sci-chemistry/autodock/autodock-4.2.6.ebuild

# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Id$

EAPI=5

PYTHON_COMPAT=( python2_7 )

inherit autotools eutils python-any-r1 versionator

MY_PN="autodocksuite"
MY_P="${MY_PN}-${PV}"

DESCRIPTION="A suite of automated docking tools"
HOMEPAGE="http://autodock.scripps.edu/"
SRC_URI="http://autodock.scripps.edu/downloads/autodock-registration/tars/dist$(delete_all_version_separators)/${MY_P}-src.tar.gz"

LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="examples openmp test"

RDEPEND=""
DEPEND="test? ( ${PYTHON_DEPS} )"

S="${WORKDIR}/src"

PATCHES=(
	"${FILESDIR}"/${P}-buildsystem.patch
)

src_prepare() {
	local i

	epatch ${PATCHES[@]}

	sed \
		-e "s/\tcsh/\tsh/" \
		-i auto{dock,grid}/Makefile.am || die
	for i in autodock autogrid; do
		pushd $i &>/dev/null
		eautoreconf
		popd &>/dev/null
	done
}

src_configure() {
	local i
	for i in autodock autogrid; do
		pushd $i &>/dev/null
		econf $(use_enable openmp)
		popd &>/dev/null
	done
}

src_compile() {
	emake -C autodock
	emake -C autogrid
}

src_test() {
	elog "Testing autodock"
	cd "${S}/autodock/Tests" || die
	cp ../*.dat . || die
	${EPYTHON} test_autodock4.py || die "AutoDock tests failed."
	einfo "Testing autogrid"
	cd "${S}/autogrid/Tests" || die
	${EPYTHON} test_autogrid4.py || die "AutoGrid tests failed."
}

src_install() {
	if use openmp; then
		newbin autodock/autodock4.omp ${PN}4
		dobin autogrid/autogrid4
	else
		dobin autodock/autodock4 autogrid/autogrid4
	fi

	insinto /usr/share/${PN}
	doins -r \
		autodock/{AD4_parameters.dat,AD4_PARM99.dat} \
		$(usex examples "autodoc/EXAMPLES" "")

	DOCS=(
		RELEASENOTES
		autodock/{AUTHORS,README}
		autodock/USERGUIDES/AutoDock4.{0,1,2}_UserGuide.doc
		autodock/USERGUIDES/AutoDock4.2_UserGuide.pdf
	)
	einstalldocs
}

pkg_postinst() {
	elog "The AutoDock development team requests all users to fill out the"
	elog "registration form at:"
	echo
	elog "\thttp://autodock.scripps.edu/downloads/autodock-registration"
	echo
	elog "The number of unique users of AutoDock is used by Prof. Arthur J."
	elog "Olson and the Scripps Research Institude to support grant"
	elog "applications."
}