diff options
Diffstat (limited to 'science/ghemical')
| -rw-r--r-- | science/ghemical/Makefile | 41 | ||||
| -rw-r--r-- | science/ghemical/distinfo | 1 | ||||
| -rw-r--r-- | science/ghemical/files/patch-configure.in | 15 | ||||
| -rw-r--r-- | science/ghemical/files/patch-src:common:Makefile.in | 15 | ||||
| -rw-r--r-- | science/ghemical/pkg-descr | 8 | ||||
| -rw-r--r-- | science/ghemical/pkg-plist | 144 |
6 files changed, 224 insertions, 0 deletions
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 + |