diff options
Diffstat (limited to 'sci-chemistry')
-rw-r--r-- | sci-chemistry/zodiac/Manifest | 5 | ||||
-rw-r--r-- | sci-chemistry/zodiac/files/build.patch | 41 | ||||
-rw-r--r-- | sci-chemistry/zodiac/files/gcc-4.3.patch | 12 | ||||
-rw-r--r-- | sci-chemistry/zodiac/files/openbabel-2.2.patch | 15 | ||||
-rw-r--r-- | sci-chemistry/zodiac/zodiac-0.5.ebuild | 39 |
5 files changed, 112 insertions, 0 deletions
diff --git a/sci-chemistry/zodiac/Manifest b/sci-chemistry/zodiac/Manifest new file mode 100644 index 0000000..ccf35a7 --- /dev/null +++ b/sci-chemistry/zodiac/Manifest @@ -0,0 +1,5 @@ +AUX build.patch 1144 RMD160 904e5385bf186a1084cf34bfdc2dca41723164fb SHA1 70b1534f2485620f50567750539c01604194b81d SHA256 cb8daff95b9358932fa53184ad6246fb9e1766f3656b63dd913f80b91ce51b2b +AUX gcc-4.3.patch 420 RMD160 eadcde30a7be61b5cdb95a4662a3067d431027b9 SHA1 b70978dcbdae77e922abe01797a47a9069cb2329 SHA256 d15e1500e1cb8c21b6fe9e013c15638f099ee28986e2d3641bbf70d70d545dd1 +AUX openbabel-2.2.patch 551 RMD160 881dd64e05060c97481443a77f5ca42fcb9c9078 SHA1 00b4576ce1f690ef9c5e8c2392da598b535fe876 SHA256 28bfc6ec7d1ed9d501dd3ab4b9b6d265fb62ab024218ca9ea9bfdcf493d19afb +DIST zodiac_0_5_src.tar.gz 1110773 RMD160 6abbf98376193ba4e9035edd85809a1dbb0c50f3 SHA1 470ed8c079b9f834c6c95713afe4f186c70a93aa SHA256 116ff26481027f3e0a9863da147b35b5289006e317272a7940f5d80843cde061 +EBUILD zodiac-0.5.ebuild 888 RMD160 f0dc962829c83059cb03e49fb140bc9fadf903dd SHA1 faecf08dfca2711b856c43efc3b66732ee7823d4 SHA256 f2a3442a919beee97123cb141cc0418d06907a1d709535fd2f88fbee36b822a8 diff --git a/sci-chemistry/zodiac/files/build.patch b/sci-chemistry/zodiac/files/build.patch new file mode 100644 index 0000000..6848001 --- /dev/null +++ b/sci-chemistry/zodiac/files/build.patch @@ -0,0 +1,41 @@ +diff -x Makefile -x 'moc_*' -x 'qrc_*' -x ui_zodiac.h -ur zodiac-0.5.orig/Zodiac.pro zodiac-0.5/Zodiac.pro +--- zodiac-0.5.orig/Zodiac.pro 2008-04-30 07:03:22.000000000 -0700 ++++ zodiac-0.5/Zodiac.pro 2008-07-13 21:20:38.000000000 -0700 +@@ -9,12 +9,14 @@ + RC_FILE = zeden.icns + + # Input +-HEADERS += arcball.h \ ++HEADERS += actions.h \ ++ arcball.h \ + builder.h \ + chemscore.h \ + command.h \ + constants.h \ + cutoffGrid.h \ ++ database.h \ + ddwin.h \ + FF.h \ + graphical_object.h \ +@@ -36,11 +38,13 @@ + ZNdata.h \ + zodiac.h + FORMS += zodiac.ui +-SOURCES += arcball.cc \ ++SOURCES += actions.cc \ ++ arcball.cc \ + builder.cc \ + chemscore.cc \ + command.cc \ + constants.cc \ ++ database.cc \ + ddwin.cc \ + FF.cc \ + graphical_object.cc \ +@@ -63,3 +67,6 @@ + ZNdata.cc \ + Zodiac.cc + RESOURCES += resources.qrc zodiac.qrc ++CONFIG += qt opengl link_pkgconfig ++QT += qt3support opengl ++PKGCONFIG += openbabel-2.0 diff --git a/sci-chemistry/zodiac/files/gcc-4.3.patch b/sci-chemistry/zodiac/files/gcc-4.3.patch new file mode 100644 index 0000000..329a815 --- /dev/null +++ b/sci-chemistry/zodiac/files/gcc-4.3.patch @@ -0,0 +1,12 @@ +diff -x Makefile -x 'moc_*' -x 'qrc_*' -x ui_zodiac.h -ur zodiac-0.5.orig/plantsconfig.h zodiac-0.5/plantsconfig.h +--- zodiac-0.5.orig/plantsconfig.h 2008-04-30 07:03:22.000000000 -0700 ++++ zodiac-0.5/plantsconfig.h 2008-07-13 19:17:37.000000000 -0700 +@@ -54,7 +54,7 @@ + PlantsMainWin* targetmw; + string boolstr (bool boo); + +- vector<string> vector; ++ std::vector<string> vector; + + + // void Read (); diff --git a/sci-chemistry/zodiac/files/openbabel-2.2.patch b/sci-chemistry/zodiac/files/openbabel-2.2.patch new file mode 100644 index 0000000..0b6958e --- /dev/null +++ b/sci-chemistry/zodiac/files/openbabel-2.2.patch @@ -0,0 +1,15 @@ +diff -x Makefile -x 'moc_*' -x 'qrc_*' -x ui_zodiac.h -ur zodiac-0.5.orig/actions.cc zodiac-0.5/actions.cc +--- zodiac-0.5.orig/actions.cc 2008-04-30 07:03:22.000000000 -0700 ++++ zodiac-0.5/actions.cc 2008-07-13 21:19:31.000000000 -0700 +@@ -39,8 +39,9 @@ + + + double Actions::compute_logP (Molecule *mol) { +- OBLogP logp; +- return logp.Predict (*mol); ++ OBDescriptor* pDesc = OBDescriptor::FindType("logP"); ++ if(pDesc) ++ return pDesc->Predict (mol); + } + + vector <double> Actions::compute_logP (Database *dat) { diff --git a/sci-chemistry/zodiac/zodiac-0.5.ebuild b/sci-chemistry/zodiac/zodiac-0.5.ebuild new file mode 100644 index 0000000..665b3ad --- /dev/null +++ b/sci-chemistry/zodiac/zodiac-0.5.ebuild @@ -0,0 +1,39 @@ +# Copyright 1999-2008 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +inherit versionator qt4 + +MY_P="${PN}_${PV}" +MY_P="$(replace_all_version_separators _ ${MY_P})" +DESCRIPTION="Software for molecular modelling - computer-aided drug design" +HOMEPAGE="http://www.zeden.org/" +SRC_URI="mirror://sourceforge/zodiac-zeden/${MY_P}_src.tar.gz" +LICENSE="GPL-3" +SLOT="0" +KEYWORDS="~x86 ~amd64" +IUSE="" +RDEPEND="sci-chemistry/openbabel" +DEPEND="${RDEPEND}" + +QT4_BUILT_WITH_USE_CHECK="opengl qt3support" + +src_unpack() { + unpack ${A} + cd "${S}" + epatch "${FILESDIR}"/build.patch + epatch "${FILESDIR}"/gcc-4.3.patch + epatch "${FILESDIR}"/openbabel-2.2.patch +} + +src_compile() { + eqmake4 \ + Zodiac.pro \ + INCLUDEPATH=/usr/include/openbabel-2.0 \ + || die + emake || die +} + +src_install() { + emake DESTDIR="${D}" install || die "emake install failed" +} |