Add new port science/ghemical
a computational chemistry software package
This commit is contained in:
Maho Nakata
parent
ca986960a9
commit
1553328576
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=80095
7 changed files with 225 additions and 0 deletions
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@ -9,6 +9,7 @@
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SUBDIR += gchempaint
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SUBDIR += gchemutils
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SUBDIR += gdis
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SUBDIR += ghemical
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SUBDIR += glens
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SUBDIR += libctl
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SUBDIR += libsvm
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41
science/ghemical/Makefile
Normal file
41
science/ghemical/Makefile
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@ -0,0 +1,41 @@
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# New ports collection makefile for: ghemical
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# Date created: May 4, 2003
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# Whom: Nakata Maho <maho@FreeBSD.org>
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#
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# $FreeBSD$
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PORTNAME= ghemical
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PORTVERSION= 1.00
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CATEGORIES= science
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MASTER_SITES= http://www.uku.fi/~thassine/ghemical/download/
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DISTNAME= ${PORTNAME}-${PORTVERSION}
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EXTRACT_SUFX= .tgz
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MAINTAINER= maho@FreeBSD.org
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COMMENT= Ghemical is a computational chemistry software package
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BUILD_DEPENDS= autoconf:${PORTSDIR}/devel/autoconf \
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${LOCALBASE}/lib/libmpqc.a:${PORTSDIR}/science/mpqc
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LIB_DEPENDS= gtkgl:${PORTSDIR}/x11-toolkits/gtkglarea \
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glade-gnome:${PORTSDIR}/devel/libglade
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USE_GMAKE= yes
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USE_REINPLACE= yes
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USE_GTK= yes
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GNU_CONFIGURE= yes
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CONFIGURE_ARGS= --enable-mpqc
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USE_AUTOCONF= yes
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USE_AUTOCONF_VER= 253
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pre-configure:
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@cd ${WRKDIR}/${DISTNAME} ; ${AUTOCONF}
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pre-patch:
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@${REINPLACE_CMD} -e 's|gtk-config|${GTK_CONFIG}|g;' ${WRKSRC}/configure
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@${REINPLACE_CMD} -e 's|gtk-config|${GTK_CONFIG}|g; s|-lgtk|-lgtk12|g;' \
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${WRKSRC}/Makefile.in
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pre-build:
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@${REINPLACE_CMD} -e 's|f2c.h|g2c.h|g;' ${WRKSRC}/miniMOPAC/*.c
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@${REINPLACE_CMD} -e 's|f2c.h|g2c.h|g;' ${WRKSRC}/src/common/qm1e_mopac.cpp
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.include <bsd.port.mk>
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1
science/ghemical/distinfo
Normal file
1
science/ghemical/distinfo
Normal file
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@ -0,0 +1 @@
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MD5 (ghemical-1.00.tgz) = bbc177c1433f5fec9ee8c10468561564
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15
science/ghemical/files/patch-configure.in
Normal file
15
science/ghemical/files/patch-configure.in
Normal file
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@ -0,0 +1,15 @@
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--- configure.in.orig Wed Jun 5 21:10:50 2002
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+++ configure.in Wed Jul 17 21:08:10 2002
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@@ -104,7 +104,12 @@
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#AC_CHECK_LIB([ibs], [main])
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# Checks for header files.
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+saved_CFLAGS="$CFLAGS"
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+LIBS="$LIBS $GTKGL_LIBS $GTK_LIBS"
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+CFLAGS="$CFLAGS $GTKGL_CFLAGS $GTK_CFLAGS"
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AC_CHECK_HEADERS(GL/glut.h)
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+LIBS="$LIBS $saved_LIBS"
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+CFLAGS="$saved_CFLAGS"
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# Checks for typedefs, structures, and compiler characteristics.
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AC_PROG_CC_STDC
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15
science/ghemical/files/patch-src:common:Makefile.in
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15
science/ghemical/files/patch-src:common:Makefile.in
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@ -0,0 +1,15 @@
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--- src/common/Makefile.in~ Thu Jun 20 06:19:02 2002
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+++ src/common/Makefile.in Wed Jul 17 21:39:28 2002
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@@ -24,7 +24,11 @@
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-I$(top_srcdir)/src/common \
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-I$(top_srcdir)/openbabel \
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-I$(top_builddir)/src \
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- @SC_CPPFLAGS@
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+ @SC_CPPFLAGS@ \
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+ @GTK_CFLAGS@ \
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+ @GNOME_INCLUDEDIR@ \
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+ @GTKGL_CFLAGS@ \
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+ @LIBGLADE_INCLUDES@
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LIBS= @LIBS@
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CFLAGS= @CFLAGS@
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8
science/ghemical/pkg-descr
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8
science/ghemical/pkg-descr
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@ -0,0 +1,8 @@
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Ghemical is a computational chemistry software package,
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Ghemical relies on external code to provide the quantum-mechanical calculations.
