Add new port science/ghemical

a computational chemistry software package

7 files changed, 225 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index a89237421307..4924cb1e37ce 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -9,6 +9,7 @@
     SUBDIR += gchempaint
     SUBDIR += gchemutils
     SUBDIR += gdis
+    SUBDIR += ghemical
     SUBDIR += glens
     SUBDIR += libctl
     SUBDIR += libsvm
diff --git a/science/ghemical/Makefile b/science/ghemical/Makefile
new file mode 100644
index 000000000000..c0bc8e4a52b9
--- /dev/null
+++ b/science/ghemical/Makefile
@@ -0,0 +1,41 @@
+# New ports collection makefile for: ghemical
+# Date created:			May 4, 2003
+# Whom:				Nakata Maho <maho@FreeBSD.org>
+#
+# $FreeBSD$
+
+PORTNAME=	ghemical
+PORTVERSION=	1.00
+CATEGORIES=	science
+MASTER_SITES=	http://www.uku.fi/~thassine/ghemical/download/
+DISTNAME=	${PORTNAME}-${PORTVERSION}
+EXTRACT_SUFX=   .tgz
+
+MAINTAINER=	maho@FreeBSD.org
+COMMENT=	Ghemical is a computational chemistry software package
+
+BUILD_DEPENDS=	autoconf:${PORTSDIR}/devel/autoconf \
+		${LOCALBASE}/lib/libmpqc.a:${PORTSDIR}/science/mpqc
+LIB_DEPENDS=	gtkgl:${PORTSDIR}/x11-toolkits/gtkglarea \
+		glade-gnome:${PORTSDIR}/devel/libglade
+
+USE_GMAKE=	yes
+USE_REINPLACE=	yes
+USE_GTK=	yes
+GNU_CONFIGURE=  yes
+CONFIGURE_ARGS=	--enable-mpqc
+
+USE_AUTOCONF=	yes
+USE_AUTOCONF_VER=	253
+
+pre-configure:
+	@cd ${WRKDIR}/${DISTNAME} ; ${AUTOCONF}
+
+pre-patch:
+	@${REINPLACE_CMD} -e 's|gtk-config|${GTK_CONFIG}|g;' ${WRKSRC}/configure
+	@${REINPLACE_CMD} -e 's|gtk-config|${GTK_CONFIG}|g; s|-lgtk|-lgtk12|g;' \
+			${WRKSRC}/Makefile.in
+pre-build:
+	@${REINPLACE_CMD} -e 's|f2c.h|g2c.h|g;' ${WRKSRC}/miniMOPAC/*.c
+	@${REINPLACE_CMD} -e 's|f2c.h|g2c.h|g;' ${WRKSRC}/src/common/qm1e_mopac.cpp
+.include <bsd.port.mk>
diff --git a/science/ghemical/distinfo b/science/ghemical/distinfo
new file mode 100644
index 000000000000..084c5bfd4fb6
--- /dev/null
+++ b/science/ghemical/distinfo
@@ -0,0 +1 @@
+MD5 (ghemical-1.00.tgz) = bbc177c1433f5fec9ee8c10468561564
diff --git a/science/ghemical/files/patch-configure.in b/science/ghemical/files/patch-configure.in
new file mode 100644
index 000000000000..dc814b37e4e7
--- /dev/null
+++ b/science/ghemical/files/patch-configure.in
@@ -0,0 +1,15 @@
+--- configure.in.orig	Wed Jun  5 21:10:50 2002
++++ configure.in	Wed Jul 17 21:08:10 2002
+@@ -104,7 +104,12 @@
+ #AC_CHECK_LIB([ibs], [main])
+ 
+ # Checks for header files.
++saved_CFLAGS="$CFLAGS"
++LIBS="$LIBS $GTKGL_LIBS $GTK_LIBS"
++CFLAGS="$CFLAGS $GTKGL_CFLAGS $GTK_CFLAGS"
+ AC_CHECK_HEADERS(GL/glut.h)
++LIBS="$LIBS $saved_LIBS"
++CFLAGS="$saved_CFLAGS"
+ 
+ # Checks for typedefs, structures, and compiler characteristics.
+ AC_PROG_CC_STDC
diff --git a/science/ghemical/files/patch-src:common:Makefile.in b/science/ghemical/files/patch-src:common:Makefile.in
new file mode 100644
index 000000000000..13797eed7b72
--- /dev/null
+++ b/science/ghemical/files/patch-src:common:Makefile.in
@@ -0,0 +1,15 @@
+--- src/common/Makefile.in~	Thu Jun 20 06:19:02 2002
++++ src/common/Makefile.in	Wed Jul 17 21:39:28 2002
+@@ -24,7 +24,11 @@
+ 		-I$(top_srcdir)/src/common \
+ 		-I$(top_srcdir)/openbabel \
+ 		-I$(top_builddir)/src \
+-		@SC_CPPFLAGS@
++		@SC_CPPFLAGS@ \
++		@GTK_CFLAGS@ \
++		@GNOME_INCLUDEDIR@ \
++		@GTKGL_CFLAGS@ \
++		@LIBGLADE_INCLUDES@
+ LIBS=		@LIBS@
+ 
+ CFLAGS=		@CFLAGS@
diff --git a/science/ghemical/pkg-descr b/science/ghemical/pkg-descr
new file mode 100644
index 000000000000..d53e701f4e61
--- /dev/null
+++ b/science/ghemical/pkg-descr
@@ -0,0 +1,8 @@
+Ghemical is a computational chemistry software package, 
+
+Ghemical relies on external code to provide the quantum-mechanical calculations.
+Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package,
+and are included in the source distribution. The
+MPQC package (GNU GPL) is used to provide ab initio methods.
+
+WWW: http://www.uku.fi/~thassine/ghemical/
diff --git a/science/ghemical/pkg-plist b/science/ghemical/pkg-plist
new file mode 100644
index 000000000000..33f39e905a01
--- /dev/null
+++ b/science/ghemical/pkg-plist
@@ -0,0 +1,144 @@
+bin/ghemical
+share/ghemical/1.00/aromatic.txt
+share/ghemical/1.00/atomtyp.txt
+share/ghemical/1.00/element.txt
+share/ghemical/1.00/extable.txt
+share/ghemical/1.00/glade/file_export_dialog.glade
+share/ghemical/1.00/glade/file_import_dialog.glade
+share/ghemical/1.00/glade/geomopt_dialog.glade
+share/ghemical/1.00/glade/moldyn_dialog.glade
+share/ghemical/1.00/glade/setup_mm1_dialog.glade
+share/ghemical/1.00/glade/setup_qm1_dialog.glade
+share/ghemical/1.00/glade/trajview_dialog.glade
+share/ghemical/1.00/parameters/builder/amino.txt
+share/ghemical/1.00/parameters/builder/nucleic.txt
+share/ghemical/1.00/parameters/mm1param/stable/atomtypes.txt
+share/ghemical/1.00/parameters/mm1param/stable/parameters1.txt
+share/ghemical/1.00/parameters/mm1param/stable/parameters2.txt
+share/ghemical/1.00/parameters/mm1param/stable/parameters3.txt
+share/ghemical/1.00/parameters/mm1param/stable/parameters4.txt
+share/ghemical/1.00/parameters/mm1param/stable/parameters5.txt
+share/ghemical/1.00/parameters/mm1param/unstable/atomtypes.txt
+share/ghemical/1.00/parameters/mm1param/unstable/parameters1.txt
+share/ghemical/1.00/parameters/mm1param/unstable/parameters2.txt
+share/ghemical/1.00/parameters/mm1param/unstable/parameters3.txt
+share/ghemical/1.00/parameters/mm1param/unstable/parameters4.txt
+share/ghemical/1.00/parameters/mm1param/unstable/parameters5.txt
+share/ghemical/1.00/parameters/mm2param/loopdip.txt
+share/ghemical/1.00/parameters/mm2param/looptor.txt
+share/ghemical/1.00/parameters/mm2param/nonbonded.txt
+share/ghemical/1.00/phmodel.txt
+share/ghemical/1.00/resdata.txt
+share/ghemical/1.00/types.txt
+share/ghemical/examples/1gar.mm2gp
+share/ghemical/examples/1hcl.mm2gp
+share/ghemical/examples/2-chlorobutane.gpr
+share/ghemical/examples/2-chlorobutane.mm1gp
+share/ghemical/examples/3-phenylpropanal.gpr
+share/ghemical/examples/3-phenylpropanal.mm1gp
+share/ghemical/examples/4rhn.mm2gp
+share/ghemical/examples/PeriodicTable.gpr
+share/ghemical/examples/PeriodicTable.mm1gp
+share/ghemical/examples/acetylsalicylic_acid.gpr
+share/ghemical/examples/acetylsalicylic_acid.mm1gp
+share/ghemical/examples/alpha-pinene.gpr
+share/ghemical/examples/alpha-pinene.mm1gp
+share/ghemical/examples/bromobenzene.gpr
+share/ghemical/examples/bromobenzene.mm1gp
+share/ghemical/examples/camphor.gpr
+share/ghemical/examples/camphor.mm1gp
+share/ghemical/examples/cinnamaldehyde.gpr
+share/ghemical/examples/cinnamaldehyde.mm1gp
+share/ghemical/examples/cis-2-pentene.gpr
+share/ghemical/examples/cis-2-pentene.mm1gp
+share/ghemical/examples/cyclohexane.gpr
+share/ghemical/examples/cyclohexane.mm1gp
+share/ghemical/examples/naphtalene.gpr
+share/ghemical/examples/naphtalene.mm1gp
+share/gnome/help/ghemical/C/MD.html
+share/gnome/help/ghemical/C/MD_viewer.html
+share/gnome/help/ghemical/C/aa_table.html
+share/gnome/help/ghemical/C/add_hydrogens.html
+share/gnome/help/ghemical/C/conf_search_tools.html
+share/gnome/help/ghemical/C/energy_vs_torsion.html
+share/gnome/help/ghemical/C/filetypes.html
+share/gnome/help/ghemical/C/formula.html
+share/gnome/help/ghemical/C/geometry_optimization.html
+share/gnome/help/ghemical/C/images/2atoms_bond.png
+share/gnome/help/ghemical/C/images/2atoms_unbonded.png
+share/gnome/help/ghemical/C/images/aa_builder_ci.png
