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160 lines
3.6 KiB
160 lines
3.6 KiB
# Copyright 1999-2012 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/pdb2pqr/pdb2pqr-1.5.0-r2.ebuild,v 1.11 2012/10/19 10:10:18 jlec Exp $
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EAPI="3"
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PYTHON_DEPEND="2:2.5"
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SUPPORT_PYTHON_ABIS="1"
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PYTHON_EXPORT_PHASE_FUNCTIONS="1"
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RESTRICT_PYTHON_ABIS="2.4 3.*"
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inherit autotools eutils fortran-2 flag-o-matic python toolchain-funcs versionator
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MY_PV=$(get_version_component_range 1-2)
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MY_P="${PN}-${MY_PV}"
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DESCRIPTION="An automated pipeline for performing Poisson-Boltzmann electrostatics calculations"
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LICENSE="BSD"
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HOMEPAGE="http://pdb2pqr.sourceforge.net/"
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SRC_URI="mirror://sourceforge/${PN}/${MY_P}.tar.gz"
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SLOT="0"
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IUSE="doc examples opal"
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KEYWORDS="amd64 ppc x86 ~amd64-linux ~x86-linux"
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RDEPEND="
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dev-python/numpy
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sci-chemistry/openbabel
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opal? ( dev-python/zsi )"
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DEPEND="${RDEPEND}"
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S="${WORKDIR}/${MY_P}"
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pkg_setup() {
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fortran-2_pkg_setup
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python_pkg_setup
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}
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src_prepare() {
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epatch "${FILESDIR}"/${PN}-1.4.0-ldflags.patch
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epatch "${FILESDIR}"/${PN}-1.4.0-automagic.patch
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epatch "${FILESDIR}"/${PN}-1.4.0-install.patch
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sed '50,200s:CWD:DESTDIR:g' -i Makefile.am \
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|| die "Failed to fix Makefile.am"
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python_src_prepare
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preparation() {
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eautoreconf
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}
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python_execute_function -s preparation
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}
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src_configure() {
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# we need to compile the *.so as pic
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append-flags -fPIC
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FFLAGS="${FFLAGS} -fPIC"
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configuration() {
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# Avoid automagic to numeric
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NUMPY="${EPREFIX}/$(python_get_sitedir)" \
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F77="$(tc-getFC)" \
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econf \
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$(use_with opal)
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}
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python_execute_function -s configuration
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}
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src_compile() {
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compilation() {
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emake || die
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}
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python_execute_function -s compilation
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}
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src_test() {
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testing() {
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emake -j1 test \
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|| die "tests failed"
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}
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python_execute_function -s testing
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}
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src_install() {
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installation() {
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dodir $(python_get_sitedir)/${PN}
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emake -j1 DESTDIR="${ED}$(python_get_sitedir)/${PN}" \
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PREFIX="" install || die "install failed"
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INPATH="$(python_get_sitedir)/${PN}"
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# generate pdb2pqr wrapper
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cat >> "${T}"/${PN}-$(python_get_version) <<-EOF
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#!/bin/sh
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$(PYTHON) ${EPREFIX}/${INPATH}/${PN}.py \$*
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EOF
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dobin "${T}"/${PN}-$(python_get_version) || die "Failed to install pdb2pqr wrapper."
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insinto "${INPATH}"
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doins __init__.py || \
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die "Setting up the pdb2pqr site-package failed."
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exeinto "${INPATH}"
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doexe ${PN}.py || die "Installing pdb2pqr failed."
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insinto "${INPATH}"/dat
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doins dat/* || die "Installing data failed."
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exeinto "${INPATH}"/extensions
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doexe extensions/* || \
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die "Failed to install extensions."
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insinto "${INPATH}"/src
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doins src/*.py || die "Installing of python scripts failed."
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exeinto "${INPATH}"/propka
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doexe propka/_propkalib.so || \
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die "Failed to install propka."
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insinto "${INPATH}"/propka
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doins propka/propkalib.py propka/__init__.py || \
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die "Failed to install propka."
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insinto "${INPATH}"/pdb2pka
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doins pdb2pka/*.{py,so,DAT,h} || \
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die "Failed to install pdb2pka."
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insinto "${INPATH}"/pdb2pka/
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doins pdb2pka/*.{py,so,DAT,h} || \
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die "Failed to install pdb2pka."
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}
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python_execute_function -s installation
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dosym ${PN}-$(python_get_version -f) /usr/bin/${PN}
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if use doc; then
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cd doc
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sh genpydoc.sh \
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|| die "genpydoc failed"
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dohtml -r *.html images pydoc \
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|| die "failed to install html docs"
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cd -
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fi
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if use examples; then
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insinto /usr/share/${PN}/
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doins -r examples || die "Failed to install examples."
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fi
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dodoc ChangeLog NEWS README AUTHORS || \
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die "Failed to install docs"
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}
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pkg_postinst() {
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python_mod_optimize ${PN}
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}
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pkg_postrm() {
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python_mod_cleanup ${PN}
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}
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