# Copyright 1999-2005 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-05272005.3-r2.ebuild,v 1.1 2005/12/07 15:01:23 markusle Exp $

inherit eutils toolchain-funcs fortran

DESCRIPTION="A powerful quantum chemistry package"
LICENSE="gamess"
HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html"
SRC_URI="${P}.tar.gz"

SLOT="0"
KEYWORDS="~x86"
IUSE="ifc hardened blas"

RESTRICT="fetch"

DEPEND="app-shells/tcsh
	ifc? ( >=dev-lang/ifc-8.1 )
	hardened? ( sys-apps/paxctl )
	blas? ( virtual/blas )"

RDEPEND="app-shells/tcsh
	net-misc/openssh
	ifc? ( >=dev-lang/ifc-8.1 )"

S="${WORKDIR}/${PN}"

GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
GAMESS_VERSION="27 JUN 2005 (R3)"


pkg_nofetch() {
	echo
	einfo "Please download ${PN}-current.tar.gz from"
	einfo "${GAMESS_DOWNLOAD}."
	einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!"
	einfo "Then move the tarball to"
	einfo "${DISTDIR}/${P}.tar.gz"
	echo
}

pkg_setup() {
	# make sure we have the proper fortan compiler; 
	# use ifc for USE="ifc" and g77 otherwise
	if use ifc; then
		need_fortran ifc
	else
		need_fortran g77
	fi

	# blas and ifc don't go together
	if use blas && use ifc; then
		die  "${PN} can not be compiled with USE=blas and USE=ifc"
	fi
}

src_unpack() {
	unpack ${A}

	# apply LINUX-arch patches to gamess makesfiles
	epatch "${FILESDIR}"/comp-gentoo.1.patch
	epatch "${FILESDIR}"/compall-gentoo.patch
	epatch "${FILESDIR}"/lked-gentoo.patch
	epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch
	epatch "${FILESDIR}"/compddi-gentoo.patch
	epatch "${FILESDIR}"/rungms-gentoo.1.patch
	epatch "${FILESDIR}"/runall-gentoo.1.patch

	# for hardened-gcc let't turn off ssp, since it breakes
	# a few routines
	cd "${S}"
	if use hardened && [[ $(tc-getF77) = f77 ]]; then
		FFLAGS="${FFLAGS} -fno-stack-protector-all"
	fi

	# greate proper activate sourcefile 
	cp "./tools/actvte.code" "./tools/actvte.f" || \
		die || "Failed to create actvte.f"
	sed -e "s/^\*UNX/    /" -i "./tools/actvte.f" || \
		die || "Failed to perform UNX substitutions in actvte.f"

	# fix GAMESS' compall script to use proper CC
	sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \
		-i compall || die "Failed setting up compall script"

	# insert proper FFLAGS into GAMESS' comp makefile
	# in case we're using ifc let's strip all the gcc
	# specific stuff
	if use ifc; then
		sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \
			-e "s/-Wno-globals -fno-globals \$MODULE.f//" \
			-e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
		    -e "s/gentoo-g77/$(tc-getF77)/" \
			-i comp || die "Failed setting up comp script"
	else
		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
		   	-e "s/gentoo-g77/$(tc-getF77)/" \
			-i comp || die "Failed setting up comp script"
	fi

	# use proper blas 
	if ! use blas; then
		sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \
			-i lked || die "Failed to adjust blas in lked"
	fi

	# fix up GAMESS' linker script;
	if use ifc; then
		sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \
		   	-e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
			-i lked || die "Failed setting up lked script"
	else
		sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \
			-e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
			-i lked || die "Failed patching lked script"
	fi

	# fix up GAMESS' ddi TCP/IP socket build
	sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
		-i ddi/compddi || die "Failed setting up compddi script"

	# for ifc we have to fix the number of underscores of fortran
	# symbols, otherwise the linker will barf
	if use ifc; then
		sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \
			-i ddi/compddi || die "Failed fixing underscores in compddi"
	else
		sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \
		    -i ddi/compddi || die "Failed fixing underscores in compddi"
	fi
}

src_compile() {
	# build actvte
	cd "${S}"/tools
	$(tc-getF77) -o actvte.x actvte.f || die "Failed to compile actvte.x"

	# for hardened (PAX) users and ifc we need to turn
	# MPROTECT off
	if use ifc && use hardened; then
		/sbin/paxctl -PemRxS actvte.x 2> /dev/null || \
			die "paxctl failed on actvte.x"
	fi

	# build gamess
	cd "${S}"
	./compall || die "compall failed"

	# build the ddi TCP/IP socket stuff
	cd ${S}/"ddi"
	./compddi || die "compddi failed"

	# finally, link it all together
	cd "${S}"
	./lked || die "lked failed"

	# for hardened (PAX) users and ifc we need to turn
	# MPROTECT off
	if use ifc && use hardened; then
		/sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \
			die "paxctl failed on actvte.x"
	fi
}

src_install() {
	cd "${S}"

	# the executables
	dobin ${PN}.00.x ddi/ddikick.x rungms \
		|| die "Failed installing binaries"

	# the docs
	dodoc *.DOC || die "Failed installing docs"

	# install ericftm
	insinto /usr/share/${PN}/ericfmt
	doins ericfmt.dat || die "Failed installing ericfmt.dat"

	# install mcpdata
	insinto /usr/share/${PN}/mcpdata
	doins mcpdata/* || die "Failed installing mcpdata"

	# install the tests the user should run, and
	# fix up the runscript; also grab a copy of rungms
	# so the user is ready to run the tests
	insinto /usr/share/${PN}/tests
	insopts -m0644
	doins tests/* || die "Failed installing tests"
	insopts -m0744
	doins runall || die "Failed installing tests"
}

pkg_postinst() {
	echo
	ewarn "Before you use GAMESS for any serious work you HAVE"
	ewarn "to run the supplied test files located in"
	ewarn "/usr/share/gamess/tests and check them thoroughly."
	ewarn "Otherwise all scientific publications resulting from"
	ewarn "your GAMESS runs should be immediately rejected :)"
	ewarn "To do so copy the content of /usr/share/gamess/tests"
	ewarn "to some temporary location and execute './runall'. "
	ewarn "Please consult TEST.DOC and the other docs!"
	ewarn "If exam39 fails or you have problems with the TDHF"
	ewarn "code due to bad file unit numbers you will have to"
	ewarn "re-emerge and re-compile gcc. Please refer to"
	ewarn "bug #114367 regarding this issue!"

	if use ifc; then
		echo
		ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away"
		ewarn "from ifc-9.0 for now and use the ifc-8.1 series of"
		ewarn "compilers UNLESS you can run through ALL of the "
		ewarn "test cases (see above) successfully."
	fi

	echo
	einfo "If you want to run on more than a single CPU"
	einfo "you will have to acquaint yourself with the way GAMESS"
	einfo "does multiprocessor runs and adjust rungms according to"
	einfo "your target network architecture."
	echo
}