Sign Up
Log In
Log In
or
Sign Up
Places
All Projects
Status Monitor
Collapse sidebar
home:wolfi323:branches:KDE:Frameworks5
avogadro-qt4
avogadro.spec
Overview
Repositories
Revisions
Requests
Users
Attributes
Meta
File avogadro.spec of Package avogadro-qt4
# # spec file for package avogadro # # Copyright (c) 2016 SUSE LINUX GmbH, Nuernberg, Germany. # # All modifications and additions to the file contributed by third parties # remain the property of their copyright owners, unless otherwise agreed # upon. The license for this file, and modifications and additions to the # file, is the same license as for the pristine package itself (unless the # license for the pristine package is not an Open Source License, in which # case the license is the MIT License). An "Open Source License" is a # license that conforms to the Open Source Definition (Version 1.9) # published by the Open Source Initiative. # Please submit bugfixes or comments via http://bugs.opensuse.org/ # # build with openbabel 3.x if available %bcond_with ob3 Name: avogadro-qt4 Version: 1.2.0 Release: 0 Summary: A Molecular design tool License: GPL-2.0 Group: Productivity/Scientific/Chemistry Url: http://avogadro.cc Source0: http://sourceforge.net/projects/avogadro/files/avogadro/%{version}/avogadro-%{version}.tar.gz Source1: avogadro.png Source2: baselibs.conf # PATCH-FIX-UPSTREAM avogadro-1.1.0-avopkg-fix-echo.patch ledest@gmail.com Patch1: avogadro-1.1.0-avopkg-fix-echo.patch Patch2: avogadro-boost.patch Patch3: avogadro-opanbabel.patch # PATCH-FIX-OPENSUSE don't use signbit() on non-float kkaempf@suse.de Patch4: 0004-don-t-use-signbit-on-non-float.patch # PATCH-FIX-OPENSUSE link with libm kkaempf@suse.de Patch5: 0005-Link-with-libm.patch # PATCH-FIX-UPSTREAM avogadro-port-to-eigen3.patch badshah400@gmail.com -- Cherry pick commits from upstream to get avogadro building with eigen3 Patch7: avogadro-port-to-eigen3.patch %if 0%{?suse_version} >= 1500 BuildRequires: libboost_python-devel %else BuildRequires: boost-devel %endif BuildRequires: cmake BuildRequires: docbook-utils BuildRequires: fdupes BuildRequires: gcc-c++ %if 0%{?suse_version} > 1500 || 0%{?sle_version} >= 150400 # fails to build with latest glew, use an older one until it can be fixed BuildRequires: glew2_1-devel %else BuildRequires: glew-devel %endif %if %{with ob3} || 0%{?suse_version} <= 1500 BuildRequires: libopenbabel-devel >= 2.3.1 %else BuildRequires: openbabel2-devel %endif BuildRequires: libqt4-devel >= 4.5.1 BuildRequires: python-devel BuildRequires: python-numpy-devel BuildRequires: python-qt4-devel BuildRequires: python-sip-devel BuildRequires: pkgconfig(eigen3) BuildRequires: pkgconfig(glu) BuildRequires: pkgconfig(gl) BuildRequires: pkgconfig(x11) BuildRequires: pkgconfig(zlib) Requires: libavogadro1 = %{version} %if 0%{suse_version} > 1500 %if %{with ob3} # With openbabel 3.1, The plugins and data files were moved to the lib package. # But uninstall no longer needed 2.x compat package, this can probably be removed after a while... Obsoletes: openbabel2 %else Requires: openbabel2 %endif %else Requires: openbabel %endif Requires: python-numpy Requires: python-sip Provides: avogadro = %{version} Obsoletes: avogadro < 1.90 # libmsym.so Conflicts: libmsym-devel %description Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture. %package -n libavogadro1 Summary: A Molecular design tool Group: Development/Libraries/C and C++ Provides: libavogadro = %{version}-%{release} %description -n libavogadro1 This package contains the shared libraries for Avogadro. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture. %package -n avogadro-devel Summary: Development files for Avogadro Group: Development/Libraries/C and C++ Requires: %{name} = %{version} Conflicts: libmsym-devel %description -n avogadro-devel This package contains files to develop applications using Avogadros libraries. %package -n python-avogadro Summary: A python wrapper to avogadro Group: Development/Languages/Python Requires: python-numpy Requires: python-sip %description -n python-avogadro This package contains the python wrapper to Avogadro. