[arch-commits] Commit in kalzium/repos/extra-x86_64 (4 files)
Antonio Rojas
arojas at archlinux.org
Thu Nov 5 15:00:43 UTC 2020
Date: Thursday, November 5, 2020 @ 15:00:43
Author: arojas
Revision: 399372
archrelease: copy trunk to extra-x86_64
Added:
kalzium/repos/extra-x86_64/PKGBUILD
(from rev 399371, kalzium/trunk/PKGBUILD)
kalzium/repos/extra-x86_64/kalzium-openbabel3.patch
(from rev 399371, kalzium/trunk/kalzium-openbabel3.patch)
Deleted:
kalzium/repos/extra-x86_64/PKGBUILD
kalzium/repos/extra-x86_64/kalzium-openbabel3.patch
--------------------------+
PKGBUILD | 68 ++---
kalzium-openbabel3.patch | 602 ++++++++++++++++++++++-----------------------
2 files changed, 335 insertions(+), 335 deletions(-)
Deleted: PKGBUILD
===================================================================
--- PKGBUILD 2020-11-05 15:00:31 UTC (rev 399371)
+++ PKGBUILD 2020-11-05 15:00:43 UTC (rev 399372)
@@ -1,34 +0,0 @@
-# Maintainer: Antonio Rojas <arojas at archlinux.org>
-# Maintainer: Felix Yan <felixonmars at archlinux.org>
-
-pkgname=kalzium
-pkgver=20.08.2
-pkgrel=1
-pkgdesc="Periodic Table of Elements"
-url="https://kde.org/applications/education/kalzium/"
-arch=(x86_64)
-license=(GPL LGPL FDL)
-depends=(kparts knewstuff kplotting kunitconversion qt5-script avogadrolibs openbabel vtk hicolor-icon-theme)
-makedepends=(extra-cmake-modules kdoctools eigen ocaml facile python boost)
-groups=(kde-applications kde-education)
-source=("https://download.kde.org/stable/release-service/$pkgver/src/$pkgname-$pkgver.tar.xz"{,.sig}
- kalzium-openbabel3.patch)
-sha256sums=('474f74cbb478d3f5f69b5785711ed969ac15d5e92aee5308c6118a9d12611016'
- 'SKIP'
- '742734255681bcd57569f16d58deb3f2bb38b353352fa77d6e65772846334a9c')
-validpgpkeys=(CA262C6C83DE4D2FB28A332A3A6A4DB839EAA6D7 # Albert Astals Cid <aacid at kde.org>
- F23275E4BF10AFC1DF6914A6DBD2CE893E2D1C87) # Christoph Feck <cfeck at kde.org>
-
-prepare() {
- patch -d $pkgname-$pkgver -p1 -i ../kalzium-openbabel3.patch
-}
-
-build() {
- cmake -B build -S $pkgname-$pkgver \
- -DBUILD_TESTING=OFF
- cmake --build build
-}
-
-package() {
- DESTDIR="$pkgdir" cmake --install build
-}
Copied: kalzium/repos/extra-x86_64/PKGBUILD (from rev 399371, kalzium/trunk/PKGBUILD)
===================================================================
--- PKGBUILD (rev 0)
+++ PKGBUILD 2020-11-05 15:00:43 UTC (rev 399372)
@@ -0,0 +1,34 @@
+# Maintainer: Antonio Rojas <arojas at archlinux.org>
+# Maintainer: Felix Yan <felixonmars at archlinux.org>
+
+pkgname=kalzium
+pkgver=20.08.3
+pkgrel=1
+pkgdesc="Periodic Table of Elements"
+url="https://kde.org/applications/education/kalzium/"
+arch=(x86_64)
+license=(GPL LGPL FDL)
+depends=(kparts knewstuff kplotting kunitconversion qt5-script avogadrolibs openbabel vtk hicolor-icon-theme)
+makedepends=(extra-cmake-modules kdoctools eigen ocaml facile python boost)
+groups=(kde-applications kde-education)
+source=("https://download.kde.org/stable/release-service/$pkgver/src/$pkgname-$pkgver.tar.xz"{,.sig}
+ kalzium-openbabel3.patch)
+sha256sums=('b6dc3db2a3d14653ef132402fdd2a120ed26c663475eba186f7af9dcae5d00e5'
+ 'SKIP'
+ '742734255681bcd57569f16d58deb3f2bb38b353352fa77d6e65772846334a9c')
