1 files changed, 114 insertions, 0 deletions
diff --git a/sci-chemistry/pdb2pqr/pdb2pqr-1.9.0-r3.ebuild b/sci-chemistry/pdb2pqr/pdb2pqr-1.9.0-r3.ebuild
new file mode 100644
index 000000000000..179e6448d605
--- /dev/null
+++ b/sci-chemistry/pdb2pqr/pdb2pqr-1.9.0-r3.ebuild
@@ -0,0 +1,114 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=5
+
+PYTHON_COMPAT=( python2_7 )
+
+inherit scons-utils fortran-2 flag-o-matic python-single-r1 toolchain-funcs
+
+DESCRIPTION="Automated pipeline for performing Poisson-Boltzmann electrostatics calculations"
+HOMEPAGE="https://www.poissonboltzmann.org/"
+SRC_URI="https://github.com/Electrostatics/apbs-${PN}/releases/download/${P}/${PN}-src-${PV}.tar.gz"
+
+SLOT="0"
+LICENSE="BSD"
+IUSE="doc examples opal +pdb2pka"
+KEYWORDS="amd64 x86 ~amd64-linux ~x86-linux"
+
+REQUIRED_USE="${PYTHON_REQUIRED_USE}"
+
+RDEPEND="${PYTHON_DEPS}
+	$(python_gen_cond_dep '
+		|| (
+			dev-python/numpy-python2[${PYTHON_MULTI_USEDEP}]
+			dev-python/numpy[${PYTHON_MULTI_USEDEP}]
+		)
+		sci-chemistry/openbabel-python[${PYTHON_MULTI_USEDEP}]
+		opal? ( dev-python/zsi[${PYTHON_MULTI_USEDEP}] )
+	')
+	pdb2pka? ( sci-chemistry/apbs[${PYTHON_SINGLE_USEDEP},-mpi] )"
+DEPEND="${RDEPEND}
+	dev-lang/swig:0"
+
+PATCHES=(
+	"${FILESDIR}"/${P}-flags.patch
+	"${FILESDIR}"/${P}-install-py.patch
+)
+
+pkg_setup() {
+	if [[ -z ${MAXATOMS} ]]; then
+		einfo "If you like to have support for more then 10000 atoms,"
+		einfo "export MAXATOMS=\"your value\""
+		export MAXATOMS=10000
+	else
+		einfo "Allow usage of ${MAXATOMS} during calculations"
+	fi
+	fortran-2_pkg_setup
+	python-single-r1_pkg_setup
+}
+
+src_prepare() {
+	find -type f \( -name "*\.pyc" -o -name "*\.pyo" \) -delete || die
+
+	export CXXFLAGS="${CXXFLAGS}"
+	export LDFLAGS="${LDFLAGS}"
+
+	epatch "${PATCHES[@]}"
+	tc-export CXX
+	rm -rf scons || die
+}
+
+src_configure() {
+	cat > build_config.py <<- EOF
+		PREFIX="${D}/$(python_get_sitedir)/${PN}"
+		#URL="http://<COMPUTER NAME>/pdb2pqr/"
+		APBS="${EPREFIX}/usr/bin/apbs"
+		#OPAL="http://nbcr-222.ucsd.edu/opal2/services/pdb2pqr_1.8"
+		#APBS_OPAL="http://nbcr-222.ucsd.edu/opal2/services/apbs_1.3"
+		MAX_ATOMS=${MAXATOMS}
+		BUILD_PDB2PKA=$(usex pdb2pka True False)
+		REBUILD_SWIG=True
+	EOF
+}
+
+src_compile() {
+	escons
+}
+
+src_test() {
+	local myesconsargs=( -j1 )
+	escons test
+	escons advtest
+	escons complete-test
+}
+
+src_install() {
+	dodir /usr/share/doc/${PF}/html
+	local lib
+
+	escons install
+
+	find "${D}$(python_get_sitedir)"/${PN}/{jmol,examples,doc,contrib} -delete || die
+
+	python_doscript "${FILESDIR}"/{${PN},pdb2pka}
+
+	for lib in apbslib.py{,c,o}; do
+		dosym ../../apbs/${lib} $(python_get_sitedir)/${PN}/pdb2pka/${lib}
+	done
+	dosym ../../_apbslib.so $(python_get_sitedir)/${PN}/pdb2pka/_apbslib.so
+	python_optimize
+
+	if use doc; then
+		pushd doc > /dev/null
+		docinto html
+		dodoc -r *.html images pydoc
+		popd > /dev/null
+	fi
+
+	use examples && \
+		insinto /usr/share/${PN}/ && \
+		doins -r examples
+
+	dodoc *md NEWS
+}