Fixes for upstreams changes

(Portage version: 2.2.0_alpha6/cvs/Linux x86_64)

3 files changed, 53 insertions, 12 deletions

diff --git a/sci-chemistry/tinker/ChangeLog b/sci-chemistry/tinker/ChangeLog
index 2d762b973d8c..cb98628bbdbf 100644
--- a/sci-chemistry/tinker/ChangeLog
+++ b/sci-chemistry/tinker/ChangeLog
@@ -1,6 +1,12 @@
 # ChangeLog for sci-chemistry/tinker
 # Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/ChangeLog,v 1.27 2010/12/02 10:51:37 jlec Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/ChangeLog,v 1.28 2010/12/02 22:15:37 jlec Exp $
+
+*tinker-6 (02 Dec 2010)
+
+  02 Dec 2010; Justin Lecher <jlec@gentoo.org> +files/6-openmp.patch,
+  +tinker-6.ebuild, -tinker-6.0.ebuild:
+  Fixes for upstreams changes
 
   02 Dec 2010; Justin Lecher <jlec@gentoo.org> tinker-5.1.09.ebuild,
   tinker-6.0.ebuild:
diff --git a/sci-chemistry/tinker/files/6-openmp.patch b/sci-chemistry/tinker/files/6-openmp.patch
new file mode 100644
index 000000000000..3666fbd0bfc4
--- /dev/null
+++ b/sci-chemistry/tinker/files/6-openmp.patch
@@ -0,0 +1,15 @@
+diff --git a/source/initial.f b/source/initial.f
+index 835f228..4099c74 100644
+--- a/source/initial.f
++++ b/source/initial.f
+@@ -73,8 +73,8 @@ c
+ c
+ c     Intel compiler extensions to OpenMP standard
+ c
+-!$    call kmp_set_stacksize (2**30)
+-!$    call kmp_set_blocktime (0)
++!    call kmp_set_stacksize (2**30)
++!    call kmp_set_blocktime (0)
+ c
+ c     values of machine precision constants
+ c
diff --git a/sci-chemistry/tinker/tinker-6.0.ebuild b/sci-chemistry/tinker/tinker-6.ebuild
index 92d1725a5f44..687335483ebc 100644
--- a/sci-chemistry/tinker/tinker-6.0.ebuild
+++ b/sci-chemistry/tinker/tinker-6.ebuild
@@ -1,11 +1,11 @@
 # Copyright 1999-2010 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/tinker-6.0.ebuild,v 1.5 2010/12/02 10:51:39 jlec Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/tinker-6.ebuild,v 1.1 2010/12/02 22:15:39 jlec Exp $
 
 EAPI="2"
 FORTRAN="gfortran ifc"
 
-inherit fortran java-pkg-opt-2 toolchain-funcs
+inherit fortran flag-o-matic java-pkg-opt-2 toolchain-funcs
 
 DESCRIPTION="Molecular modeling package that includes force fields, such as AMBER and CHARMM"
 HOMEPAGE="http://dasher.wustl.edu/tinker/"
@@ -18,16 +18,23 @@ IUSE="examples"
 
 DEPEND=">=virtual/jdk-1.6"
 RDEPEND="
+	>=sci-libs/fftw-3.2.2-r1[fortran,threads]
 	dev-libs/maloc
 	!dev-util/diffuse
 	>=virtual/jre-1.6"
 RESTRICT="mirror"
 
-S="${WORKDIR}"/tinker/source
+S="${WORKDIR}"/${PN}${PV}/source
 
 pkg_setup() {
 	fortran_pkg_setup
 	java-pkg-opt-2_pkg_setup
+	tc-has-openmp || die "Please use an openmp capable compiler like gcc[openmp]"
+}
+
+src_prepare() {
+	sed 's:strip:true:g' -i ../make/Makefile
+	[[ ${FORTRANC} == "ifc" ]] || epatch "${FILESDIR}"/${PV}-openmp.patch
 }
 
 src_compile() {
@@ -36,6 +43,19 @@ src_compile() {
 		[[ -f ${i}/libjvm.so ]] && javalib=${i}
 	done
 
+	# use dummy routines in pmpb.f instead of apbs calls
+	rm pmpb.c || die
+
+	if [[ ${FORTRANC} == "gfortran" ]]; then
+		append-flags -fopenmp
+		_omplib="-lgomp"
+	else
+		append-flags -openmp
+		_omplib="-liomp5"
+	fi
+
+	_fftwlib="$(pkg-config --libs fftw3 fftw3_threads)"
+
 	emake \
 		-f ../make/Makefile \
 		F77="${FORTRANC}" \
@@ -44,8 +64,8 @@ src_compile() {
 		OPTFLAGS="${FFLAGS}" \
 		LINKFLAGS="${LDFLAGS} -Wl,-rpath ${javalib}" \
 		INCLUDEDIR="$(java-pkg_get-jni-cflags) -I${EPREFIX}/usr/include" \
-		LIBS="-lmaloc -L${javalib} -ljvm" \
-		|| die
+		LIBS="-lmaloc -L${javalib} -ljvm ${_omplib} ${_fftwlib}" \
+		all || die
 
 	mkdir "${S}"/../bin || die
 
@@ -56,7 +76,7 @@ src_compile() {
 }
 
 src_test() {
-	cd "${WORKDIR}"/tinker/test/
+	cd "${WORKDIR}"/${PN}${PV}/test/
 	for test in *.run; do
 		einfo "Testing ${test} ..."
 		bash ${test} || die
@@ -64,19 +84,19 @@ src_test() {
 }
 
 src_install() {
-	dobin "${WORKDIR}"/${PN}/perl/mdavg "${WORKDIR}"/${PN}/bin/* || die
+	dobin "${WORKDIR}"/${PN}${PV}/perl/mdavg "${WORKDIR}"/${PN}${PV}/bin/* || die
 
 	insinto /usr/share/${PN}/
-	doins -r "${WORKDIR}"/${PN}/params || die
+	doins -r "${WORKDIR}"/${PN}${PV}/params || die
 
 	dodoc \
-		"${WORKDIR}"/${PN}/doc/{*.txt,announce/release-*,*.pdf,0README} || die
+		"${WORKDIR}"/${PN}${PV}/doc/{*.txt,announce/release-*,*.pdf,0README} || die
 
 	if use examples; then
 		insinto /usr/share/${P}
-		doins -r "${WORKDIR}"/${PN}/example || die
+		doins -r "${WORKDIR}"/${PN}${PV}/example || die
 
-		doins -r "${WORKDIR}"/${PN}/test || die
+		doins -r "${WORKDIR}"/${PN}${PV}/test || die
 	fi
 
 }