+validpgpkeys=(CA262C6C83DE4D2FB28A332A3A6A4DB839EAA6D7 # Albert Astals Cid <aacid at kde.org>
+ F23275E4BF10AFC1DF6914A6DBD2CE893E2D1C87) # Christoph Feck <cfeck at kde.org>
+
+prepare() {
+ patch -d $pkgname-$pkgver -p1 -i ../kalzium-openbabel3.patch
+}
+
+build() {
+ cmake -B build -S $pkgname-$pkgver \
+ -DBUILD_TESTING=OFF
+ cmake --build build
+}
+
+package() {
+ DESTDIR="$pkgdir" cmake --install build
+}
Deleted: kalzium-openbabel3.patch
===================================================================
--- kalzium-openbabel3.patch 2020-11-05 15:00:31 UTC (rev 399371)
+++ kalzium-openbabel3.patch 2020-11-05 15:00:43 UTC (rev 399372)
@@ -1,301 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index aada7a92..2a0fb61c 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -26,7 +26,12 @@ include(ECMSetupVersion)
- find_package(Gettext REQUIRED)
- find_package(PythonInterp REQUIRED)
- find_package(PkgConfig)
--find_package(OpenBabel2)
-+find_package(OpenBabel3 3.1)
-+if(${OpenBabel3_FOUND})
-+ find_package(Threads REQUIRED)
-+else()
-+ find_package(OpenBabel2)
-+endif()
- find_package(AvogadroLibs)
- find_package(Eigen3)
- find_package(OCaml)
-@@ -37,9 +42,22 @@ check_include_files(ieeefp.h HAVE_IEEEFP_H)
-
- # create configuration file
- set(HAVE_FACILE ${LIBFACILE_FOUND})
-+set(HAVE_OPENBABEL3 ${OpenBabel3_FOUND})
- set(HAVE_OPENBABEL2 ${OPENBABEL2_FOUND})
-+if(HAVE_OPENBABEL2 OR HAVE_OPENBABEL3)
-+ set(HAVE_OPENBABEL 1)
-+endif()
- set(HAVE_EIGEN ${EIGEN3_FOUND})
- set(HAVE_AVOGADRO ${AvogadroLibs_FOUND})
-+
-+if(HAVE_OPENBABEL3)
-+ set(OPENBABEL_INCLUDE_DIR ${OpenBabel3_INCLUDE_DIRS})
-+ set(OPENBABEL_LIBRARIES openbabel)
-+elseif(HAVE_OPENBABEL2)
-+ set(OPENBABEL_INCLUDE_DIR ${OPENBABEL2_INCLUDE_DIR})
-+ set(OPENBABEL_LIBRARIES ${OPENBABEL2_LIBRARIES})
-+endif()
-+
- configure_file(
- ${CMAKE_CURRENT_SOURCE_DIR}/config-kalzium.h.cmake
- ${CMAKE_CURRENT_BINARY_DIR}/config-kalzium.h
-@@ -97,7 +115,7 @@ if(MSVC)
- add_definitions(-DUSING_DYNAMIC_LIBS)
- endif(MSVC)
-
--if (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
-+if (HAVE_OPENBABEL AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
- find_package(Qt5OpenGL ${QT_MIN_VERSION} REQUIRED)
- find_package(KF5NewStuff REQUIRED)
- # avoid compilerwarnings about redefinitions
-@@ -107,9 +125,9 @@ if (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
- add_definitions(-DHAVE_SNPRINTF -DHAVE_STRCASECMP -DHAVE_STRNCASECMP)
- endif (WIN32)
- add_subdirectory(compoundviewer)
--else (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
-+else (HAVE_OPENBABEL AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
- message(STATUS "Kalzium molecular editor disabled")
--endif (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
-+endif (HAVE_OPENBABEL AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
-
- add_subdirectory(doc)
- add_subdirectory(src)
-diff --git a/compoundviewer/CMakeLists.txt b/compoundviewer/CMakeLists.txt
-index db367a7d..3fd2c42b 100644
---- a/compoundviewer/CMakeLists.txt
-+++ b/compoundviewer/CMakeLists.txt
-@@ -1,7 +1,7 @@
- include_directories(
- ${CMAKE_CURRENT_BINARY_DIR}/..
