| # Copyright 1999-2013 Gentoo Foundation |
| # Distributed under the terms of the GNU General Public License v2 |
| # $Id$ |
| |
| 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 |
| } |