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# Copyright 1999-2010 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/namd/namd-2.7_beta2-r1.ebuild,v 1.1 2010/06/24 20:37:03 jlec Exp $
inherit eutils toolchain-funcs flag-o-matic multilib
DESCRIPTION="A powerful and highly parallelized molecular dynamics code"
LICENSE="namd"
HOMEPAGE="http://www.ks.uiuc.edu/Research/namd/"
MY_PN="NAMD"
MY_PV="2.7b2"
SRC_URI="${MY_PN}_${MY_PV}_Source.tar.gz"
SLOT="0"
KEYWORDS="~amd64"
IUSE="cuda"
RESTRICT="fetch"
DEPEND="
app-shells/tcsh
sys-cluster/charm
=sci-libs/fftw-2*
dev-lang/tcl"
RDEPEND=${DEPEND}
NAMD_ARCH="Linux-x86_64-g++"
NAMD_DOWNLOAD="http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD"
S="${WORKDIR}/${MY_PN}_${MY_PV}_Source"
pkg_nofetch() {
echo
einfo "Please download ${MY_PN}_${MY_PV}_Source.tar.gz from"
einfo "${NAMD_DOWNLOAD}"
einfo "after agreeing to the license and then move it to"
einfo "${DISTDIR}"
einfo "Be sure to select the ${MY_PV} version!"
echo
}
src_unpack() {
unpack ${A}
cd "${S}"
CHARM_VERSION=$(best_version sys-cluster/charm | cut -d- -f3)
# apply a few small fixes to make NAMD compile and
# link to the proper libraries
epatch "${FILESDIR}"/namd-2.7_beta2-gentoo.patch
epatch "${FILESDIR}"/namd-2.7-ldflags.patch
epatch "${FILESDIR}"/namd-2.7-iml-dec.patch
sed -e "s:charm-6.1.3:charm-${CHARM_VERSION}:" \
Make.charm || \
die
rm -f charm-6.1.3.tar || die
# proper compiler and cflags
sed -e "s/g++/$(tc-getCXX)/" \
-e "s/gcc/$(tc-getCC)/" \
-e "s/CXXOPTS = -O3 -m64 -fexpensive-optimizations -ffast-math/CXXOPTS = ${CXXFLAGS}/" \
-e "s/COPTS = -O3 -m64 -fexpensive-optimizations -ffast-math/COPTS = ${CFLAGS}/" \
-i arch/${NAMD_ARCH}.arch || \
die "Failed to setup ${NAMD_ARCH}.arch"
sed -e "s/gentoo-libdir/$(get_libdir)/g" \
-e "s/gentoo-charm/charm-${CHARM_VERSION}/g" \
-i Makefile || die "Failed gentooizing Makefile."
sed -e "s/gentoo-libdir/$(get_libdir)/g" -i arch/Linux-x86_64.fftw || \
die "Failed gentooizing Linux-x86_64.fftw."
sed -e "s/gentoo-libdir/$(get_libdir)/g" -i arch/Linux-x86_64.tcl || \
die "Failed gentooizing Linux-x86_64.tcl."
if use cuda; then
CONFIG_OPTIONS="--with-cuda --cuda-prefix=/opt/cuda/$(get_libdir)"
fi
# configure
./config ${NAMD_ARCH} ${CONFIG_OPTIONS}
}
src_compile() {
# build namd
cd "${S}/${NAMD_ARCH}"
emake || die "Failed to build namd"
}
src_install() {
cd "${S}/${NAMD_ARCH}"
# the binaries
dobin ${PN}2 psfgen flipbinpdb flipdcd || \
die "Failed to install binaries"
cd "${S}"
# some docs
dodoc announce.txt license.txt notes.txt || \
die "Failed to install docs"
}
pkg_postinst() {
echo
einfo "For detailed instructions on how to run and configure"
einfo "NAMD please consults the extensive documentation at"
einfo "http://www.ks.uiuc.edu/Research/namd/"
einfo "and the NAMD tutorials available at"
einfo "http://www.ks.uiuc.edu/Training/Tutorials/"
einfo "Have fun :)"
echo
}
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