- ${EIGEN3_INCLUDE_DIR}
-- ${OPENBABEL2_INCLUDE_DIR}
-+ ${OPENBABEL_INCLUDE_DIR}
- ${AvogadroLibs_INCLUDE_DIRS}
- ${PROJECT_SOURCE_DIR}/compoundviewer
- )
-@@ -22,7 +22,7 @@ target_link_libraries(compoundviewer
- Qt5::OpenGL
- Qt5::Gui
- Qt5::Widgets
-- ${OPENBABEL2_LIBRARIES}
-+ ${OPENBABEL_LIBRARIES}
- AvogadroQtGui
- AvogadroQtOpenGL
- AvogadroQtPlugins
-diff --git a/compoundviewer/widgets/CMakeLists.txt b/compoundviewer/widgets/CMakeLists.txt
-index 7658056c..a1e54204 100644
---- a/compoundviewer/widgets/CMakeLists.txt
-+++ b/compoundviewer/widgets/CMakeLists.txt
-@@ -11,6 +11,6 @@ add_widget_files(kalziumui_PART_SRCS ${CMAKE_CURRENT_SOURCE_DIR}/kalziumui.widge
-
- add_library(kalziumuiwidgets MODULE ${kalziumui_PART_SRCS})
-
--target_link_libraries(kalziumuiwidgets ${OPENBABEL2_LIBRARIES} Qt5::Designer KF5::Core)
-+target_link_libraries(kalziumuiwidgets ${OPENBABEL_LIBRARIES} Qt5::Designer KF5::Core)
-
- install(TARGETS kalziumuiwidgets DESTINATION ${PLUGIN_INSTALL_DIR}/plugins/designer)
-diff --git a/config-kalzium.h.cmake b/config-kalzium.h.cmake
-index f834d57d..99862809 100644
---- a/config-kalzium.h.cmake
-+++ b/config-kalzium.h.cmake
-@@ -4,6 +4,12 @@
- /* Define to 1 if we have OpenBabel2 */
- #cmakedefine HAVE_OPENBABEL2 1
-
-+/* Define to 1 if we have OpenBabel3 */
-+#cmakedefine HAVE_OPENBABEL3 1
-+
-+/* Define to 1 if we have OpenBabel */
-+#cmakedefine HAVE_OPENBABEL 1
-+
- /* Define 1 if we have Eigen */
- #cmakedefine HAVE_EIGEN 1
-
-diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
-index 2d1e8972..eb18ddd9 100644
---- a/src/CMakeLists.txt
-+++ b/src/CMakeLists.txt
-@@ -14,10 +14,10 @@ ecm_setup_version(${RELEASE_SERVICE_VERSION} VARIABLE_PREFIX KALZIUM VERSION_HEA
-
- ########### next target ###############
-
--# The tools can only be built when OpenBabel2 is found.
--# The moleculeviewer needs not only OpenBabel2 but also Eigen2 and Avogadro,
-+# The tools can only be built when OpenBabel is found.
-+# The moleculeviewer needs not only OpenBabel but also Eigen and Avogadro,
- # so there is a nested if-check.
--if (OPENBABEL2_FOUND)
-+if (HAVE_OPENBABEL)
- set(kalziumtools_SRCS
- tools/obconverter.cpp
- )
-@@ -25,7 +25,7 @@ if (OPENBABEL2_FOUND)
- ki18n_wrap_ui(kalziumtools_SRCS
- tools/obconverterwidget.ui
- )
-- include_directories(SYSTEM ${OPENBABEL2_INCLUDE_DIR})
-+ include_directories(SYSTEM ${OPENBABEL_INCLUDE_DIR})
-
- if (EIGEN3_FOUND AND AvogadroLibs_FOUND)
-
-@@ -41,7 +41,7 @@ if (OPENBABEL2_FOUND)
- )
- include_directories(${EIGEN3_INCLUDE_DIR})
- endif (EIGEN3_FOUND AND AvogadroLibs_FOUND)
--endif (OPENBABEL2_FOUND)
-+endif (HAVE_OPENBABEL)
-
- ## Kalzium calculator files
- set(kalziumtools_SRCS
-@@ -151,8 +151,8 @@ target_link_libraries(kalzium
- Qt5::Svg
- science
- )
--if (OPENBABEL2_FOUND)
-- target_link_libraries(kalzium ${OPENBABEL2_LIBRARIES})
-+if (HAVE_OPENBABEL)
-+ target_link_libraries(kalzium ${OPENBABEL_LIBRARIES})
- if (EIGEN3_FOUND AND AvogadroLibs_FOUND)
- target_link_libraries(kalzium
- KF5::NewStuff
-@@ -163,7 +163,7 @@ if (OPENBABEL2_FOUND)
- AvogadroQtPlugins
- )
- endif (EIGEN3_FOUND AND AvogadroLibs_FOUND)
