modifyed multiprecision gromacs 3.3.2

gromacs-3.3.2.ebuild (text/plain), 6.84 KB, created by Alexey Shvetsov on 2007-11-28 00:00:42 UTC

# Copyright 1999-2006 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.1.ebuild,v 1.1 2006/08/08 02:54:41 markusle Exp $

inherit eutils fortran

IUSE="X 3dnow altivec mpi xml double-precision single-precision sse sse2 static fortran blas lapack"

# mopac7 qm/mm is broken until we can get files from
# http://md.chem.rug.nl/~groenhof/qmmm.html
# or somewhere else...

DESCRIPTION="The ultimate molecular dynamics simulation package"
SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
HOMEPAGE="http://www.gromacs.org/"

LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~alpha ~x86 ~amd64 ~ppc64 ~sparc"

# gromacs uses fortran intrinsics such as RSHIFT that
# are currently missing from gfortran; hence we need
# to require g77 for the time being (see bug #141672).
FORTRAN="g77 gfortran"


#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-3.0.1
	mpi? ( virtual/mpi )
	>=sys-devel/binutils-2.15
	app-shells/tcsh
	X? ( x11-libs/libX11
                x11-libs/libXt
                x11-libs/libXp
                x11-libs/libXext
                x11-proto/xproto
                virtual/motif )
	xml? ( dev-libs/libxml2 )
	blas? ( virtual/blas )
	lapack? ( virtual/lapack )"

pkg_setup() {
	if use fortran; then
		fortran_pkg_setup
	fi
}

src_unpack() {
	unpack ${A}
	if use ppc64 && use altivec ; then
		epatch ${FILESDIR}/${PN}-ppc64-altivec.patch
	fi
        cd "${S}"

# Fix typos in a couple of files.
        sed -e "s:+0f:-f:" -i share/tutor/gmxdemo/demo \
                || die "Failed to fixup demo script."

# Fix a sandbox violation that occurs when re-emerging with mpi.
        sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \
        -i src/tools/Makefile.am \
        || die "sed tools/Makefile.am failed"

        sed -e "s:\$\$libdir:\$temp_libdir:" \
        -i src/tools/Makefile.am \
        || die "sed tools/Makefile.am failed"

# some things for people who wants both versions of gromacs single and double precision
	cd "${WORKDIR}"
	if use double-precision && use single-precision; then
	    cp -pR "${P}" "${P}-single"
	    cp -pR "${P}" "${P}-double"
	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
        local myconf ;

        case "${ARCH}" in

                x86)
                                myconf="$myconf $(use_enable sse ia32-sse)"
                                myconf="$myconf $(use_enable sse2 ia32-sse)"
                                myconf="$myconf $(use_enable 3dnow ia32-3dnow)"

        # If you don't enable at least one of the above, you must use g77, not gfortran.
                                if ! use sse && ! use sse2 && ! use 3dnow ; then

                                        if ! has_version "=sys-devel/gcc-3*" ; then
                                                die "If you must run gromacs without sse (not recommended) gfortranwill not work."
                                        else myconf="$myconf --enable-fortran" && fortran_pkg_setup

                                        fi
                                fi
                        ;;

		amd64)
                                myconf="$myconf --enable-x86-64-sse"
                        ;;

                ppc)
                                if use altivec ; then
                                        myconf="$myconf --enable-ppc-altivec --disable-fortran"
                                else
                                        if ! has_version "=sys-devel/gcc-3*" ; then

                                                die "If you must run gromacs without sse (not recommended) gfortran will not work."
                                        fi
                                        myconf="$myconf --enable-fortran" && fortran_pkg_setup
                                fi
                        ;;

                ppc64)
                                if use altivec ; then
                                        myconf="$myconf --enable-ppc-altivec --disable-fortran"
                                else
                                        if ! has_version "=sys-devel/gcc-3*" ; then
                                                die "If you must run gromacs without sse (not recommended) gfortran will not work."
                                        fi
                                        myconf="$myconf --enable-fortran" && fortran_pkg_setup
                                fi
                        ;;
		sparc)
                                if ! has_version "=sys-devel/gcc-3*" ; then

                                        die "If you must run gromacs without sse (not recommended) gfortran will not work."
                                else
                                        myconf="$myconf --enable-fortran" && fortran_pkg_setup
                                fi
                        ;;

                ia64)
                                myconf="$myconf --enable-ia64-asm"
                        ;;

                alpha)
                                myconf="$myconf --enable-axp-asm --disable-fortran"
                        ;;

        esac

	if use blas; then
		export LIBS="$LIBS -lblas"
	fi
	if use lapack; then
		export LIBS="$LIBS -llapack"
	fi
	myconf="${myconf} \
		--datadir=/usr/share \
		--bindir=/usr/bin \
		--libdir=/usr/$(get_libdir) \
		--with-fft=fftw3 \
		--program-suffix= \
		$(use_with xml) \
		$(use_enable mpi) \
		$(use_with X x) \
		$(use_with blas external-blas) \
		$(use_with lapack external-lapack) \
		$(use_enable static all-static)"

	if use double-precision && use single precision; then
	    cd "${WORKDIR}"/"${P}"-single
	    econf "${myconf}" \
		$(use_enable single-precision float) || die "Single Precision failed"
	    emake || die
	    cd "${WORKDIR}"/"${P}"-double
	    econf "${myconf}" \
		$(use_enable double-precision double) || die "Double Precision failed"
	    emake || die
	else
	    cd "${WORKDIR}"
	    econf "${myconf}" \
		$(use_enable double-precision double) \
		$(use_enable single-precision float) \
		--program-suffix="" || die "Configure failed"
	emake || die
	fi

}

src_install () {
	if use double-precision && use single precision; then
	    cd "${WORKDIR}"/"${P}"-single
	    make DESTDIR=${D} install || die
	    cd "${WORKDIR}"/"${P}"-double
	    make DESTDIR=${D} install || die
	else
	    cd "${WORKDIR}"
	    make DESTDIR=${D} install || die
	fi
	# Install documentation.
	dodoc AUTHORS COPYING INSTALL README

	#move html docs under /usr/share/doc
	#and leave examples and templates under /usr/gromacs...
	mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
}