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