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# Copyright 1999-2010 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/cns/cns-1.2.1.ebuild,v 1.6 2010/06/28 21:05:46 jlec Exp $
inherit eutils fortran toolchain-funcs versionator flag-o-matic
MY_PN="${PN}_solve"
MY_PV="$(delete_version_separator 2)"
MY_P="${MY_PN}_${MY_PV}"
DESCRIPTION="Crystallography and NMR System"
HOMEPAGE="http://cns.csb.yale.edu/"
SRC_URI="!openmp? ( ${MY_P}_all.tar.gz )
openmp? ( ${MY_P}_all-mp.tar.gz )"
RESTRICT="fetch"
LICENSE="cns"
SLOT="0"
KEYWORDS="amd64 ~ppc ~x86"
IUSE="openmp"
RDEPEND="app-shells/tcsh"
DEPEND="${RDEPEND}"
S="${WORKDIR}/${MY_P}"
FORTRAN="g77 gfortran"
pkg_nofetch() {
elog "Fill out the form at http://cns.csb.yale.edu/cns_request/"
elog "and place these files:"
elog ${A}
elog "in ${DISTDIR}."
}
pkg_setup() {
fortran_pkg_setup
if use openmp; then
if [[ gcc-major-version < 4 ]] \
|| ( [[ gcc-major-version < 4 ]] && [[ gcc-minor-version < 2 ]] ); then
local msg="Sorry, you need gcc 4.2 or newer to use OpenMP."
eerror "$msg"
die "$msg"
fi
fi
}
src_unpack() {
unpack ${A}
cd "${S}"
use openmp && append-fflags -fopenmp
use openmp && append-ldflags -lgomp
# Someone already did the same in the openmp version, apparently
use openmp || epatch "${FILESDIR}"/1.2-allow-unknown-architectures.patch
# the code uses Intel-compiler-specific directives
use openmp && epatch "${FILESDIR}"/${PV}-allow-gcc-openmp.patch
# Set up location for the build directory
# Uses obsolete `sort` syntax, so we set _POSIX2_VERSION
cp "${FILESDIR}"/cns_solve_env_sh "${T}"/
sed -i \
-e "s:_CNSsolve_location_:${S}:g" \
-e "17 s:\(.*\):\1\nsetenv _POSIX2_VERSION 199209:g" \
"${S}"/cns_solve_env
sed -i \
-e "s:_CNSsolve_location_:${S}:g" \
-e "17 s:\(.*\):\1\nexport _POSIX2_VERSION; _POSIX2_VERSION=199209:g" \
"${T}"/cns_solve_env_sh
}
src_compile() {
local GLOBALS
local MALIGN=
if [[ ${FORTRANC} = g77 ]]; then
GLOBALS="-fno-globals"
MALIGN='\$(CNS_MALIGN_I86)'
fi
# Set up the compiler to use
pushd instlib/machine/unsupported/g77-unix 2>/dev/null
ln -s Makefile.header Makefile.header.${FORTRANC} || die
popd 2>/dev/null
# make install really means build, since it's expected to be used in-place
emake \
CC="$(tc-getCC)" \
F77="${FORTRANC}" \
LD="${FORTRANC}" \
CCFLAGS="${CFLAGS} -DCNS_ARCH_TYPE_\$(CNS_ARCH_TYPE) \$(EXT_CCFLAGS)" \
LDFLAGS="${LDFLAGS}" \
F77OPT="${FFLAGS:- -O2} ${MALIGN}" \
F77STD="${GLOBALS}" \
g77install \
|| die "emake failed"
}
src_test() {
# We need to force on g77 manually, because we can't get aliases working
# when we source in a -c
einfo "Running tests ..."
sh -c \
"export CNS_G77=ON; source .cns_solve_env_sh; make run_tests" \
|| die "tests failed"
einfo "Displaying test results ..."
cat "${S}"/*_g77/test/*.diff-test
}
src_install() {
# Install to locations resembling FHS
sed -i \
-e "s:${S}:usr:g" \
-e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_ROOT usr:g" \
-e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_DATA \$CNS_ROOT/share/data:g" \
-e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_DOC \$CNS_ROOT/share/doc/${PF}:g" \
-e "s:CNS_LIB \$CNS_SOLVE/libraries:CNS_LIB \$CNS_DATA/libraries:g" \
-e "s:CNS_MODULE \$CNS_SOLVE/modules:CNS_MODULE \$CNS_DATA/modules:g" \
-e "s:CNS_HELPLIB \$CNS_SOLVE/helplib:CNS_HELPLIB \$CNS_DATA/helplib:g" \
-e "s:\$CNS_SOLVE/bin/cns_info:\$CNS_DATA/cns_info:g" \
"${S}"/cns_solve_env
# I don't entirely understand why the sh version requires a leading /
# for CNS_SOLVE and CNS_ROOT, but it does
sed -i \
-e "s:${S}:/usr:g" \
-e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_ROOT=/usr:g" \
-e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_DATA=\$CNS_ROOT/share/cns:g" \
-e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_DOC=\$CNS_ROOT/share/doc/${PF}:g" \
-e "s:CNS_LIB=\$CNS_SOLVE/libraries:CNS_LIB=\$CNS_DATA/libraries:g" \
-e "s:CNS_MODULE=\$CNS_SOLVE/modules:CNS_MODULE=\$CNS_DATA/modules:g" \
-e "s:CNS_HELPLIB=\$CNS_SOLVE/helplib:CNS_HELPLIB=\$CNS_DATA/helplib:g" \
-e "s:\$CNS_SOLVE/bin/cns_info:\$CNS_DATA/cns_info:g" \
"${T}"/cns_solve_env_sh
# Get rid of setup stuff we don't need in the installed script
sed -i \
-e "83,$ d" \
-e "37,46 d" \
"${S}"/cns_solve_env
sed -i \
-e "84,$ d" \
-e "39,50 d" \
"${T}"/cns_solve_env_sh
newbin "${S}"/*_g77/bin/cns_solve* cns_solve \
|| die "install cns_solve failed"
# Can be run by either cns_solve or cns
dosym cns_solve /usr/bin/cns
# Don't want to install this
rm -f "${S}"/*_g77/utils/Makefile
dobin "${S}"/*_g77/utils/* || die "install utils failed"
sed -i \
-e "s:\$CNS_SOLVE/doc/:\$CNS_SOLVE/share/doc/${PF}/:g" \
"${S}"/bin/cns_web
dobin "${S}"/bin/cns_{edit,header,transfer,web} || die "install bin failed"
insinto /usr/share/cns
doins -r "${S}"/libraries "${S}"/modules "${S}"/helplib
doins "${S}"/bin/cns_info
insinto /etc/profile.d
newins "${S}"/cns_solve_env cns_solve_env.csh
newins "${T}"/cns_solve_env_sh cns_solve_env.sh
dohtml \
-A iq,cgi,csh,cv,def,fm,gif,hkl,inp,jpeg,lib,link,list,mask,mtf,param,pdb,pdf,pl,ps,sc,sca,sdb,seq,tbl,top \
-f all_cns_info_template,omac,def \
-r doc/html/*
# Conflits with app-text/dos2unix
rm -f "${D}"/usr/bin/dos2unix
}
pkg_info() {
if use openmp; then
elog "Set OMP_NUM_THREADS to the number of threads you want."
elog "If you get segfaults on large structures, set the GOMP_STACKSIZE"
elog "variable if using gcc (16384 should be good). Also run"
elog "ulimit -s 16384."
fi
}
pkg_postinst() {
pkg_info
}
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