--endif (OPENBABEL2_FOUND)
-+endif (HAVE_OPENBABEL)
-
- if (LIBFACILE_FOUND)
- link_directories(${OCAMLC_DIR})
-diff --git a/src/kalzium.cpp b/src/kalzium.cpp
-index f0a3e01e..bb91fe53 100644
---- a/src/kalzium.cpp
-+++ b/src/kalzium.cpp
-@@ -37,7 +37,7 @@
- #include "eqchemview.h"
- #endif
-
--#ifdef HAVE_OPENBABEL2
-+#ifdef HAVE_OPENBABEL
- #if defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
- #include "tools/moleculeview.h"
- #include <QGLFormat>
-@@ -198,7 +198,7 @@ void Kalzium::setupActions()
- m_pOBConverterAction->setIcon(QIcon::fromTheme(QStringLiteral("edit-copy")));
- m_pOBConverterAction->setWhatsThis(i18nc("WhatsThis Help", "With this tool, you can convert files containing chemical data between various file formats."));
- connect(m_pOBConverterAction, &QAction::triggered, this, &Kalzium::slotOBConverter);
--#ifndef HAVE_OPENBABEL2
-+#ifndef HAVE_OPENBABEL
- m_pOBConverterAction->setEnabled(false);
- #endif
-
-@@ -207,7 +207,7 @@ void Kalzium::setupActions()
- m_pMoleculesviewer->setIcon(QIcon::fromTheme(QStringLiteral("kalzium_molviewer")));
- m_pMoleculesviewer->setWhatsThis(i18nc("WhatsThis Help", "This tool allows you to view and edit 3D molecular structures."));
- connect(m_pMoleculesviewer, &QAction::triggered, this, &Kalzium::slotMoleculeviewer);
--#if !defined(HAVE_OPENBABEL2) || !defined(HAVE_EIGEN) || !defined(HAVE_AVOGADRO)
-+#if !defined(HAVE_OPENBABEL) || !defined(HAVE_EIGEN) || !defined(HAVE_AVOGADRO)
- m_pMoleculesviewer->setEnabled(false);
- #endif
-
-@@ -361,7 +361,7 @@ void Kalzium::slotRS()
-
- void Kalzium::slotOBConverter()
- {
--#ifdef HAVE_OPENBABEL2
-+#ifdef HAVE_OPENBABEL
- KOpenBabel * d = new KOpenBabel(this);
- d->setAttribute(Qt::WA_DeleteOnClose);
- d->show();
-@@ -370,7 +370,7 @@ void Kalzium::slotOBConverter()
-
- MoleculeDialog *Kalzium::slotMoleculeviewer()
- {
--#if defined(HAVE_OPENBABEL2) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
-+#if defined(HAVE_OPENBABEL) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
-
- if (!QGLFormat::hasOpenGL()) {
- QMessageBox::critical(Q_NULLPTR, i18n("Kalzium Error"), i18n("This system does not support OpenGL."));
-@@ -632,7 +632,7 @@ Kalzium::~Kalzium()
-
- void Kalzium::loadMolecule(const QString &moleculeFile)
- {
--#if defined(HAVE_OPENBABEL2) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
-+#if defined(HAVE_OPENBABEL) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
- MoleculeDialog *d = slotMoleculeviewer();
- if (d) {
- d->loadMolecule(moleculeFile);
-diff --git a/src/kalziumschemetype.cpp b/src/kalziumschemetype.cpp
-index 91a5cbf0..07f7bbfa 100644
---- a/src/kalziumschemetype.cpp
-+++ b/src/kalziumschemetype.cpp
-@@ -25,6 +25,9 @@
- #ifdef HAVE_OPENBABEL2
- #include <openbabel/mol.h>
- #endif
-+#ifdef HAVE_OPENBABEL3
-+#include <openbabel/elements.h>
-+#endif
-
- #include <QBrush>
- #include <QDebug>
-@@ -39,7 +42,7 @@ KalziumSchemeTypeFactory::KalziumSchemeTypeFactory()
- m_schemes << KalziumIconicSchemeType::instance();
- m_schemes << KalziumFamilySchemeType::instance();
- m_schemes << KalziumGroupsSchemeType::instance();
-- #ifdef HAVE_OPENBABEL2
