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# Copyright 1999-2021 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=6
inherit 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"
RDEPEND="
>=sci-libs/fftw-3.2.2-r1[fortran,threads]
dev-libs/maloc
!sys-apps/bar
!dev-util/diffuse
>=virtual/jre-1.6
"
DEPEND="
${RDEPEND}
>=virtual/jdk-1.6
virtual/pkgconfig
"
RESTRICT="mirror"
S="${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
}
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