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# Copyright 1999-2008 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/namd/namd-2.6.ebuild,v 1.2 2008/06/03 02:12:24 mr_bones_ Exp $
inherit eutils 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"
MY_PV="2.6"
SRC_URI="${MY_PN}_${MY_PV}_Source.tar.gz"
SLOT="0"
KEYWORDS="~x86"
IUSE=""
RESTRICT="fetch"
DEPEND="app-shells/tcsh
virtual/libc
=sys-cluster/charm-5.9
=sci-libs/fftw-2*
=dev-lang/tcl-8.4*"
CHARM="charm-5.9"
NAMD_ARCH="Linux-i686-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 ${A}
# apply a few small fixes to make NAMD compile and
# link to the proper libraries
epatch "${FILESDIR}"/namd-2.6-gentoo.patch
cd "${S}"
# proper compiler and cflags
sed -e "s/g++/$(tc-getCXX)/" \
-e "s/CXXOPTS = -O3 -march=pentiumpro -ffast-math -static/CXXOPTS = ${CXXFLAGS}/" \
-e "s/gcc/$(tc-getCC)/" \
-e "s/COPTS = -O3 -march=pentiumpro -ffast-math -static/COPTS = ${CFLAGS}/" \
-i arch/${NAMD_ARCH}.arch || \
die "Failed to setup ${NAMD_ARCH}.arch"
# configure
./config tcl fftw ${NAMD_ARCH}
}
src_compile() {
# build namd
cd "${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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