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Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package,
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and are included in the source distribution. The
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MPQC package (GNU GPL) is used to provide ab initio methods.
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WWW: http://www.uku.fi/~thassine/ghemical/
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144
science/ghemical/pkg-plist
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144
science/ghemical/pkg-plist
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@ -0,0 +1,144 @@
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bin/ghemical
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share/ghemical/1.00/aromatic.txt
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share/ghemical/1.00/atomtyp.txt
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share/ghemical/1.00/element.txt
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share/ghemical/1.00/extable.txt
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share/ghemical/1.00/glade/file_export_dialog.glade
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share/ghemical/1.00/glade/file_import_dialog.glade
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share/ghemical/1.00/glade/geomopt_dialog.glade
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share/ghemical/1.00/glade/moldyn_dialog.glade
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share/ghemical/1.00/glade/setup_mm1_dialog.glade
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share/ghemical/1.00/glade/setup_qm1_dialog.glade
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share/ghemical/1.00/glade/trajview_dialog.glade
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share/ghemical/1.00/parameters/builder/amino.txt
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share/ghemical/1.00/parameters/builder/nucleic.txt
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share/ghemical/1.00/parameters/mm1param/stable/atomtypes.txt
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share/ghemical/1.00/parameters/mm1param/stable/parameters1.txt
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share/ghemical/1.00/parameters/mm1param/stable/parameters2.txt
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share/ghemical/1.00/parameters/mm1param/stable/parameters3.txt
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share/ghemical/1.00/parameters/mm1param/stable/parameters4.txt
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share/ghemical/1.00/parameters/mm1param/stable/parameters5.txt
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share/ghemical/1.00/parameters/mm1param/unstable/atomtypes.txt
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share/ghemical/1.00/parameters/mm1param/unstable/parameters1.txt
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share/ghemical/1.00/parameters/mm1param/unstable/parameters2.txt
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share/ghemical/1.00/parameters/mm1param/unstable/parameters3.txt
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share/ghemical/1.00/parameters/mm1param/unstable/parameters4.txt
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share/ghemical/1.00/parameters/mm1param/unstable/parameters5.txt
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share/ghemical/1.00/parameters/mm2param/loopdip.txt
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share/ghemical/1.00/parameters/mm2param/looptor.txt
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share/ghemical/1.00/parameters/mm2param/nonbonded.txt
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share/ghemical/1.00/phmodel.txt
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share/ghemical/1.00/resdata.txt
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share/ghemical/1.00/types.txt
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share/ghemical/examples/1gar.mm2gp
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share/ghemical/examples/1hcl.mm2gp
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share/ghemical/examples/2-chlorobutane.gpr
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share/ghemical/examples/2-chlorobutane.mm1gp
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share/ghemical/examples/3-phenylpropanal.gpr
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share/ghemical/examples/3-phenylpropanal.mm1gp
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share/ghemical/examples/4rhn.mm2gp
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share/ghemical/examples/PeriodicTable.gpr
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share/ghemical/examples/PeriodicTable.mm1gp
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share/ghemical/examples/acetylsalicylic_acid.gpr
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share/ghemical/examples/acetylsalicylic_acid.mm1gp
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share/ghemical/examples/alpha-pinene.gpr
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share/ghemical/examples/alpha-pinene.mm1gp
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share/ghemical/examples/bromobenzene.gpr
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share/ghemical/examples/bromobenzene.mm1gp
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share/ghemical/examples/camphor.gpr
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share/ghemical/examples/camphor.mm1gp
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share/ghemical/examples/cinnamaldehyde.gpr
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share/ghemical/examples/cinnamaldehyde.mm1gp
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share/ghemical/examples/cis-2-pentene.gpr
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share/ghemical/examples/cis-2-pentene.mm1gp
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share/ghemical/examples/cyclohexane.gpr
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share/ghemical/examples/cyclohexane.mm1gp
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share/ghemical/examples/naphtalene.gpr
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share/ghemical/examples/naphtalene.mm1gp
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share/gnome/help/ghemical/C/MD.html
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share/gnome/help/ghemical/C/MD_viewer.html
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share/gnome/help/ghemical/C/aa_table.html
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share/gnome/help/ghemical/C/add_hydrogens.html
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share/gnome/help/ghemical/C/conf_search_tools.html
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share/gnome/help/ghemical/C/energy_vs_torsion.html
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share/gnome/help/ghemical/C/filetypes.html
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share/gnome/help/ghemical/C/formula.html
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share/gnome/help/ghemical/C/geometry_optimization.html
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share/gnome/help/ghemical/C/images/2atoms_bond.png
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share/gnome/help/ghemical/C/images/2atoms_unbonded.png
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share/gnome/help/ghemical/C/images/aa_builder_ci.png