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture. %prep %autosetup -p1 -n avogadro-%{version} %if %{with ob3} # && 0%{?suse_version} > 1500 # patch to build with openbabel 3.x (only on Tumbleweed where openbabel actually is 3.x) sed -i '/project/a add_definitions(-Dnullptr=NULL)' CMakeLists.txt sed -i 's/find_package(OpenBabel2 REQUIRED)/find_package(OpenBabel3 REQUIRED)/' CMakeLists.txt sed -i 's/OPENBABEL2_INCLUDE_DIR/OpenBabel3_INCLUDE_DIRS/' avogadro/src/CMakeLists.txt sed -i 's/OPENBABEL2_LIBRARY_DIRS/OpenBabel3_LIBRARY_DIRS/' avogadro/src/CMakeLists.txt sed -i 's/OPENBABEL2_LIBRARIES/OpenBabel3_LIBRARIES/' avogadro/src/CMakeLists.txt sed -i 's/OPENBABEL2_LIBRARIES/OpenBabel3_LIBRARIES/' libavogadro/CMakeLists.txt sed -i 's/OPENBABEL2_INCLUDE_DIR/OpenBabel3_INCLUDE_DIRS/' libavogadro/src/CMakeLists.txt sed -i 's/OPENBABEL2_LIBRARY_DIRS/OpenBabel3_LIBRARY_DIRS/' libavogadro/src/CMakeLists.txt sed -i 's/OPENBABEL2_LIBRARIES/OpenBabel3_LIBRARIES/' libavogadro/src/CMakeLists.txt #sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\nnamespace std {\ntypedef decltype(nullptr) nullptr_t;\n}\n#endif' libavogadro/src/engines/bsdyengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/engines/bsdyengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/colors/elementcolor.cpp sed -i '/openbabel\/atom.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/atom.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/animation.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/bond.h>' libavogadro/src/bond.cpp sed -i '/mol.h/i #include <openbabel/atom.h>\n#include <openbabel/bond.h>\n#include <openbabel/obiter.h>' libavogadro/src/animation.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/elementdetail_p.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/elementitem_p.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/moleculefile.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/periodictableview.cpp sed -i '/data.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/periodictablescene_p.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/chains.h>\n#include <openbabel/generic.h>' libavogadro/src/glwidget.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>\n#include <openbabel/bond.h>\n#include <openbabel/ring.h>' libavogadro/src/molecule.cpp sed -i '/mol.h/i #include <openbabel/atom.h>\n#include <openbabel/chains.h>' libavogadro/src/moleculefile.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/atom.h>' libavogadro/src/readfilethread_p.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/engines/wireengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/periodictableview.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/tools/drawtool.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/engines/labelengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/engines/cartoonengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/engines/hbondengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/engines/sphereengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/engines/stickengine.cpp sed -i '/forcefield.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/tools/drawtool.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/generic.h>' libavogadro/src/tools/autoopttool.cpp sed -i '/data.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/tools/zmatrixmodel.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/engines/qtaimengine.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/tools/aligntool.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/tools/autoopttool.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/tools/selectrotatetool.