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# Copyright 2021-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
PYTHON_COMPAT=( python3_{8..11} )
BOINC_APP_OPTIONAL="true"
DOCS_BUILDER="sphinx"
DOCS_AUTODOC=0
DOCS_DIR="docs"
inherit python-single-r1 boinc-app docs flag-o-matic meson optfeature
DESCRIPTION="Program for docking ligands to proteins and nucleic acids"
HOMEPAGE="https://gitlab.com/Jukic/cmdock"
SRC_URI="https://gitlab.com/Jukic/${PN}/-/archive/v${PV}/${PN}-v${PV}.tar.gz"
S="${WORKDIR}/${PN}-v${PV}"
INSTALL_PREFIX="${EPREFIX}/opt/${P}"
LICENSE="LGPL-3 ZLIB"
SLOT="0/${PV}"
KEYWORDS="~amd64"
IUSE="apidoc boinc cpu_flags_x86_sse2"
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
RDEPEND="
${PYTHON_DEPS}
dev-lang/perl:*
boinc? ( sci-misc/boinc-wrapper )
"
DEPEND="
dev-cpp/eigen:3
dev-cpp/indicators
>=dev-cpp/pcg-cpp-0.98.1_p20210406-r1
dev-libs/cxxopts
"
BDEPEND="
doc? ( app-doc/doxygen )
"
PATCHES=( "${FILESDIR}"/cmdock-0.1.4-fix-detection.patch )
DOCS=( INSTALL.md README.md )
BOINC_MASTER_URL="https://www.sidock.si/sidock/"
BOINC_INVITATION_CODE="Crunch_4Science"
BOINC_APP_HELPTEXT=\
"The easiest way to do something useful with this application
is to attach it to SiDock@home BOINC project."
foreach_wrapper_job() {
sed -e "s:@PREFIX@:${INSTALL_PREFIX}:g" -i "${1}" || die
}
src_prepare() {
default
python_fix_shebang "${S}"/bin
}
src_configure() {
# very weird directory layout
local emesonargs=(
--prefix="${EPREFIX}/opt/${P}"
)
meson_src_configure
use cpu_flags_x86_sse2 || append-cppflags "-DBUNDLE_NO_SSE"
}
src_compile() {
meson_src_compile
# subshell prevents overriding global
# DOCS_BUILDER and DOCS_OUTDIR
(
DOCS_BUILDER="doxygen"
DOCS_OUTDIR="${S}/_build/html/api"
docs_compile
)
docs_compile
}
src_install() {
meson_src_install
python_optimize "${ED}"/opt/${P}/
if use boinc; then
doappinfo "${FILESDIR}"/app_info_${PV}.xml
dowrapper ${PN}-boinc-zcp
# install a blank file
touch "${T}"/docking_out || die
insinto $(get_project_root)
insopts -m 0644 --owner boinc --group boinc
doins "${T}"/docking_out
fi
}
pkg_postinst() {
optfeature "sdtether.py and sdrmsd.py scripts" "dev-python/numpy sci-chemistry/openbabel[python]"
use boinc && boinc-app_pkg_postinst
}
pkg_postrm() {
use boinc && boinc-app_pkg_postrm
}
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