-+ #ifdef HAVE_OPENBABEL
- m_schemes << KalziumColorSchemeType::instance();
- #endif
- }
-@@ -379,7 +382,7 @@ QList<legendPair> KalziumGroupsSchemeType::legendItems() const
- return ll;
- }
-
--#ifdef HAVE_OPENBABEL2
-+#ifdef HAVE_OPENBABEL
- ///OpenBabel Color///
- KalziumColorSchemeType::KalziumColorSchemeType()
- : KalziumSchemeType()
-@@ -406,8 +409,15 @@ QBrush KalziumColorSchemeType::elementBrush(int el) const
- {
- QColor c;
-
-+#ifdef HAVE_OPENBABEL2
- std::vector<double> color = OpenBabel::etab.GetRGB(el);
- c.setRgbF(color[0], color[1], color[2]);
-+#endif
-+#ifdef HAVE_OPENBABEL3
-+ double red, green, blue;
-+ OpenBabel::OBElements::GetRGB(el, &red, &green, &blue);
-+ c.setRgbF(red, green, blue);
-+#endif
-
- return QBrush(c);
- }
-diff --git a/src/kalziumschemetype.h b/src/kalziumschemetype.h
-index c4bb4085..e1a91e10 100644
---- a/src/kalziumschemetype.h
-+++ b/src/kalziumschemetype.h
-@@ -230,7 +230,7 @@ private:
- KalziumGroupsSchemeType();
- };
-
--#ifdef HAVE_OPENBABEL2
-+#ifdef HAVE_OPENBABEL
- /**
- * The scheme for color
- *
-diff --git a/src/main.cpp b/src/main.cpp
-index 2f28079b..5caebaa9 100644
---- a/src/main.cpp
-+++ b/src/main.cpp
-@@ -142,7 +142,7 @@ int main(int argc, char **argv)
- parser.process(app);
- about.processCommandLine(&parser);
-
-- #if defined(HAVE_OPENBABEL2) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
-+ #if defined(HAVE_OPENBABEL) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
- parser.addOption(QCommandLineOption(QStringList() << QStringLiteral("m") << QStringLiteral("molecule"), i18n("Open the given molecule file"), QStringLiteral("file")));
- #endif
-
Copied: kalzium/repos/extra-x86_64/kalzium-openbabel3.patch (from rev 399371, kalzium/trunk/kalzium-openbabel3.patch)
===================================================================
--- kalzium-openbabel3.patch (rev 0)
+++ kalzium-openbabel3.patch 2020-11-05 15:00:43 UTC (rev 399372)
@@ -0,0 +1,301 @@
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index aada7a92..2a0fb61c 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -26,7 +26,12 @@ include(ECMSetupVersion)
+ find_package(Gettext REQUIRED)
+ find_package(PythonInterp REQUIRED)
+ find_package(PkgConfig)
+-find_package(OpenBabel2)
++find_package(OpenBabel3 3.1)
++if(${OpenBabel3_FOUND})
++ find_package(Threads REQUIRED)
++else()
++ find_package(OpenBabel2)
++endif()
+ find_package(AvogadroLibs)
+ find_package(Eigen3)
+ find_package(OCaml)
+@@ -37,9 +42,22 @@ check_include_files(ieeefp.h HAVE_IEEEFP_H)
+
+ # create configuration file
+ set(HAVE_FACILE ${LIBFACILE_FOUND})
++set(HAVE_OPENBABEL3 ${OpenBabel3_FOUND})
+ set(HAVE_OPENBABEL2 ${OPENBABEL2_FOUND})
++if(HAVE_OPENBABEL2 OR HAVE_OPENBABEL3)
++ set(HAVE_OPENBABEL 1)
++endif()
+ set(HAVE_EIGEN ${EIGEN3_FOUND})
+ set(HAVE_AVOGADRO ${AvogadroLibs_FOUND})
++
++if(HAVE_OPENBABEL3)
++ set(OPENBABEL_INCLUDE_DIR ${OpenBabel3_INCLUDE_DIRS})
++ set(OPENBABEL_LIBRARIES openbabel)
++elseif(HAVE_OPENBABEL2)
++ set(OPENBABEL_INCLUDE_DIR ${OPENBABEL2_INCLUDE_DIR})
++ set(OPENBABEL_LIBRARIES ${OPENBABEL2_LIBRARIES})
++endif()
++
+ configure_file(