+share/gnome/help/ghemical/C/images/aa_builder_menu.png
+share/gnome/help/ghemical/C/images/aa_builder_note.png
+share/gnome/help/ghemical/C/images/aa_builder_w_h.png
+share/gnome/help/ghemical/C/images/aa_builder_wo_h.png
+share/gnome/help/ghemical/C/images/add_hydrogens.png
+share/gnome/help/ghemical/C/images/add_hydrogens_select.png
+share/gnome/help/ghemical/C/images/change_bond_dialog.png
+share/gnome/help/ghemical/C/images/change_bond_select.png
+share/gnome/help/ghemical/C/images/ci_plane.png
+share/gnome/help/ghemical/C/images/cyclohexane1.png
+share/gnome/help/ghemical/C/images/cyclohexane2.png
+share/gnome/help/ghemical/C/images/cyclohexane_optimized.png
+share/gnome/help/ghemical/C/images/cyclohexane_unoptimized.png
+share/gnome/help/ghemical/C/images/draw_button.png
+share/gnome/help/ghemical/C/images/draw_hydrogens.png
+share/gnome/help/ghemical/C/images/energy_vs_torsion1.png
+share/gnome/help/ghemical/C/images/energy_vs_torsion2.png
+share/gnome/help/ghemical/C/images/energy_vs_torsion3.png
+share/gnome/help/ghemical/C/images/energy_vs_torsion4.png
+share/gnome/help/ghemical/C/images/enlevdiag.png
+share/gnome/help/ghemical/C/images/esp-plane_mm.png
+share/gnome/help/ghemical/C/images/esp-plane_qm.png
+share/gnome/help/ghemical/C/images/esp-plane_select.png
+share/gnome/help/ghemical/C/images/esp-plane_select_obj.png
+share/gnome/help/ghemical/C/images/first_atom.png
+share/gnome/help/ghemical/C/images/formula.png
+share/gnome/help/ghemical/C/images/formula_select.png
+share/gnome/help/ghemical/C/images/geometry_op_dialog.png
+share/gnome/help/ghemical/C/images/geometry_optimization_select.png
+share/gnome/help/ghemical/C/images/labels_menu.png
+share/gnome/help/ghemical/C/images/mainmenu.png
+share/gnome/help/ghemical/C/images/maintools.png
+share/gnome/help/ghemical/C/images/md_dialog.png
+share/gnome/help/ghemical/C/images/modal.png
+share/gnome/help/ghemical/C/images/new_mm.png
+share/gnome/help/ghemical/C/images/notebook.png
+share/gnome/help/ghemical/C/images/optimized_ethane.png
+share/gnome/help/ghemical/C/images/periodic_button.png
+share/gnome/help/ghemical/C/images/periodic_table.png
+share/gnome/help/ghemical/C/images/remove_hydrogens.png
+share/gnome/help/ghemical/C/images/ribbon.png
+share/gnome/help/ghemical/C/images/sequence_builder.png
+share/gnome/help/ghemical/C/images/toplevel.png
+share/gnome/help/ghemical/C/images/traj_dialog.png
+share/gnome/help/ghemical/C/images/window.png
+share/gnome/help/ghemical/C/import_types.html
+share/gnome/help/ghemical/C/index.html
+share/gnome/help/ghemical/C/introduction.html
+share/gnome/help/ghemical/C/labels.html
+share/gnome/help/ghemical/C/mdi_mode.html
+share/gnome/help/ghemical/C/measure.html
+share/gnome/help/ghemical/C/perspective.html
+share/gnome/help/ghemical/C/references.html
+share/gnome/help/ghemical/C/ribbon.html
+share/gnome/help/ghemical/C/sequence_builder.html
+share/gnome/help/ghemical/C/using_mm.html
+share/gnome/help/ghemical/C/using_qm.html
+share/gnome/help/ghemical/C/using_sf.html
+share/gnome/help/ghemical/C/visualization.html
+@dirrm share/gnome/help/ghemical/C/images
+@dirrm share/gnome/help/ghemical/C
+@dirrm share/gnome/help/ghemical
+@dirrm share/gnome/help
+@dirrm share/gnome
+@dirrm share/ghemical/examples
+@dirrm share/ghemical/1.00/parameters/mm2param
+@dirrm share/ghemical/1.00/parameters/mm1param/unstable
+@dirrm share/ghemical/1.00/parameters/mm1param/stable
+@dirrm share/ghemical/1.00/parameters/mm1param
+@dirrm share/ghemical/1.00/parameters/builder
+@dirrm share/ghemical/1.00/parameters
+@dirrm share/ghemical/1.00/glade
+@dirrm share/ghemical/1.00
+@dirrm share/ghemical
+