initial ebuild

diff --git a/app-sci/ghemical/ChangeLog b/app-sci/ghemical/ChangeLog
new file mode 100644 (file)
index 0000000..0d6da13
--- /dev/null
+++ b/app-sci/ghemical/ChangeLog
@@ -0,0 +1,8 @@
+# ChangeLog for app-sci/ghemical
+# Copyright 2002 Gentoo Technologies, Inc.; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/app-sci/ghemical/ChangeLog,v 1.1 2002/10/29 02:20:12 hannes Exp $
+
+*ghemical-0.90.ebuild (28 Oct 2002)
+
+  28 Oct 2002; Hannes Mehnert <hannes@gentoo.org> ghemical-0.90.ebuild,
+  ChangeLog: Initial ebuild.

diff --git a/app-sci/ghemical/files/digest-ghemical-0.90 b/app-sci/ghemical/files/digest-ghemical-0.90
new file mode 100644 (file)
index 0000000..53234c1
--- /dev/null
+++ b/app-sci/ghemical/files/digest-ghemical-0.90
@@ -0,0 +1 @@
+MD5 a469e583af31c89146397f81aa88289c ghemical-0.90.tgz 2087887

diff --git a/app-sci/ghemical/files/ghemical-0.90-gentoo.patch b/app-sci/ghemical/files/ghemical-0.90-gentoo.patch
new file mode 100644 (file)
index 0000000..601ec7c
--- /dev/null
+++ b/app-sci/ghemical/files/ghemical-0.90-gentoo.patch
@@ -0,0 +1,31 @@
+--- openbabel/c3d.cpp.org      2002-06-19 23:18:59.000000000 +0200
++++ openbabel/c3d.cpp  2002-10-27 18:47:04.000000000 +0100
+@@ -150,7 +150,7 @@
+     }
+ 
+   if (!natoms) return(false);
+-  divisor = pow(10.0,exponent);
++  divisor = pow((float)10.0,(float)exponent);
+   mol.ReserveAtoms(natoms);
+ 
+   ttab.SetToType("INT");
+--- src/graphics/views.cpp.org 2002-06-20 13:27:04.000000000 +0200
++++ src/graphics/views.cpp     2002-10-27 19:57:12.000000000 +0100
+@@ -486,7 +486,7 @@
+ 
+       glInitNames();
+       
+-      i32s zzz = (i32s) sqrt(dv.size());      // support square datasets only!!!
++      i32s zzz = (i32s) sqrt((double)dv.size());      // support square datasets only!!!
+       for (i32s n1 = 0;n1 < zzz - 1;n1++)
+       {
+               for (i32s n2 = 0;n2 < zzz - 1;n2++)
+@@ -542,7 +542,7 @@
+       if (sy < 0.0) return;
+       if (sy > 1.0) return;
+       
+-      i32s zzz = (i32s) sqrt(dv.size());      // support square datasets only!!!
++      i32s zzz = (i32s) sqrt((double)dv.size());      // support square datasets only!!!
+       i32s index = (i32s) (((i32s) (sx * zzz)) * zzz + sy * zzz);
+       if (index >= (i32s) dv.size()) return;
+       

diff --git a/app-sci/ghemical/ghemical-0.90.ebuild b/app-sci/ghemical/ghemical-0.90.ebuild
new file mode 100644 (file)
index 0000000..ef3dcdf
--- /dev/null
+++ b/app-sci/ghemical/ghemical-0.90.ebuild
@@ -0,0 +1,29 @@
+# Copyright 1999-2002 Gentoo Technologies, Inc.
+# Distributed under the terms of the GNU General Public License, v2 or later
+# $Header: /var/cvsroot/gentoo-x86/app-sci/ghemical/ghemical-0.90.ebuild,v 1.1 2002/10/29 02:20:13 hannes Exp $
+
+DEPEND="gnome-base/gnome-libs
+       dev-libs/libf2c"
+#      app-sci/mpqc"
+
+IUSE=""
+SLOT="0"
+LICENSE="GPL"
+KEYWORDS="~x86"
+
+DESCRIPTION="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."
+
+HOMEPAGE="http://www.uku.fi/~thassine/ghemical/"
+SRC_URI="http://www.uku.fi/~thassine/ghemical/download/${P}.tgz"
+
+src_compile() {
+       patch -p0 < ${FILESDIR}/${P}-gentoo.patch
+       ./configure --prefix=/usr #--enable-mpqc
+       emake
+}
+
+src_install() {
+       sed -e "s:^prefix=.*:prefix=${D}/usr:" Makefile > Makefile.foo
+       mv Makefile.foo Makefile
+       make install
+}