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/generic.h>\n#include <openbabel/obutil.h>' libavogadro/src/extensions/propmodel.cpp #sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/generic.h>\n#include <openbabel/math/matrix3x3.h>\n#include <openbabel/math/vector3.h>\n#include <openbabel/elements.h>\n#include <openbabel/atom.h>' libavogadro/src/extensions/cartesianextension.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/generic.h>\n#include <openbabel/elements.h>\n#include <openbabel/atom.h>' libavogadro/src/extensions/cartesianextension.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/molecularpropextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/atom.h>\n#include <openbabel/bond.h>\n#include <openbabel/elements.h>\n#include <openbabel/generic.h>' libavogadro/src/extensions/propmodel.h sed -i '/plugin.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/forcefielddialog.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/obiter.h>\n#include <openbabel/atom.h>' libavogadro/src/extensions/hydrogensextension.cpp sed -i '/obconversion.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/forcefieldextension.h sed -i '/forcefieldextension.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/forcefieldextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/invertchiralextension.cpp sed -i '/mol.h/i #include <openbabel/generic.h>' libavogadro/src/extensions/propmodel.cpp sed -i '/obconversion.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/insertfragmentdialog.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/atom.h>' libavogadro/src/extensions/selectextension.cpp sed -i '/forcefield.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/constraintsmodel.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/internalcoord.h>\n#include <openbabel/bitvec.h>\n#include <openbabel/elements.h>\n#include <openbabel/data.h>' libavogadro/src/extensions/insertpeptideextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/insertcommand.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/insertfragmentextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/insertdnaextension.cpp sed -i '/forcefield.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/conformersearchdialog.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/h2methylextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/animationextension.cpp sed -i '/plugin.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/animationdialog.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/fileimportextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/obiter.h>\n#include <openbabel/atom.h>\n#include <openbabel/elements.h>' libavogadro/src/extensions/supercellextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/networkfetchextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/extensions/crystallography/avospglib.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/symmetry/symmetryextension.cpp sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/crystallography/ceundo.h sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/vibrationextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/vibrationwidget.cpp sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/crystallography/crystallographyextension.cpp sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/spectraextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/extensions/surfaces/vdwsurface.cpp sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/extensions/crystallography/crystalpastedialog.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/spectradialog.h sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/crystallography/crystalpastedialog.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/spectratype.h sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/swcntbuilder/swcntbuilderextension.cpp sed -i '/atom.