# Copyright 1999-2006 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 # $Header: $ 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 ~amd64" IUSE="" RESTRICT="fetch" DEPEND="|| ( app-shells/csh app-shells/tcsh ) virtual/libc sys-cluster/charm =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 }