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# Copyright 1999-2018 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=6
PYTHON_COMPAT=( python2_7 )
DISTUTILS_SINGLE_IMPL=true
COMMIT="74fcb8676de69ed04ddab8976a8b05a6caaf4d65"
inherit cmake-utils distutils-r1 flag-o-matic toolchain-funcs
DESCRIPTION="Evaluation of electrostatic properties of nanoscale biomolecular systems"
HOMEPAGE="https://www.poissonboltzmann.org/apbs/"
#SRC_URI="mirror://sourceforge/${PN}/${P}-source.tar.gz"
SRC_URI="https://github.com/Electrostatics/apbs-pdb2pqr/archive/${COMMIT}.zip -> ${P}.zip"
SLOT="0"
LICENSE="BSD"
KEYWORDS="amd64 ppc x86 ~amd64-linux ~x86-linux"
IUSE="debug doc examples fast +fetk iapbs mpi openmp python tools"
REQUIRED_USE="
iapbs? ( fetk )
mpi? ( !python )
python? ( tools fetk iapbs ${PYTHON_REQUIRED_USE} )"
RDEPEND="
dev-cpp/eigen:3
dev-libs/maloc[mpi=]
sys-libs/readline
virtual/blas
fetk? (
sci-libs/amd
sci-libs/fetk
sci-libs/superlu
sci-libs/umfpack
)
mpi? ( virtual/mpi )
python? ( ${PYTHON_DEPS} )
"
DEPEND="${RDEPEND}
virtual/pkgconfig
doc? ( app-doc/doxygen )
"
S="${WORKDIR}"/${PN}-pdb2pqr-${COMMIT}/${PN}
PATCHES=(
"${FILESDIR}"/${P}-multilib.patch
"${FILESDIR}"/${P}-manip.patch
"${FILESDIR}"/${P}-python.patch
)
src_prepare() {
cmake-utils_src_prepare
append-cppflags $($(tc-getPKG_CONFIG) --cflags eigen3)
sed \
-e "s:-lblas:$($(tc-getPKG_CONFIG) --libs blas):g" \
-e "/TOOLS_PATH/d" \
-i CMakeLists.txt || die
use doc && MAKEOPTS+=" -j1"
if use python; then
unset PATCHES || die
cd tools/python || die
distutils-r1_src_prepare
fi
}
src_configure() {
local mycmakeargs=(
-DCMAKE_SKIP_RPATH=ON
-DTOOLS_PATH="${ED%/}"/usr
-DSYS_LIBPATHS="${EPREFIX}"/usr/$(get_libdir)
-DLIBRARY_INSTALL_PATH=$(get_libdir)
-DFETK_PATH="${EPREFIX}"/usr/
-DBUILD_SHARED_LIBS=ON
-DENABLE_QUIT=OFF
-DBUILD_DOC=$(usex doc)
-DBUILD_TOOLS=$(usex tools)
-DENABLE_BEM=OFF
# ENABLE_BEM: Boundary element method using TABIPB
-DENABLE_DEBUG=$(usex debug)
-DENABLE_VERBOSE_DEBUG=$(usex debug)
-DENABLE_FAST=$(usex fast)
-DENABLE_FETK=$(usex fetk)
-DENABLE_MPI=$(usex mpi)
-DENABLE_PYTHON=$(usex python)
# ENABLE_TINKER: Enable TINKER support
-DENABLE_iAPBS=$(usex iapbs)
# MAX_MEMORY: Set the maximum memory (in MB) to be used for a job
)
cmake-utils_src_configure
if use python; then
cd tools/python || die
distutils-r1_src_configure
fi
}
src_compile(){
cmake-utils_src_compile
if use python; then
append-ldflags -L"${S}"/lib
cd tools/python || die
distutils-r1_src_compile
fi
}
src_test() {
python_export_best
cd tests || die
LD_LIBRARY_PATH="${S}"/lib "${PYTHON}" apbs_tester.py -l log || die
grep -q 'FAILED' log && die "Tests failed"
}
src_install() {
dodir /usr/bin
cmake-utils_src_install
local i
for i in "${ED}"/usr/bin/*; do
if [[ ! "${i}" =~ .*apbs$ ]]; then
mv "${i}" "${i}-apbs" || die
fi
done
if use python; then
cd tools/python || die
distutils-r1_src_install
rm -rf "${ED}"/usr/share/apbs/tools/python || die
fi
}
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