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/swcntbuilder/avotubegen.cpp sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/dos.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/quantuminput/inputfileextension.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/generic.h>' libavogadro/src/extensions/quantuminput/abinitinputdialog.cpp sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/uv.cpp sed -i '/generic.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/cd.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/raman.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/spectra/spectradialog.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/colors/residuecolor.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/orca/orcadata.h sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/elements.h>' libavogadro/src/extensions/quantuminput/daltoninputdialog.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif\n#include <openbabel/atom.h>\n#include <openbabel/elements.h>\n#include <openbabel/internalcoord.h>\n#include <openbabel/obiter.h>' libavogadro/src/extensions/quantuminput/gamessukinputdialog.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/colors/atomindexcolor.cpp sed -i '/mol.h/i #ifndef _GXX_NULLPTR_T\n#define _GXX_NULLPTR_T\n#define nullptr NULL\n#endif' libavogadro/src/extensions/quantuminput/gamessextension.h sed -i '/mol.h/a #include <openbabel/parsmart.h>' libavogadro/src/extensions/quantuminput/gamessextension.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/engines/bsdyengine.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/engines/bsdyengine.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/colors/elementcolor.cpp #sed -i 's/OpenBabel::etab.GetRGB(atom->atomicNumber());/OpenBabel::OBElements::GetRGB(atom->atomicNumber())/' libavogadro/src/colors/elementcolor.cpp sed -i 's/std::vector<double> rgb = OpenBabel::etab.GetRGB(atom->atomicNumber());/double r,g,b;\n OpenBabel::OBElements::GetRGB(atom->atomicNumber(),\&r,\&g,\&b);/' libavogadro/src/colors/elementcolor.cpp sed -i 's/rgb\[0\]/r/' libavogadro/src/colors/elementcolor.cpp sed -i 's/rgb\[1\]/g/' libavogadro/src/colors/elementcolor.cpp sed -i 's/rgb\[2\]/b/' libavogadro/src/colors/elementcolor.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/elementdetail_p.cpp sed -i 's/std::vector<double> color = OpenBabel::etab.GetRGB(m_element);/double r,g,b;\n OpenBabel::OBElements::GetRGB(m_element,\&r,\&g,\&b);/' libavogadro/src/elementdetail_p.cpp sed -i 's/m_color.setRgbF(color\[0\], color\[1\], color\[2\]);/m_color.setRgbF(r, g, b);/' libavogadro/src/elementdetail_p.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/elementdetail_p.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/elementitem_p.cpp sed -i 's/std::vector<double> color = OpenBabel::etab.GetRGB(m_element);/double r,g,b;\n OpenBabel::OBElements::GetRGB(m_element,\&r,\&g,\&b);/' libavogadro/src/elementitem_p.cpp sed -i 's/m_color->setRgbF(color\[0\], color\[1\], color\[2\]);/m_color->setRgbF(r, g, b);/' libavogadro/src/elementitem_p.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/elementitem_p.cpp #TOCHECK sed -i 's/obatom->SetImplicitValence/obatom->SetImplicitHCount/' libavogadro/src/molecule.cpp sed -i 's/IsHydrogen()/GetAtomicNum() == OpenBabel::OBElements::Hydrogen/' libavogadro/src/molecule.cpp sed -i 's/IsCarbon()/GetAtomicNum() == OpenBabel::OBElements::Carbon/' libavogadro/src/molecule.cpp #TOCHECK sed -i '/SetImplicitValencePerceived()/d' libavogadro/src/molecule.cpp sed -i 's/OpenBabel::etab.GetSymbol/OpenBabel::OBElements::GetSymbol/' libavogadro/src/molecule.cpp sed -i 's/KCAL_TO_KJ/OpenBabel::KCAL_TO_KJ/' libavogadro/src/molecule.cpp sed -i '/mol.h/a #include <openbabel/obfunctions.h>' libavogadro/src/molecule.cpp sed -i '/default: \/\/ do nothing/a OBAtomAssignTypicalImplicitHydrogens(obatom);' libavogadro/src/molecule.cpp sed -i '/obmol.AddHydrogens();/i FOR_ATOMS_OF_MOL(obatom, obmol) OBAtomAssignTypicalImplicitHydrogens(&*obatom);' libavogadro/src/molecule.cpp sed -i '/obatom.SetFormalCharge(d->formalCharge);/a qDebug() << \"Atom::OBAtom(): obatom.SetFormalCharge(\" << d->formalCharge << \");\";' libavogadro/src/atom.cpp sed -i 's/d->formalCharge = obatom->GetFormalCharge();/qDebug() << \"Atom::SetOBAtom(): setting d->formalCharge to\" << d->formalCharge = obatom->GetFormalCharge();/' libavogadro/src/atom.cpp #does this help? No. #sed -i '/mol.h/a #include <openbabel/obfunctions.h>' libavogadro/src/extensions/hydrogensextension.cpp #sed -i '/\*m_molecule = \*m_moleculeCopy;/a OBMol obmol=m_molecule->OBMol();\nFOR_ATOMS_OF_MOL(obatom, obmol) OBAtomAssignTypicalImplicitHydrogens(&*obatom);' libavogadro/src/extensions/hydrogensextension.cpp #sed -i '/\*m_molecule = \*m_moleculeCopy;/a m_molecule->OBMol().SetHydrogensAdded(false);' libavogadro/src/extensions/hydrogensextension.cpp #sed -i '/generic.h/a #include <openbabel/obfunctions.h>' libavogadro/src/atom.cpp #sed -i '/return obatom;/i OBAtomAssignTypicalImplicitHydrogens(&obatom);' libavogadro/src/atom.cpp sed -i 's/mol.h/elements.h/' libavogadro/src/periodictableview.cpp sed -i 's/etab.GetAtomicNum/OBElements::GetAtomicNum/' libavogadro/src/periodictableview.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/engines/wireengine.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/tools/drawtool.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/engines/labelengine.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/engines/sphereengine.cpp sed -i '/using OpenBabel::etab/d' libavogadro/src/tools/zmatrixmodel.cpp sed -i 's/etab./OpenBabel::OBElements::/' libavogadro/src/tools/zmatrixmodel.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/engines/qtaimengine.cpp sed -i '/mol.h/a #include <openbabel/obiter.h>\n#include <openbabel/atom.h>\n#include <openbabel/bond.h>\n#include <openbabel/elements.h>' libavogadro/src/tools/selectrotatetool.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/tools/selectrotatetool.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/extensions/cartesianextension.cpp #FIXME: handle iso again -- actually not necessary because GetAtomicNum() already handles D/T itself in OB 3.1 sed -i 's/GetAtomicNum(s.toStdString(), iso)/GetAtomicNum(s.toLatin1())/' libavogadro/src/extensions/cartesianextension.cpp #FIXME: handle iso again -- actually not necessary because GetAtomicNum() already handles D/T itself in OB 3.1 sed -i 's/GetAtomicNum(_s.toStdString(), _iso)/GetAtomicNum(_s.toLatin1())/' libavogadro/src/extensions/cartesianextension.cpp sed -i 's/OpenBabel::OBElements::GetName(atom->atomicNumber()).c_str()/OpenBabel::OBElements::GetName(atom->atomicNumber())/' libavogadro/src/extensions/cartesianextension.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/extensions/propmodel.cpp #TOCHECK sed -i 's/GetValence()/GetExplicitDegree()/' libavogadro/src/extensions/propmodel.cpp sed -i 's/etab./OpenBabel::OBElements::/' libavogadro/src/extensions/insertpeptideextension.cpp #TOCHECK sed -i 's/resdat.AssignBonds(obfragment, allAtoms);/resdat.AssignBonds(obfragment);/' libavogadro/src/extensions/insertpeptideextension.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/supercellextension.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/crystallography/avospglib.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/crystallography/crystallographyextension.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/surfaces/vdwsurface.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/crystallography/crystalpastedialog.cpp sed -i '/mol.h/a #include <openbabel/atom.h>\n#include <openbabel/elements.h>' libavogadro/src/extensions/spectra/nmr.