \
	gen_table.1 \
	genbox.1 \
	genconf.1 \
	genion.1 \
	genrestr.1 \
	gmxcheck.1 \
	gmxdump.1 \
	grompp.1 \
	highway.1 \
	make_edi.1 \
	make_ndx.1 \
	mdrun.1 \
	mk_angndx.1 \
	ngmx.1 \
	pdb2gmx.1 \
	protonate.1 \
	sigeps.1 \
	tpbconv.1 \
	trjcat.1 \
	trjconv.1 \
	trjorder.1 \
	wheel.1 \
	x2top.1 \
	xpm2ps.1 \
	xrama.1

.include <bsd.port.post.mk>