--- /usr/portage/sci-chemistry/gromacs/gromacs-3.3.ebuild	2005-10-14 02:44:11.000000000 +0200
+++ /mnt/zeus/portageoverlay/sci-chemistry/gromacs/gromacs-3.3.1.ebuild	2006-04-09 13:10:42.000000000 +0200
@@ -4,7 +4,7 @@
 
 inherit eutils
 
-IUSE="altivec mpi xml2"
+IUSE="altivec mpi 3dnow sse double-precision"
 
 DESCRIPTION="The ultimate molecular dynamics simulation package"
 SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
@@ -12,62 +12,121 @@
 
 LICENSE="GPL-2"
 SLOT="0"
-KEYWORDS="~x86 ~amd64 ~ppc64"
+KEYWORDS="~x86 ~amd64 ~ppc64 ~ia64"
 
 #mpi is a local USE flag now
 #May become official when situation with mpich is cleared (now the only mpi implementation awailable is lam-mpi)
-DEPEND="=sci-libs/fftw-2.1*
-	mpi? ( >=sys-cluster/lam-mpi-6.5.6 )
-	>=sys-devel/binutils-2.10.91.0.2
-	app-shells/tcsh
-	xml2? ( dev-libs/libxml2 )"
-
-pkg_setup() {
-	# !!!Please note!!!
-	# for troublesome work gromacs should be compiled with the same mpi setting
-	# as fftw.
-	if use mpi; then
-		if ! built_with_use =sci-libs/fftw-2.1* mpi; then
-			die "=sci-libs/fftw-2.1* must be built with USE=mpi."
-		fi
-	fi
-}
+DEPEND="sci-libs/fftw
+	mpi? ( sys-cluster/lam-mpi )
+	>=sys-devel/binutils-2.12
+	app-shells/tcsh"
 
 src_unpack() {
-	unpack ${A}
-	if use ppc64 && use altivec ; then
-		epatch ${FILESDIR}/${PN}-ppc64-altivec.patch
+	unpack ${A} || die "unpack failed"
+	cd ${WORKDIR}
+	mv ${P} ${P}-single
+	if use double-precision; then
+		cp -pPR ${P}-single ${P}-double
+	fi
+	if use mpi; then
+		cp -pPR ${P}-single ${P}-mpi-single
+		if use double-precision; then
+			cp -pPR ${P}-single ${P}-mpi-double
+		fi
 	fi
 }
 
 src_compile() {
-	# static should work but something's broken.
-	# gcc spec file may be screwed up.
-	# Static linking should try -lgcc instead of -lgcc_s.
-	# For more info:
-	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
-	econf \
-		--enable-fortran \
-		--datadir=/usr/share/${P} \
-		--bindir=/usr/bin \
-		--libdir=/usr/lib \
-		$(use_with xml2 xml) \
-		$(use_enable mpi) \
-		$(use_enable altivec ppc-altivec) \
-		$(use_enable alpha axp-asm) || die "configure failed"
-
-#		$(use_enable static all-static) \
-
+	local flag
+	flag=`usev x86 amd64 ppc64 ia64`
+	local myconf="--libdir=/usr/lib"
+	case "${flag}" in
+	x86)
+		if use 3dnow; then
+			myconf="${myconf} --enable-ia32-3dnow"
+		fi
+		if use sse; then
+			myconf="${myconf} --enable-ia32-sse"
+		fi
+		;;
+	amd64)
+		if use sse; then
+			myconf="${myconf} --enable-x86-64-sse"
+		fi
+		;;
+	ppc64)
+		if use altivec; then
+			myconf="${myconf} --enable-ppc-altivec"
+		fi
+		;;
+	ia64)
+		myconf="${myconf} --enable-ia64-asm"
+		;;
+	*)
+		myconf="${myconf} --enable-fortran"
+		;;
+	esac
+
+	#build single precision package
+	cd ${WORKDIR}/${P}-single
+	econf ${myconf} || die "configure failed"
 	emake || die
+	#build double precision package
+	#defaults to suffix _d
+	if use double-precision; then
+		cd ${WORKDIR}/${P}-double
+		econf ${myconf} \
+			--enable-double || die "configure failed"
+		emake || die
+	fi
+	#build optional mpi support for mdrun
+	#binary will be mdrun_mpi
+	if use mpi; then
+		cd ${WORKDIR}/${P}-mpi-single
+		econf ${myconf} \
+			--enable-mpi \
+			--program-suffix=_mpi || die "configure failed"
+		make mdrun || die
+		#build optional mpi support for double precision package
+		#binary will be mdrun_mpi_d
+		if use double-precision; then
+			cd ${WORKDIR}/${P}-mpi-double
+			econf ${myconf} \
+				--enable-mpi \
+				--enable-double \
+				--program-suffix=_mpi_d || die "configure failed"
+			make mdrun || die
+		fi
+	fi
 }
 
 src_install () {
+	cd ${WORKDIR}/${P}-single
 	make DESTDIR=${D} install || die
-
 	# Install documentation.
 	dodoc AUTHORS COPYING INSTALL README
-
 	#move html docs under /usr/share/doc
-	#and leave examples and templates under /usr/gromacs...
-	mv ${D}/usr/share/${P}/html ${D}/usr/share/doc/${PF}
+	mv ${D}/usr/share/gromacs/html ${D}/usr/share/doc/${PF}/
+	if use double-precision; then
+	    cd ${WORKDIR}/${P}-double
+		make DESTDIR=${D} install || die
+	fi
+	if use mpi; then
+		cd ${WORKDIR}/${P}-mpi-single
+		make DESTDIR=${D} install-mdrun || die
+		if use double-precision; then
+			cd ${WORKDIR}/${P}-double
+			make DESTDIR=${D} install-mdrun || die
+		fi
+	fi
+}
+
+pkg_postinst() {
+	if use mpi; then
+		einfo "For parallel runs use mdrun_mpi."
+	fi
+
+	if use double-precision; then
+		einfo "For double precision use suffix _d for executables."
+	fi
 }