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# Copyright 1999-2009 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/pdb2pqr/pdb2pqr-1.3.0.ebuild,v 1.6 2009/05/24 07:50:41 je_fro Exp $
inherit eutils fortran multilib flag-o-matic distutils
DESCRIPTION="pdb2pqr is an automated pipeline for performing Poisson-Boltzmann electrostatics calculations"
LICENSE="BSD"
HOMEPAGE="http://pdb2pqr.sourceforge.net/"
SRC_URI="mirror://sourceforge/${PN}/${P}.tar.gz"
SLOT="0"
IUSE=""
KEYWORDS="amd64 x86"
DEPEND="dev-lang/python
dev-python/numpy"
RDEPEND="${DEPEND}"
FORTRAN="g77 gfortran"
src_unpack() {
unpack ${A}
cd "${S}"
epatch "${FILESDIR}"/${P}-gcc4.3.patch
epatch "${FILESDIR}"/${P}-ldflags.patch
}
src_compile() {
# we need to compile the *.so as pic
append-flags -fPIC
FFLAGS="${FFLAGS} -fPIC"
F77="${FORTRANC}" econf || die "econf failed"
emake || die "emake failed"
}
src_install() {
python_version
INPATH="/usr/$(get_libdir)/python${PYVER}/site-packages/${PN}"
insinto "${INPATH}"
doins __init__.py || \
die "Setting up the pdb2pqr site-package failed."
exeinto "${INPATH}"
doexe ${PN}.py || die "Installing pdb2pqr failed."
exeinto "${INPATH}"/propka
doexe propka/_propkalib.so || \
die "Failed to install propka."
exeinto "${INPATH}"/extensions
doexe extensions/* || \
die "Failed to install extensions."
insinto "${INPATH}"/propka
doins propka/propkalib.py propka/__init__.py || \
die "Failed to install propka."
insinto "${INPATH}"/src
doins src/* || die "Installing of python scripts failed."
insinto "${INPATH}"/dat
doins dat/* || die "Installing data failed."
# generate pdb2pqr wrapper
cat >> "${T}"/${PN} <<-EOF
#!/bin/sh
${python} ${INPATH}/${PN}.py \$*
EOF
exeinto /usr/bin
doexe "${T}"/${PN} || die "Failed to install pdb2pqr wrapper."
dodoc ChangeLog NEWS README AUTHORS || \
die "Failed to install docs"
dohtml -r doc/* || die "Failed to install html docs."
}
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