Initial import of ghemical-2.10 into sci overlay.

git-svn-id: http://overlays.gentoo.org/svn/proj/science/overlay@453 32389bae-6d03-0410-99cf-db05cde120eb

5 files changed, 93 insertions, 0 deletions

diff --git a/sci-chemistry/ghemical/ChangeLog b/sci-chemistry/ghemical/ChangeLog
new file mode 100644
index 000000000..ec8b85f96
--- /dev/null
+++ b/sci-chemistry/ghemical/ChangeLog
@@ -0,0 +1,7 @@
+# ChangeLog for sci-chemistry/ghemical
+# Copyright 1999-2007 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+  04 Jan 2007; Jeff Gardner <je_fro@gentoo.org> ChangeLog:
+  Initial import of ghemical-2.10 into sci overlay.
+
diff --git a/sci-chemistry/ghemical/Manifest b/sci-chemistry/ghemical/Manifest
new file mode 100644
index 000000000..9f7e2718c
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+++ b/sci-chemistry/ghemical/Manifest
@@ -0,0 +1,8 @@
+DIST ghemical-2.10.tar.gz 2153033 RMD160 1707c0fbb0a7b83b3d2be868b9c3a893b153ea9d SHA1 357f57c786816b4b99f59a79a0786954324a1627 SHA256 9ab934eabafef5ec6375ded7b334f4c54f74dbdcf72330303a3888907922215e
+EBUILD ghemical-2.10.ebuild 1333 RMD160 9d018f40407bebd9bca2cf3eefdc312cdc27161d SHA1 3208d36edd9824096fe05c49173eb57bde561400 SHA256 83ac7be19ec84428321194972dc2515d8b4510048c49904e7a0605a1c34f4b69
+MD5 5a46ca35e57cf15e5001fd8e879bf528 ghemical-2.10.ebuild 1333
+RMD160 9d018f40407bebd9bca2cf3eefdc312cdc27161d ghemical-2.10.ebuild 1333
+SHA256 83ac7be19ec84428321194972dc2515d8b4510048c49904e7a0605a1c34f4b69 ghemical-2.10.ebuild 1333
+MD5 cb5e8b7063d648fbd4982eab009ced27 files/digest-ghemical-2.10 244
+RMD160 014a5b0d9ecb1bc16e9120f9e544bea1cb453df0 files/digest-ghemical-2.10 244
+SHA256 1d06769af1572d244210a32802a244e8934594c313866b4b633b4a0d581c12ea files/digest-ghemical-2.10 244
diff --git a/sci-chemistry/ghemical/files/digest-ghemical-2.10 b/sci-chemistry/ghemical/files/digest-ghemical-2.10
new file mode 100644
index 000000000..284064936
--- /dev/null
+++ b/sci-chemistry/ghemical/files/digest-ghemical-2.10
@@ -0,0 +1,3 @@
+MD5 f5d641567b106bcb92e94ebce26463b9 ghemical-2.10.tar.gz 2153033
+RMD160 1707c0fbb0a7b83b3d2be868b9c3a893b153ea9d ghemical-2.10.tar.gz 2153033
+SHA256 9ab934eabafef5ec6375ded7b334f4c54f74dbdcf72330303a3888907922215e ghemical-2.10.tar.gz 2153033
diff --git a/sci-chemistry/ghemical/ghemical-2.10.ebuild b/sci-chemistry/ghemical/ghemical-2.10.ebuild
new file mode 100644
index 000000000..f43bf1cce
--- /dev/null
+++ b/sci-chemistry/ghemical/ghemical-2.10.ebuild
@@ -0,0 +1,62 @@
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+inherit eutils flag-o-matic
+
+DESCRIPTION="Chemical quantum mechanics and molecular mechanics"
+HOMEPAGE="http://bioinformatics.org/ghemical/"
+
+SRC_URI="http://bioinformatics.org/ghemical/download/${P}.tar.gz"
+LICENSE="GPL-2"
+
+SLOT="0"
+
+KEYWORDS="~amd64 ~x86"
+IUSE="threads openbabel mopac7 gamess toolbar"
+RDEPEND="virtual/glut
+	virtual/glu
+	virtual/opengl
+	sci-chemistry/mpqc
+	x11-libs/libICE
+	x11-libs/libSM
+	x11-libs/libX11
+	x11-libs/libXext
+	x11-libs/libXi
+	x11-libs/libXmu
+	x11-libs/libXt
+	x11-libs/pango
+	>=x11-libs/gtk+-2.6
+	>=x11-libs/gtkglext-1.0.5
+	>=gnome-base/libglade-2.4
+	>=sci-libs/libghemical-2.10
+	openbabel? ( >=sci-chemistry/openbabel-2 )
+	threads? ( >=dev-libs/glib-2.4 )
+	mopac7? ( sci-chemistry/mopac7 )
+	gamess? ( sci-chemistry/gamess )"
+
+DEPEND="${RDEPEND}
+	>=dev-util/pkgconfig-0.15"
+
+
+src_compile() {
+	# For libf2c
+	if use mopac7; then
+		append-ldflags -lf2c -lm -Xlinker -defsym -Xlinker MAIN__=main
+	fi
+
+	econf \
+		$(use_enable toolbar shortcuts) \
+		$(use_enable openbabel) \
+		$(use_enable threads) \
+		$(use_enable mopac7) \
+		$(use_enable gamess) \
+		|| die "configure failed"
+	emake || die "make failed"
+}
+
+src_install() {
+
+	make DESTDIR="${D}" install || die "install failed"
+}
+
diff --git a/sci-chemistry/ghemical/metadata.xml b/sci-chemistry/ghemical/metadata.xml
new file mode 100644
index 000000000..4518f4577
--- /dev/null
+++ b/sci-chemistry/ghemical/metadata.xml
@@ -0,0 +1,13 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+<herd>sci-chemistry</herd>
+<longdescription lang="en">
+Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models 
+and molecular mechanics models (there is an experimental Tripos 5.2-like force 
+field for organic molecules). Also a tool for reduced protein models is 
+included. Geometry optimization, molecular dynamics and a large set of 
+visualization tools are currently available.
+</longdescription>
+</pkgmetadata>
+