144 lines
3.3 KiB
Bash
144 lines
3.3 KiB
Bash
# Copyright 1999-2013 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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# $Id$
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EAPI=4
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inherit eutils fortran-2 multilib toolchain-funcs
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DESCRIPTION="A suite for carrying out complete molecular mechanics investigations"
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HOMEPAGE="http://ambermd.org/#AmberTools"
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SRC_URI="
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AmberTools-${PV}.tar.bz2
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mirror://gentoo/${P}-bugfix_1-10.patch.xz"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="~amd64 ~x86 ~amd64-linux"
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IUSE="mpi openmp static-libs X"
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RESTRICT="fetch"
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RDEPEND="
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virtual/cblas
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virtual/lapack
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sci-libs/clapack
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sci-libs/arpack
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sci-libs/cifparse-obj
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sci-chemistry/mopac7
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sci-libs/netcdf
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sci-libs/fftw:2.1
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sci-chemistry/reduce"
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DEPEND="${RDEPEND}
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dev-util/byacc
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dev-libs/libf2c
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sys-devel/ucpp
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virtual/pkgconfig"
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S="${WORKDIR}/amber11"
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pkg_nofetch() {
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einfo "Go to ${HOMEPAGE} and get ${A}"
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einfo "Place it in ${DISTDIR}"
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}
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pkg_setup() {
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fortran-2_pkg_setup
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if use openmp; then
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tc-has-openmp || \
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die "Please select an openmp capable compiler like gcc[openmp]"
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fi
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AMBERHOME="${S}"
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}
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src_prepare() {
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epatch \
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"${WORKDIR}/${P}-bugfix_1-10.patch" \
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"${FILESDIR}/${P}-gentoo.patch"
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cd AmberTools/src
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rm -r arpack blas lapack fftw-2.1.5 c9x-complex cifparse netcdf pnetcdf reduce ucpp-1.3 || die
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}
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src_configure() {
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cd AmberTools/src
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sed \
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-e "s:\\\\\$(LIBDIR)/arpack.a:-larpack:g" \
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-e "s:\\\\\$(LIBDIR)/lapack.a:$($(tc-getPKG_CONFIG) --libs lapack) -lclapack:g" \
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-e "s:\\\\\$(LIBDIR)/blas.a:$($(tc-getPKG_CONFIG) --libs blas cblas):g" \
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-e "s:\\\\\$(LIBDIR)/libdrfftw.a:${EPREFIX}/usr/$(get_libdir)/libdrfftw.a:g" \
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-e "s:\\\\\$(LIBDIR)/libdfftw.a:${EPREFIX}/usr/$(get_libdir)/libdrfftw.a:g" \
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-e "s:CFLAGS=:CFLAGS=${CFLAGS} -DBINTRAJ :g" \
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-e "s:FFLAGS=:FFLAGS=${FFLAGS} :g" \
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-e "s:LDFLAGS=$ldflags:LDFLAGS=${LDFLAGS}:g" \
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-e "s:fc=g77:fc=$(tc-getFC):g" \
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-e "s:\$netcdflib:$($(tc-getPKG_CONFIG) --libs netcdf):g" \
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-e "s:NETCDF=\$netcdf:NETCDF=netcdf.mod:g" \
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-e "s:-O3::g" \
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-i configure || die
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sed -e "s:arsecond_:arscnd_:g" \
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-i sff/time.c \
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-i sff/sff.h \
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-i sff/sff.c || die
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sed -e "s:\$(NAB):\$(NAB) -lrfftw:g" \
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-i nss/Makefile || die
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local myconf
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use X || myconf="${myconf} -noX11"
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for x in mpi openmp; do
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use ${x} && myconf="${myconf} -${x}"
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done
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./configure \
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${myconf} \
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-nobintraj \
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-nomdgx \
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-nopython \
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-nomtkpp \
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gnu
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# $(expr match "$(tc-getCC)" '.*\([a-z]cc\)')
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}
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src_compile() {
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cd AmberTools/src
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emake
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}
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src_install() {
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rm -r bin/chemistry bin/MMPBSA_mods
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rm bin/ante-MMPBSA.py bin/extractFrcmod.py
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for x in bin/*
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do dobin ${x} || die
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done
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rm "${ED}/usr/bin/yacc"
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dobin AmberTools/src/antechamber/mopac.sh
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sed -e "s:\$AMBERHOME/bin/mopac:mopac7:g" \
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-i "${ED}/usr/bin/mopac.sh" || die
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# Make symlinks untill binpath for amber will be fixed
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dodir /usr/share/${PN}/bin
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cd "${ED}/usr/bin"
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for x in *; do
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dosym /usr/bin/${x} /usr/share/${PN}/bin/${x}
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done
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cd "${S}"
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# sed -e "s:\$AMBERHOME/dat:\$AMBERHOME/share/ambertools/dat:g" \
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# -i "${ED}/usr/bin/xleap" \
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# -i "${ED}/usr/bin/tleap" || die
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dodoc doc/AmberTools.pdf doc/leap_pg.pdf
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use static-libs && dolib.a lib/*
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insinto /usr/include/${PN}
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doins include/*
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insinto /usr/share/${PN}
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doins -r dat
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cd AmberTools
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doins -r benchmarks examples test
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cat >> "${T}"/99ambertools <<- EOF
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AMBERHOME="${EPREFIX}/usr/share/ambertools"
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EOF
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doenvd "${T}"/99ambertools
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}
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