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# Copyright 1999-2011 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/ambertools/ambertools-1.5-r1.ebuild,v 1.2 2011/08/02 14:42:37 alexxy Exp $
EAPI=4
inherit eutils fortran-2 toolchain-funcs
DESCRIPTION="A suite for carrying out complete molecular mechanics investigations"
HOMEPAGE="http://ambermd.org/#AmberTools"
SRC_URI="
AmberTools-${PV}.tar.bz2"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86 ~amd64-linux"
IUSE="openmp X"
RESTRICT="fetch"
RDEPEND="
virtual/cblas
virtual/lapack
sci-libs/clapack
sci-libs/arpack
sci-libs/cifparse-obj
sci-chemistry/mopac7
sci-libs/netcdf
sci-libs/fftw:2.1
sci-chemistry/reduce
virtual/fortran"
DEPEND="${RDEPEND}
dev-util/byacc
dev-libs/libf2c
sys-devel/ucpp"
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 \
"${FILESDIR}/${P}-bugfix_1-21.patch" \
"${FILESDIR}/${P}-gentoo2.patch"
cd "${S}"/AmberTools/src
rm -r \
arpack \
blas \
byacc \
lapack \
fftw-2.1.5 \
fftw-3.2.2 \
c9x-complex \
cifparse \
netcdf \
pnetcdf \
reduce \
ucpp-1.3 \
|| die
}
src_configure() {
cd "${S}"/AmberTools/src
sed -e "s:\\\\\$(LIBDIR)/arpack.a:-larpack:g" \
-e "s:\\\\\$(LIBDIR)/lapack.a:$(pkg-config lapack --libs) -lclapack:g" \
-e "s:\\\\\$(LIBDIR)/blas.a:$(pkg-config blas cblas --libs):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:GENTOO_CFLAGS:${CFLAGS} -DBINTRAJ :g" \
-e "s:GENTOO_CXXFLAGS:${CXXFLAGS}:g" \
-e "s:GENTOO_FFLAGS:${FFLAGS}:g" \
-e "s:GENTOO_LDFLAGS:${LDFLAGS}:g" \
-e "s:fc=g77:fc=$(tc-getFC):g" \
-e "s:\$netcdflib:$(pkg-config netcdf --libs):g" \
-e "s:NETCDF=\$netcdf:NETCDF=netcdf.mod: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="${myconf} -noX11"
use openmp && myconf="${myconf} -openmp"
./configure \
${myconf} \
-nobintraj \
-nomdgx \
-nomtkpp \
-nopython \
-nosleap \
gnu
}
src_compile() {
cd "${S}"/AmberTools/src
emake || die
}
src_test() {
cd "${S}"/AmberTools/test
make test || die
}
src_install() {
rm -r bin/chemistry bin/MMPBSA_mods
rm bin/ante-MMPBSA.py bin/extractFrcmod.py
for x in bin/*
do dobin ${x} || die
done
dobin AmberTools/src/antechamber/mopac.sh
sed -e "s:\$AMBERHOME/bin/mopac:mopac7:g" \
-i "${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}"
dodoc doc/AmberTools.pdf doc/leap_pg.pdf
dolib.a lib/*
insinto /usr/include/${PN}
doins include/*
insinto /usr/share/${PN}
doins -r dat
cd AmberTools
doins -r benchmarks
doins -r examples
doins -r test
cat >> "${T}"/99ambertools <<- EOF
AMBERHOME="${EPREFIX}/usr/share/ambertools"
EOF
doenvd "${T}"/99ambertools
}
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