+ ${CMAKE_CURRENT_SOURCE_DIR}/config-kalzium.h.cmake
+ ${CMAKE_CURRENT_BINARY_DIR}/config-kalzium.h
+@@ -97,7 +115,7 @@ if(MSVC)
+ add_definitions(-DUSING_DYNAMIC_LIBS)
+ endif(MSVC)
+
+-if (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
++if (HAVE_OPENBABEL AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
+ find_package(Qt5OpenGL ${QT_MIN_VERSION} REQUIRED)
+ find_package(KF5NewStuff REQUIRED)
+ # avoid compilerwarnings about redefinitions
+@@ -107,9 +125,9 @@ if (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
+ add_definitions(-DHAVE_SNPRINTF -DHAVE_STRCASECMP -DHAVE_STRNCASECMP)
+ endif (WIN32)
+ add_subdirectory(compoundviewer)
+-else (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
++else (HAVE_OPENBABEL AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
+ message(STATUS "Kalzium molecular editor disabled")
+-endif (OPENBABEL2_FOUND AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
++endif (HAVE_OPENBABEL AND AvogadroLibs_FOUND AND EIGEN3_FOUND)
+
+ add_subdirectory(doc)
+ add_subdirectory(src)
+diff --git a/compoundviewer/CMakeLists.txt b/compoundviewer/CMakeLists.txt
+index db367a7d..3fd2c42b 100644
+--- a/compoundviewer/CMakeLists.txt
++++ b/compoundviewer/CMakeLists.txt
+@@ -1,7 +1,7 @@
+ include_directories(
+ ${CMAKE_CURRENT_BINARY_DIR}/..
+ ${EIGEN3_INCLUDE_DIR}
+- ${OPENBABEL2_INCLUDE_DIR}
++ ${OPENBABEL_INCLUDE_DIR}
+ ${AvogadroLibs_INCLUDE_DIRS}
+ ${PROJECT_SOURCE_DIR}/compoundviewer
+ )
+@@ -22,7 +22,7 @@ target_link_libraries(compoundviewer
+ Qt5::OpenGL
+ Qt5::Gui
+ Qt5::Widgets
+- ${OPENBABEL2_LIBRARIES}
++ ${OPENBABEL_LIBRARIES}
+ AvogadroQtGui
+ AvogadroQtOpenGL
+ AvogadroQtPlugins
+diff --git a/compoundviewer/widgets/CMakeLists.txt b/compoundviewer/widgets/CMakeLists.txt
+index 7658056c..a1e54204 100644
+--- a/compoundviewer/widgets/CMakeLists.txt
++++ b/compoundviewer/widgets/CMakeLists.txt
+@@ -11,6 +11,6 @@ add_widget_files(kalziumui_PART_SRCS ${CMAKE_CURRENT_SOURCE_DIR}/kalziumui.widge
+
+ add_library(kalziumuiwidgets MODULE ${kalziumui_PART_SRCS})
+
+-target_link_libraries(kalziumuiwidgets ${OPENBABEL2_LIBRARIES} Qt5::Designer KF5::Core)
++target_link_libraries(kalziumuiwidgets ${OPENBABEL_LIBRARIES} Qt5::Designer KF5::Core)
+
+ install(TARGETS kalziumuiwidgets DESTINATION ${PLUGIN_INSTALL_DIR}/plugins/designer)
+diff --git a/config-kalzium.h.cmake b/config-kalzium.h.cmake
+index f834d57d..99862809 100644
+--- a/config-kalzium.h.cmake
++++ b/config-kalzium.h.cmake
+@@ -4,6 +4,12 @@
+ /* Define to 1 if we have OpenBabel2 */
+ #cmakedefine HAVE_OPENBABEL2 1
+
++/* Define to 1 if we have OpenBabel3 */
++#cmakedefine HAVE_OPENBABEL3 1
++
++/* Define to 1 if we have OpenBabel */
++#cmakedefine HAVE_OPENBABEL 1
++
+ /* Define 1 if we have Eigen */
+ #cmakedefine HAVE_EIGEN 1
+
+diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
+index 2d1e8972..eb18ddd9 100644
+--- a/src/CMakeLists.txt
++++ b/src/CMakeLists.txt
+@@ -14,10 +14,10 @@ ecm_setup_version(${RELEASE_SERVICE_VERSION} VARIABLE_PREFIX KALZIUM VERSION_HEA
+
+ ########### next target ###############
+
+-# The tools can only be built when OpenBabel2 is found.
