| # Copyright 1999-2015 Gentoo Foundation |
| # Distributed under the terms of the GNU General Public License v2 |
| # $Id$ |
| |
| EAPI=5 |
| |
| PYTHON_COMPAT=( python2_7 ) |
| DISTUTILS_SINGLE_IMPL=true |
| |
| inherit cmake-utils distutils-r1 flag-o-matic multilib toolchain-funcs |
| |
| GITHUB_REV="74fcb8676de69ed04ddab8976a8b05a6caaf4d65" |
| |
| DESCRIPTION="Evaluation of electrostatic properties of nanoscale biomolecular systems" |
| HOMEPAGE="http://www.poissonboltzmann.org/apbs/" |
| #SRC_URI="mirror://sourceforge/${PN}/${P}-source.tar.gz" |
| SRC_URI="https://github.com/Electrostatics/apbs-pdb2pqr/archive/${GITHUB_REV}.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=] |
| virtual/blas |
| sys-libs/readline |
| fetk? ( |
| sci-libs/fetk |
| sci-libs/amd |
| sci-libs/umfpack |
| sci-libs/superlu |
| ) |
| mpi? ( virtual/mpi ) |
| python? ( ${PYTHON_DEPS} ) |
| " |
| DEPEND="${DEPEND} |
| virtual/pkgconfig |
| doc? ( app-doc/doxygen ) |
| " |
| |
| S="${WORKDIR}"/${PN}-pdb2pqr-${GITHUB_REV}/${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 && 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 |
| $(cmake-utils_use_build doc DOC) |
| $(cmake-utils_use_build tools TOOLS) |
| -DENABLE_BEM=OFF |
| # ENABLE_BEM: Boundary element method using TABIPB |
| $(cmake-utils_use_enable debug DEBUG) |
| $(cmake-utils_use_enable debug VERBOSE_DEBUG) |
| $(cmake-utils_use_enable fast FAST) |
| $(cmake-utils_use_enable fetk FETK) |
| $(cmake-utils_use_enable mpi MPI) |
| $(cmake-utils_use_enable python PYTHON) |
| # ENABLE_TINKER: Enable TINKER support |
| $(cmake-utils_use_enable iapbs iAPBS) |
| # MAX_MEMORY: Set the maximum memory (in MB) to be used for a job |
| ) |
| cmake-utils_src_configure |
| if use python; then |
| cd tools/python && distutils-r1_src_configure |
| fi |
| } |
| |
| src_compile(){ |
| cmake-utils_src_compile |
| if use python; then |
| append-ldflags -L"${S}"/lib |
| cd tools/python && 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 && distutils-r1_src_install |
| rm -rf "${ED}"/usr/share/apbs/tools/python || die |
| fi |
| } |
