gentoo resync : 18.12.2017

1 files changed, 105 insertions, 0 deletions

diff --git a/sci-chemistry/tinker/tinker-8.2.1.ebuild b/sci-chemistry/tinker/tinker-8.2.1.ebuild
new file mode 100644
index 000000000000..5dfafe90e1f4
--- /dev/null
+++ b/sci-chemistry/tinker/tinker-8.2.1.ebuild
@@ -0,0 +1,105 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+inherit eutils flag-o-matic fortran-2 java-pkg-opt-2 toolchain-funcs
+
+DESCRIPTION="Molecular modeling package that includes force fields, such as AMBER and CHARMM"
+HOMEPAGE="http://dasher.wustl.edu/tinker/"
+SRC_URI="http://dasher.wustl.edu/${PN}/downloads/${P}.tar.gz"
+
+SLOT="0"
+LICENSE="Tinker"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+IUSE="examples"
+
+DEPEND="
+	>=virtual/jdk-1.6"
+
+RDEPEND="
+	>=sci-libs/fftw-3.2.2-r1[fortran,threads]
+	dev-libs/maloc
+	!sys-apps/bar
+	!dev-util/diffuse
+	>=virtual/jre-1.6"
+
+RESTRICT="mirror"
+
+S="${WORKDIR}"/${PN}/source
+
+pkg_setup() {
+	fortran-2_pkg_setup
+	java-pkg-opt-2_pkg_setup
+	tc-has-openmp || die "Please use an openmp capable compiler like gcc[openmp]"
+}
+
+src_prepare() {
+	sed 's:strip:true:g' -i ../make/Makefile || die
+	[[ $(tc-getFC) =~ "ifort" ]] && eapply "${FILESDIR}"/${PV}-openmp.patch
+	default
+}
+
+src_compile() {
+	local javalib=
+	for i in $(java-config -g LDPATH | sed 's|:| |g'); do
+		[[ -f ${i}/libjvm.so ]] && javalib=${i}
+	done
+
+	# use dummy routines in pmpb.f instead of apbs calls
+	rm pmpb.c || die
+
+	if [[ $(tc-getFC) =~ "gfortran" ]]; then
+		append-flags -fopenmp
+		_omplib="-lgomp"
+	else
+		append-flags -openmp
+		_omplib="-liomp5"
+	fi
+
+	_fftwlib="$($(tc-getPKG_CONFIG) --libs fftw3 fftw3_threads)"
+
+	emake \
+		-f ../make/Makefile \
+		F77="$(tc-getFC)" \
+		CC="$(tc-getCC) -c" \
+		F77FLAGS=-c \
+		OPTFLAGS="${FFLAGS}" \
+		LINKFLAGS="${LDFLAGS} -Wl,-rpath ${javalib}" \
+		INCLUDEDIR="$(java-pkg_get-jni-cflags) -I${EPREFIX}/usr/include" \
+		LIBS="-lmaloc -L${javalib} -ljvm ${_omplib} ${_fftwlib}" \
+		all
+
+	mkdir "${S}"/../bin || die
+
+	emake \
+		-f ../make/Makefile \
+		BINDIR="${S}"/../bin \
+		rename_bin
+}
+
+src_test() {
+	cd "${WORKDIR}"/${PN}/test/
+	for test in *.run; do
+		einfo "Testing ${test} ..."
+		bash ${test} || die
+	done
+}
+
+src_install() {
+	dobin "${WORKDIR}"/${PN}/perl/mdavg "${WORKDIR}"/${PN}/bin/*
+
+	insinto /usr/share/${PN}/
+	doins -r "${WORKDIR}"/${PN}/params
+
+	dodoc \
+		"${WORKDIR}"/${PN}/doc/{*.txt,*.pdf,0README}
+
+	if use examples; then
+		insinto /usr/share/${P}
+		doins -r "${WORKDIR}"/${PN}/example
+
+		doins -r "${WORKDIR}"/${PN}/test
+	fi
+
+}