+-# The moleculeviewer needs not only OpenBabel2 but also Eigen2 and Avogadro,
++# The tools can only be built when OpenBabel is found.
++# The moleculeviewer needs not only OpenBabel but also Eigen and Avogadro,
+ # so there is a nested if-check.
+-if (OPENBABEL2_FOUND)
++if (HAVE_OPENBABEL)
+ set(kalziumtools_SRCS
+ tools/obconverter.cpp
+ )
+@@ -25,7 +25,7 @@ if (OPENBABEL2_FOUND)
+ ki18n_wrap_ui(kalziumtools_SRCS
+ tools/obconverterwidget.ui
+ )
+- include_directories(SYSTEM ${OPENBABEL2_INCLUDE_DIR})
++ include_directories(SYSTEM ${OPENBABEL_INCLUDE_DIR})
+
+ if (EIGEN3_FOUND AND AvogadroLibs_FOUND)
+
+@@ -41,7 +41,7 @@ if (OPENBABEL2_FOUND)
+ )
+ include_directories(${EIGEN3_INCLUDE_DIR})
+ endif (EIGEN3_FOUND AND AvogadroLibs_FOUND)
+-endif (OPENBABEL2_FOUND)
++endif (HAVE_OPENBABEL)
+
+ ## Kalzium calculator files
+ set(kalziumtools_SRCS
+@@ -151,8 +151,8 @@ target_link_libraries(kalzium
+ Qt5::Svg
+ science
+ )
+-if (OPENBABEL2_FOUND)
+- target_link_libraries(kalzium ${OPENBABEL2_LIBRARIES})
++if (HAVE_OPENBABEL)
++ target_link_libraries(kalzium ${OPENBABEL_LIBRARIES})
+ if (EIGEN3_FOUND AND AvogadroLibs_FOUND)
+ target_link_libraries(kalzium
+ KF5::NewStuff
+@@ -163,7 +163,7 @@ if (OPENBABEL2_FOUND)
+ AvogadroQtPlugins
+ )
+ endif (EIGEN3_FOUND AND AvogadroLibs_FOUND)
+-endif (OPENBABEL2_FOUND)
++endif (HAVE_OPENBABEL)
+
+ if (LIBFACILE_FOUND)
+ link_directories(${OCAMLC_DIR})
+diff --git a/src/kalzium.cpp b/src/kalzium.cpp
+index f0a3e01e..bb91fe53 100644
+--- a/src/kalzium.cpp
++++ b/src/kalzium.cpp
+@@ -37,7 +37,7 @@
+ #include "eqchemview.h"
+ #endif
+
+-#ifdef HAVE_OPENBABEL2
++#ifdef HAVE_OPENBABEL
+ #if defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
+ #include "tools/moleculeview.h"
+ #include <QGLFormat>
+@@ -198,7 +198,7 @@ void Kalzium::setupActions()
+ m_pOBConverterAction->setIcon(QIcon::fromTheme(QStringLiteral("edit-copy")));
+ m_pOBConverterAction->setWhatsThis(i18nc("WhatsThis Help", "With this tool, you can convert files containing chemical data between various file formats."));
+ connect(m_pOBConverterAction, &QAction::triggered, this, &Kalzium::slotOBConverter);
+-#ifndef HAVE_OPENBABEL2
++#ifndef HAVE_OPENBABEL
+ m_pOBConverterAction->setEnabled(false);
+ #endif
+
+@@ -207,7 +207,7 @@ void Kalzium::setupActions()
+ m_pMoleculesviewer->setIcon(QIcon::fromTheme(QStringLiteral("kalzium_molviewer")));
+ m_pMoleculesviewer->setWhatsThis(i18nc("WhatsThis Help", "This tool allows you to view and edit 3D molecular structures."));
+ connect(m_pMoleculesviewer, &QAction::triggered, this, &Kalzium::slotMoleculeviewer);
+-#if !defined(HAVE_OPENBABEL2) || !defined(HAVE_EIGEN) || !defined(HAVE_AVOGADRO)
++#if !defined(HAVE_OPENBABEL) || !defined(HAVE_EIGEN) || !defined(HAVE_AVOGADRO)
+ m_pMoleculesviewer->setEnabled(false);
+ #endif
+
+@@ -361,7 +361,7 @@ void Kalzium::slotRS()
+
+ void Kalzium::slotOBConverter()
+ {
+-#ifdef HAVE_OPENBABEL2
++#ifdef HAVE_OPENBABEL
+ KOpenBabel * d = new KOpenBabel(this);
+ d->setAttribute(Qt::WA_DeleteOnClose);
+ d->show();