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/spectra/nmr.cpp #TOCHECK sed -i '/SetImplicitValencePerceived()/d' libavogadro/src/extensions/swcntbuilder/avotubegen.cpp #TOCHECK sed -i 's/obatom->SetImplicitValence/obatom->SetImplicitHCount/' libavogadro/src/extensions/swcntbuilder/avotubegen.cpp #TOCHECK sed -i 's/GetValence()/GetExplicitDegree()/' libavogadro/src/extensions/swcntbuilder/avotubegen.cpp sed -i 's/std::vector<double> rgb = OpenBabel::etab.GetRGB( atom->atomicNumber() );/double r,g,b;\n OpenBabel::OBElements::GetRGB( atom->atomicNumber(), \&r, \&g, \&b );/' libavogadro/src/colors/residuecolor.cpp sed -i 's/rgb\[0\]/r/' libavogadro/src/colors/residuecolor.cpp sed -i 's/rgb\[1\]/g/' libavogadro/src/colors/residuecolor.cpp sed -i 's/rgb\[2\]/b/' libavogadro/src/colors/residuecolor.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/quantuminput/daltoninputdialog.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/quantuminput/gamessukinputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/atom.h>\n#include <openbabel/internalcoord.h>\n#include <openbabel/obiter.h>' libavogadro/src/extensions/orca/orcainputdialog.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/orca/orcainputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/atom.h>\n#include <openbabel/obiter.h>\n#include <openbabel/internalcoord.h>' libavogadro/src/extensions/quantuminput/gaussianinputdialog.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/quantuminput/gaussianinputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/extensions/quantuminput/gamessinputdata.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/quantuminput/gamessinputdata.cpp sed -i '/mol.h/a #include <openbabel/obiter.h>\n#include <openbabel/atom.h>' libavogadro/src/extensions/quantuminput/molproinputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/internalcoord.h>' libavogadro/src/extensions/quantuminput/molproinputdialog.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/quantuminput/molproinputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/atom.h>\n#include <openbabel/internalcoord.h>\n#include <openbabel/obiter.h>' libavogadro/src/extensions/quantuminput/mopacinputdialog.cpp sed -i '/using OpenBabel::etab/d' libavogadro/src/extensions/quantuminput/mopacinputdialog.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/extensions/quantuminput/mopacinputdialog.cpp sed -i 's/etab./OpenBabel::OBElements::/' libavogadro/src/extensions/quantuminput/mopacinputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/math/vector3.h>\n#include <openbabel/atom.h>\n#include <openbabel/generic.h>' libavogadro/src/extensions/orca/orcaanalysedialog.cpp sed -i 's/etab./OpenBabel::OBElements::/' libavogadro/src/extensions/orca/orcaanalysedialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/atom.h>\n#include <openbabel/internalcoord.h>\n#include <openbabel/obiter.h>' libavogadro/src/extensions/quantuminput/nwcheminputdialog.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/quantuminput/nwcheminputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/extensions/quantuminput/psi4inputdialog.cpp sed -i 's/etab./OBElements::/' libavogadro/src/extensions/quantuminput/psi4inputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/colors/smartscolor.cpp sed -i 's/std::vector<double> rgb = OpenBabel::etab.GetRGB(atom->atomicNumber());/double r,g,b;\n OpenBabel::OBElements::GetRGB(atom->atomicNumber(),\&r,\&g,\&b);/' libavogadro/src/colors/smartscolor.cpp sed -i 's/rgb\[0\]/r/' libavogadro/src/colors/smartscolor.cpp sed -i 's/rgb\[1\]/g/' libavogadro/src/colors/smartscolor.cpp sed -i 's/rgb\[2\]/b/' libavogadro/src/colors/smartscolor.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/atom.h>\n#include <openbabel/internalcoord.h>\n#include <openbabel/obiter.h>' libavogadro/src/extensions/quantuminput/qcheminputdialog.cpp sed -i 's/OpenBabel::etab./OpenBabel::OBElements::/' libavogadro/src/extensions/quantuminput/qcheminputdialog.cpp sed -i 's/etab./OpenBabel::OBElements::/' libavogadro/src/extensions/quantuminput/qcheminputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' libavogadro/src/extensions/quantuminput/lammpsinputdialog.cpp sed -i 's/etab./OpenBabel::OBElements::/' libavogadro/src/extensions/quantuminput/lammpsinputdialog.