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# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
EAPI=5
inherit eutils multilib toolchain-funcs flag-o-matic
DESCRIPTION="A powerful and highly parallelized molecular dynamics code"
LICENSE="namd"
HOMEPAGE="http://www.ks.uiuc.edu/Research/namd/"
MY_PN="NAMD"
SRC_URI="${MY_PN}_${PV}_Source.tar.gz"
SLOT="0"
KEYWORDS="~amd64"
IUSE=""
RESTRICT="fetch"
RDEPEND="
>=sys-cluster/charm-6.5.1-r2
sci-libs/fftw:3.0
dev-lang/tcl:0="
DEPEND="${RDEPEND}
app-shells/tcsh"
NAMD_ARCH="Linux-x86_64-g++"
NAMD_DOWNLOAD="http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD"
S="${WORKDIR}/${MY_PN}_${PV}_Source"
pkg_nofetch() {
echo
einfo "Please download ${MY_PN}_${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 ${PV} version!"
echo
}
src_prepare() {
CHARM_VERSION=$(best_version sys-cluster/charm | cut -d- -f3)
# apply a few small fixes to make NAMD compile and
# link to the proper libraries
epatch "${FILESDIR}"/namd-2.10-gentoo.patch
epatch "${FILESDIR}"/namd-2.7-iml-dec.patch
sed \
-e "/CHARMBASE =/s:= .*:= /usr/bin/charm-${CHARM_VERSION}:" \
-i Make.charm || die
# Remove charm distribution. We don't need it.
rm -f charm-*.tar
# proper compiler and cflags
sed \
-e "s/g++.*/$(tc-getCXX)/" \
-e "s/gcc.*/$(tc-getCC)/" \
-e "s/CXXOPTS = .*/CXXOPTS = ${CXXFLAGS} ${LDFLAGS}/" \
-e "s/COPTS = .*/COPTS = ${CFLAGS} ${LDFLAGS}/" \
-i arch/${NAMD_ARCH}.arch || die
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@/lib@/$(get_libdir)@g" -e '/FFTDIR=/s@=.*@=/usr@' -i arch/Linux-x86_64.fftw3 || die
sed -e "s/gentoo-libdir/$(get_libdir)/g" -i arch/Linux-x86_64.tcl || die
}
src_configure() {
# configure
./config ${NAMD_ARCH} --with-fftw3 --charm-arch . || die
}
src_compile() {
# build namd
cd "${S}/${NAMD_ARCH}"
emake
}
src_install() {
dodoc announce.txt license.txt notes.txt
cd "${S}/${NAMD_ARCH}"
# the binaries
dobin ${PN}2 psfgen flipbinpdb flipdcd
}
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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