+@@ -370,7 +370,7 @@ void Kalzium::slotOBConverter()
+
+ MoleculeDialog *Kalzium::slotMoleculeviewer()
+ {
+-#if defined(HAVE_OPENBABEL2) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
++#if defined(HAVE_OPENBABEL) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
+
+ if (!QGLFormat::hasOpenGL()) {
+ QMessageBox::critical(Q_NULLPTR, i18n("Kalzium Error"), i18n("This system does not support OpenGL."));
+@@ -632,7 +632,7 @@ Kalzium::~Kalzium()
+
+ void Kalzium::loadMolecule(const QString &moleculeFile)
+ {
+-#if defined(HAVE_OPENBABEL2) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
++#if defined(HAVE_OPENBABEL) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
+ MoleculeDialog *d = slotMoleculeviewer();
+ if (d) {
+ d->loadMolecule(moleculeFile);
+diff --git a/src/kalziumschemetype.cpp b/src/kalziumschemetype.cpp
+index 91a5cbf0..07f7bbfa 100644
+--- a/src/kalziumschemetype.cpp
++++ b/src/kalziumschemetype.cpp
+@@ -25,6 +25,9 @@
+ #ifdef HAVE_OPENBABEL2
+ #include <openbabel/mol.h>
+ #endif
++#ifdef HAVE_OPENBABEL3
++#include <openbabel/elements.h>
++#endif
+
+ #include <QBrush>
+ #include <QDebug>
+@@ -39,7 +42,7 @@ KalziumSchemeTypeFactory::KalziumSchemeTypeFactory()
+ m_schemes << KalziumIconicSchemeType::instance();
+ m_schemes << KalziumFamilySchemeType::instance();
+ m_schemes << KalziumGroupsSchemeType::instance();
+- #ifdef HAVE_OPENBABEL2
++ #ifdef HAVE_OPENBABEL
+ m_schemes << KalziumColorSchemeType::instance();
+ #endif
+ }
+@@ -379,7 +382,7 @@ QList<legendPair> KalziumGroupsSchemeType::legendItems() const
+ return ll;
+ }
+
+-#ifdef HAVE_OPENBABEL2
++#ifdef HAVE_OPENBABEL
+ ///OpenBabel Color///
+ KalziumColorSchemeType::KalziumColorSchemeType()
+ : KalziumSchemeType()
+@@ -406,8 +409,15 @@ QBrush KalziumColorSchemeType::elementBrush(int el) const
+ {
+ QColor c;
+
++#ifdef HAVE_OPENBABEL2
+ std::vector<double> color = OpenBabel::etab.GetRGB(el);
+ c.setRgbF(color[0], color[1], color[2]);
++#endif
++#ifdef HAVE_OPENBABEL3
++ double red, green, blue;
++ OpenBabel::OBElements::GetRGB(el, &red, &green, &blue);
++ c.setRgbF(red, green, blue);
++#endif
+
+ return QBrush(c);
+ }
+diff --git a/src/kalziumschemetype.h b/src/kalziumschemetype.h
+index c4bb4085..e1a91e10 100644
+--- a/src/kalziumschemetype.h
++++ b/src/kalziumschemetype.h
+@@ -230,7 +230,7 @@ private:
+ KalziumGroupsSchemeType();
+ };
+
+-#ifdef HAVE_OPENBABEL2
++#ifdef HAVE_OPENBABEL
+ /**
+ * The scheme for color
+ *
+diff --git a/src/main.cpp b/src/main.cpp
+index 2f28079b..5caebaa9 100644
+--- a/src/main.cpp
++++ b/src/main.cpp
+@@ -142,7 +142,7 @@ int main(int argc, char **argv)
+ parser.process(app);
+ about.processCommandLine(&parser);
+
+- #if defined(HAVE_OPENBABEL2) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
++ #if defined(HAVE_OPENBABEL) && defined(HAVE_EIGEN) && defined(HAVE_AVOGADRO)
+ parser.addOption(QCommandLineOption(QStringList() << QStringLiteral("m") << QStringLiteral("molecule"), i18n("Open the given molecule file"), QStringLiteral("file")));
+ #endif
+
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