From d938920a33f03124f4e211a67d9291283442caa1 Mon Sep 17 00:00:00 2001
From: V3n3RiX <venerix@koprulu.sector>
Date: Thu, 14 Sep 2023 10:46:43 +0100
Subject: gentoo auto-resync : 14:09:2023 - 10:46:43

---
 sci-chemistry/autodock/autodock-4.2.6-r1.ebuild | 111 ++++++++++++++++++++++++
 1 file changed, 111 insertions(+)
 create mode 100644 sci-chemistry/autodock/autodock-4.2.6-r1.ebuild

(limited to 'sci-chemistry/autodock/autodock-4.2.6-r1.ebuild')

diff --git a/sci-chemistry/autodock/autodock-4.2.6-r1.ebuild b/sci-chemistry/autodock/autodock-4.2.6-r1.ebuild
new file mode 100644
index 000000000000..463c23ee2e01
--- /dev/null
+++ b/sci-chemistry/autodock/autodock-4.2.6-r1.ebuild
@@ -0,0 +1,111 @@
+# Copyright 1999-2023 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+inherit autotools readme.gentoo-r1
+
+MY_PN="autodocksuite"
+MY_P="${MY_PN}-${PV}"
+
+DESCRIPTION="A suite of automated docking tools"
+HOMEPAGE="https://autodock.scripps.edu/"
+SRC_URI="
+	https://autodock.scripps.edu/downloads/autodock-registration/tars/dist$(ver_rs 1- '')/${MY_P}-src.tar.gz
+	https://dev.gentoo.org/~andrewammerlaan/${PN}-4.2.6-drop-register-keyword.patch
+"
+S="${WORKDIR}/src"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="examples openmp"
+# Tests require python2
+RESTRICT="test"
+
+# False positives caused by nested configure scripts
+QA_CONFIGURE_OPTIONS=".*"
+
+DISABLE_AUTOFORMATTING="yes"
+DOC_CONTENTS="
+The AutoDock development team requests all users to fill out the
+registration form at:
+
+http://autodock.scripps.edu/downloads/autodock-registration
+
+The number of unique users of AutoDock is used by Prof. Arthur J.
+Olson and the Scripps Research Institude to support grant
+applications.
+"
+
+PATCHES=(
+	"${FILESDIR}"/${P}-buildsystem.patch
+	"${DISTDIR}"/${PN}-4.2.6-drop-register-keyword.patch
+)
+
+src_prepare() {
+	default
+
+	local i
+
+	sed \
+		-e "s/\tcsh/\tsh/" \
+		-i auto{dock,grid}/Makefile.am || die
+	for i in autodock autogrid; do
+		pushd $i &>/dev/null
+		eautoreconf
+		popd &>/dev/null
+	done
+}
+
+src_configure() {
+	local i
+	for i in autodock autogrid; do
+		pushd $i &>/dev/null
+		econf $(use_enable openmp)
+		popd &>/dev/null
+	done
+}
+
+src_compile() {
+	emake -C autodock
+	emake -C autogrid
+}
+
+# Refer: https://github.com/gentoo/gentoo/pull/31489/files#r1321120609
+#src_test() {
+#	elog "Testing autodock"
+#	cd "${S}/autodock/Tests" || die
+#	cp ../*.dat . || die
+#	${EPYTHON} test_autodock4.py || die "AutoDock tests failed."
+#	einfo "Testing autogrid"
+#	cd "${S}/autogrid/Tests" || die
+#	${EPYTHON} test_autogrid4.py || die "AutoGrid tests failed."
+#}
+
+src_install() {
+	if use openmp; then
+		newbin autodock/autodock4.omp ${PN}4
+		dobin autogrid/autogrid4
+	else
+		dobin autodock/autodock4 autogrid/autogrid4
+	fi
+
+	insinto /usr/share/${PN}
+	doins -r \
+		autodock/{AD4_parameters.dat,AD4_PARM99.dat} \
+		$(usex examples "autodock/EXAMPLES" "")
+
+	DOCS=(
+		RELEASENOTES
+		autodock/{AUTHORS,README}
+		autodock/USERGUIDES/AutoDock4.{0,1,2}_UserGuide.doc
+		autodock/USERGUIDES/AutoDock4.2_UserGuide.pdf
+	)
+	einstalldocs
+	readme.gentoo_create_doc
+}
+
+pkg_postinst() {
+	readme.gentoo_print_elog
+}
-- 
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