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' avogadro/src/primitiveitemmodel.cpp sed -i 's/etab./OBElements::/' avogadro/src/primitiveitemmodel.cpp sed -i '/mol.h/a #include <openbabel/elements.h>\n#include <openbabel/generic.h>' avogadro/src/mainwindow.cpp sed -i 's/etab.GetNumberOfElements()/119/' avogadro/src/mainwindow.cpp sed -i 's/etab./OBElements::/' avogadro/src/mainwindow.cpp #FIXME: handle iso again -- actually not necessary because GetAtomicNum() already handles D/T itself in OB 3.1 sed -i 's/GetAtomicNum(name.c_str(), iso)/GetAtomicNum(name.c_str())/' avogadro/src/mainwindow.cpp sed -i 's/GetName(i).c_str()/GetName(i)/' avogadro/src/mainwindow.cpp sed -i '/mol.h/a #include <openbabel/elements.h>' avogadro/src/projectdelegates/atomdelegate.cpp sed -i 's/etab./OBElements::/' avogadro/src/projectdelegates/atomdelegate.cpp %endif %build export CXXFLAGS="%optflags -std=gnu++11" %cmake \ -DBoost_NO_BOOST_CMAKE=ON \ -DINSTALL_LIB_DIR=%{_libdir} \ -DINSTALL_CMAKE_DIR=%{_libdir}/cmake/libmsym \ -DENABLE_GLSL=ON \ -DENABLE_UPDATE_CHECKER=OFF \ -DENABLE_ZMATRIX_TOOL=ON \ -DENABLE_PYTHON=ON \ -DPYTHON_EXECUTABLE=%{_bindir}/python2 \ -DCMAKE_BUILD_TYPE=RelWithDebInfo %cmake_build %install %cmake_install mkdir -p %{buildroot}/%{_datadir}/qt4/mkspecs/ mv %{buildroot}%{_prefix}/features %{buildroot}/%{_datadir}/qt4/mkspecs/ # Create the system menu entry mkdir -p %{buildroot}%{_datadir}/applications cat > %{buildroot}%{_datadir}/applications/avogadro.desktop << EOF [Desktop Entry] Name=Avogadro Comment=%{summary} GenericName=Avogadro Exec=avogadro Icon=avogadro Terminal=0 Categories=KDE;Education;Chemistry; Type=Application X-SuSE-translate=false EOF # icon install -D -m644 %{SOURCE1} %{buildroot}%{_datadir}/pixmaps/avogadro.png %fdupes %{buildroot}%{_datadir}/libavogadro/shaders/ %fdupes %{buildroot}%{_datadir}/avogadro/ %post -n libavogadro1 -p /sbin/ldconfig %postun -n libavogadro1 -p /sbin/ldconfig %files %doc AUTHORS README %license COPYING %{_mandir}/man1/avogadro.1.gz %{_mandir}/man1/avopkg.1.gz %{_bindir}/avogadro %{_bindir}/avopkg %{_bindir}/qube %dir %{_datadir}/libavogadro %{_datadir}/libavogadro/shaders/ %{_datadir}/avogadro %{_datadir}/pixmaps/*.png %{_datadir}/applications/avogadro.desktop #plugins not libraries %{_libdir}/libmsym.so %dir %{_libdir}/avogadro %dir %{_libdir}/avogadro/1_2 %dir %{_libdir}/avogadro/1_2/colors %dir %{_libdir}/avogadro/1_2/engines %dir %{_libdir}/avogadro/1_2/extensions %dir %{_libdir}/avogadro/1_2/tools %{_libdir}/avogadro/1_2/*/*.so %dir %{_datadir}/libavogadro/engineScripts %dir %{_datadir}/libavogadro/extensionScripts %{_datadir}/libavogadro/engineScripts/wireframe.py %{_datadir}/libavogadro/extensionScripts/example.py %files -n avogadro-devel %dir %{_includedir}/avogadro %{_includedir}/avogadro/*.h %dir %{_includedir}/libmsym %{_includedir}/libmsym/*.h %dir %{_libdir}/cmake/libmsym %{_libdir}/cmake/libmsym/*.cmake %dir %{_libdir}/avogadro/1_2/cmake %{_libdir}/libavogadro.so %{_libdir}/libavogadro_OpenQube.so %{_libdir}/avogadro/1_2/cmake/* %{_libdir}/avogadro/1_2/*.cmake %{_libdir}/avogadro/*.cmake %{_libdir}/pkgconfig/*.pc %{_datadir}/qt4/mkspecs/features/avogadro.prf %files -n libavogadro1 %{_libdir}/*.so.* %files -n python-avogadro # installed with python support %{python2_sitearch}/Avogadro.so %changelog
Locations
Projects
Search
Status Monitor
Help
OpenBuildService.org
Documentation
API Documentation
Code of Conduct
Contact
Support
@OBShq
Terms
openSUSE Build Service is sponsored by
The Open Build Service is an
openSUSE project
.
Sign Up
Log In
Places
Places
All Projects
Status Monitor