Add CNS, an important package in X-ray crystallography and nuclear magnetic resonance (NMR).

(Portage version: 2.1_rc4-r3)

1 files changed, 126 insertions, 0 deletions

diff --git a/sci-chemistry/cns/cns-1.1.ebuild b/sci-chemistry/cns/cns-1.1.ebuild
new file mode 100644
index 000000000000..7430ed6863b4
--- /dev/null
+++ b/sci-chemistry/cns/cns-1.1.ebuild
@@ -0,0 +1,126 @@
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/cns/cns-1.1.ebuild,v 1.1 2006/06/10 07:28:49 spyderous Exp $
+
+inherit eutils fortran toolchain-funcs
+
+MY_PN="${PN}_solve"
+MY_P="${MY_PN}_${PV}"
+
+DESCRIPTION="Crystallography and NMR System"
+HOMEPAGE="http://cns.csb.yale.edu/"
+SRC_URI="${MY_P}_basic_inputs.tar.gz
+	${MY_P}_data.tar.gz
+	test? ( ${MY_P}_test.tar.gz )"
+RESTRICT="fetch"
+LICENSE="cns"
+SLOT="0"
+KEYWORDS="~ppc ~x86"
+IUSE="test"
+RDEPEND="|| ( app-shells/tcsh app-shells/csh )
+	!app-text/dos2unix"
+DEPEND="${RDEPEND}"
+S="${WORKDIR}/${MY_P}"
+
+FORTRAN="g77 gfortran"
+
+pkg_nofetch() {
+	einfo "Fill out the form at http://cns.csb.yale.edu/cns_request/"
+	einfo "and place these files:"
+	einfo "${A}"
+	einfo "in ${DISTDIR}."
+}
+
+src_unpack() {
+	unpack ${A}
+
+	# The length of time must be at least 10, not 9
+	# http://gcc.gnu.org/ml/fortran/2006-02/msg00198.html
+	epatch "${FILESDIR}"/${PV}-time-length-10.patch
+
+	# Set up location for the build directory
+	# Uses obsolete `sort` syntax, so we set _POSIX2_VERSION
+	sed -i \
+		-e "s:_CNSsolve_location_:${S}:g" \
+		-e "17 s:\(.*\):\1\nsetenv _POSIX2_VERSION 199209:g" \
+		"${S}"/cns_solve_env
+}
+
+src_compile() {
+	local GLOBALS
+	if [[ ${FORTRANC} = g77 ]]; then
+		GLOBALS="-fno-globals"
+	fi
+
+	# make install really means build, since it's expected to be used in-place
+	emake \
+		CC="$(tc-getCC)" \
+		F77="${FORTRANC}" \
+		LD="${FORTRANC}" \
+		CCFLAGS="${CFLAGS} -DCNS_ARCH_TYPE_\$(CNS_ARCH_TYPE) \$(EXT_CCFLAGS)" \
+		F77OPT="${FFLAGS:- -O2} \$(CNS_MALIGN_I86)" \
+		F77STD="${GLOBALS}" \
+		LDFLAGS="${LDFLAGS}" \
+		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 ..."
+	csh -c \
+		"setenv CNS_G77; source cns_solve_env; 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}:${ROOT}usr:g" \
+		-e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_ROOT ${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/${PF}:g" \
+		-e "s:CNS_MODULE \$CNS_SOLVE/modules:CNS_MODULE \$CNS_DATA/modules:g" \
+		-e "s:\$CNS_LIB:\$CNS_DATA:g" \
+		-e "s:CNS_HELPLIB \$CNS_SOLVE/helplib:CNS_HELPLIB \$CNS_DATA/helplib:g" \
+		-e "s:\$CNS_SOLVE/bin/cns_info:\$CNS_DATA/bin/cns_info:g" \
+		"${S}"/cns_solve_env
+
+	# Get rid of setup stuff we don't need in the installed script
+	sed -i \
+		-e "83,$ d" \
+		-e "37,46 d" \
+		"${S}"/cns_solve_env
+
+	newbin "${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"
+
+	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 "${S}"/bin/cns_info
+	doins "${S}"/cns_solve_env
+
+	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/*
+}
+
+pkg_postinst() {
+	ewarn "You must source ${ROOT}usr/share/cns/cns_solve_env"
+	ewarn "before running CNS. It's a C-shell script,"
+	ewarn "so you also must be using csh or tcsh."
+}