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104 lines
2.4 KiB
104 lines
2.4 KiB
# Copyright 1999-2012 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/tinker-6.ebuild,v 1.6 2012/10/19 10:30:49 jlec Exp $
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EAPI=2
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inherit eutils flag-o-matic fortran-2 java-pkg-opt-2 toolchain-funcs
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DESCRIPTION="Molecular modeling package that includes force fields, such as AMBER and CHARMM"
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HOMEPAGE="http://dasher.wustl.edu/tinker/"
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SRC_URI="http://dasher.wustl.edu/${PN}/downloads/${P}.tar.gz"
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SLOT="0"
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LICENSE="Tinker"
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KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
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IUSE="examples"
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DEPEND="
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>=virtual/jdk-1.6"
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RDEPEND="
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>=sci-libs/fftw-3.2.2-r1[fortran,threads]
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dev-libs/maloc
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!dev-util/diffuse
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>=virtual/jre-1.6"
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RESTRICT="mirror"
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S="${WORKDIR}"/${PN}${PV}/source
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pkg_setup() {
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fortran-2_pkg_setup
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java-pkg-opt-2_pkg_setup
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tc-has-openmp || die "Please use an openmp capable compiler like gcc[openmp]"
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}
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src_prepare() {
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sed 's:strip:true:g' -i ../make/Makefile
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[[ $(tc-getFC) =~ "ifort" ]] || epatch "${FILESDIR}"/${PV}-openmp.patch
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}
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src_compile() {
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local javalib=
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for i in $(java-config -g LDPATH | sed 's|:| |g'); do
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[[ -f ${i}/libjvm.so ]] && javalib=${i}
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done
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# use dummy routines in pmpb.f instead of apbs calls
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rm pmpb.c || die
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if [[ $(tc-getFC) =~ "gfortran" ]]; then
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append-flags -fopenmp
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_omplib="-lgomp"
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else
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append-flags -openmp
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_omplib="-liomp5"
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fi
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_fftwlib="$(pkg-config --libs fftw3 fftw3_threads)"
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emake \
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-f ../make/Makefile \
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F77="$(tc-getFC)" \
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CC="$(tc-getCC) -c" \
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F77FLAGS=-c \
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OPTFLAGS="${FFLAGS}" \
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LINKFLAGS="${LDFLAGS} -Wl,-rpath ${javalib}" \
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INCLUDEDIR="$(java-pkg_get-jni-cflags) -I${EPREFIX}/usr/include" \
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LIBS="-lmaloc -L${javalib} -ljvm ${_omplib} ${_fftwlib}" \
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all || die
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mkdir "${S}"/../bin || die
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emake \
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-f ../make/Makefile \
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BINDIR="${S}"/../bin \
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rename || die
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}
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src_test() {
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cd "${WORKDIR}"/${PN}${PV}/test/
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for test in *.run; do
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einfo "Testing ${test} ..."
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bash ${test} || die
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done
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}
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src_install() {
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dobin "${WORKDIR}"/${PN}${PV}/perl/mdavg "${WORKDIR}"/${PN}${PV}/bin/* || die
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insinto /usr/share/${PN}/
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doins -r "${WORKDIR}"/${PN}${PV}/params || die
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dodoc \
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"${WORKDIR}"/${PN}${PV}/doc/{*.txt,announce/release-*,*.pdf,0README} || die
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if use examples; then
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insinto /usr/share/${P}
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doins -r "${WORKDIR}"/${PN}${PV}/example || die
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doins -r "${WORKDIR}"/${PN}${PV}/test || die
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fi
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}
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