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share/gnome/help/ghemical/C/images/aa_builder_menu.png
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share/gnome/help/ghemical/C/images/aa_builder_note.png
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share/gnome/help/ghemical/C/images/aa_builder_w_h.png
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share/gnome/help/ghemical/C/images/aa_builder_wo_h.png
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share/gnome/help/ghemical/C/images/add_hydrogens.png
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share/gnome/help/ghemical/C/images/add_hydrogens_select.png
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share/gnome/help/ghemical/C/images/change_bond_dialog.png
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share/gnome/help/ghemical/C/images/change_bond_select.png
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share/gnome/help/ghemical/C/images/ci_plane.png
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share/gnome/help/ghemical/C/images/cyclohexane1.png
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share/gnome/help/ghemical/C/images/cyclohexane2.png
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share/gnome/help/ghemical/C/images/cyclohexane_optimized.png
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share/gnome/help/ghemical/C/images/cyclohexane_unoptimized.png
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share/gnome/help/ghemical/C/images/draw_button.png
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share/gnome/help/ghemical/C/images/draw_hydrogens.png
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share/gnome/help/ghemical/C/images/energy_vs_torsion1.png
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share/gnome/help/ghemical/C/images/energy_vs_torsion2.png
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share/gnome/help/ghemical/C/images/energy_vs_torsion3.png
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share/gnome/help/ghemical/C/images/energy_vs_torsion4.png
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share/gnome/help/ghemical/C/images/enlevdiag.png
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share/gnome/help/ghemical/C/images/esp-plane_mm.png
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share/gnome/help/ghemical/C/images/esp-plane_qm.png
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share/gnome/help/ghemical/C/images/esp-plane_select.png
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share/gnome/help/ghemical/C/images/esp-plane_select_obj.png
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share/gnome/help/ghemical/C/images/first_atom.png
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share/gnome/help/ghemical/C/images/formula.png
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share/gnome/help/ghemical/C/images/formula_select.png
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share/gnome/help/ghemical/C/images/geometry_op_dialog.png
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share/gnome/help/ghemical/C/images/geometry_optimization_select.png
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share/gnome/help/ghemical/C/images/labels_menu.png
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share/gnome/help/ghemical/C/images/mainmenu.png
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share/gnome/help/ghemical/C/images/maintools.png
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share/gnome/help/ghemical/C/images/md_dialog.png
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share/gnome/help/ghemical/C/images/modal.png
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share/gnome/help/ghemical/C/images/new_mm.png
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share/gnome/help/ghemical/C/images/notebook.png
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share/gnome/help/ghemical/C/images/optimized_ethane.png
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share/gnome/help/ghemical/C/images/periodic_button.png
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share/gnome/help/ghemical/C/images/periodic_table.png
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share/gnome/help/ghemical/C/images/remove_hydrogens.png
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share/gnome/help/ghemical/C/images/ribbon.png
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share/gnome/help/ghemical/C/images/sequence_builder.png
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share/gnome/help/ghemical/C/images/toplevel.png
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share/gnome/help/ghemical/C/images/traj_dialog.png
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share/gnome/help/ghemical/C/images/window.png
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share/gnome/help/ghemical/C/import_types.html
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share/gnome/help/ghemical/C/index.html
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share/gnome/help/ghemical/C/introduction.html
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share/gnome/help/ghemical/C/labels.html
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share/gnome/help/ghemical/C/mdi_mode.html
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share/gnome/help/ghemical/C/measure.html
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share/gnome/help/ghemical/C/perspective.html
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share/gnome/help/ghemical/C/references.html
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share/gnome/help/ghemical/C/ribbon.html
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share/gnome/help/ghemical/C/sequence_builder.html
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share/gnome/help/ghemical/C/using_mm.html
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share/gnome/help/ghemical/C/using_qm.html
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share/gnome/help/ghemical/C/using_sf.html
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share/gnome/help/ghemical/C/visualization.html
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@dirrm share/gnome/help/ghemical/C/images
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@dirrm share/gnome/help/ghemical/C
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@dirrm share/gnome/help/ghemical
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@dirrm share/gnome/help
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@dirrm share/gnome
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@dirrm share/ghemical/examples
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@dirrm share/ghemical/1.00/parameters/mm2param
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@dirrm share/ghemical/1.00/parameters/mm1param/unstable
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@dirrm share/ghemical/1.00/parameters/mm1param/stable
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@dirrm share/ghemical/1.00/parameters/mm1param
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@dirrm share/ghemical/1.00/parameters/builder
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@dirrm share/ghemical/1.00/parameters
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@dirrm share/ghemical/1.00/glade
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@dirrm share/ghemical/1.00
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@dirrm share/ghemical
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