Date: Thursday, August 13, 2020 @ 15:12:57 Author: arojas Revision: 393653
archrelease: copy trunk to testing-x86_64 Added: kalzium/repos/testing-x86_64/ kalzium/repos/testing-x86_64/PKGBUILD (from rev 393652, kalzium/trunk/PKGBUILD) kalzium/repos/testing-x86_64/kalzium-openbabel3.patch (from rev 393652, kalzium/trunk/kalzium-openbabel3.patch) --------------------------+ PKGBUILD | 34 +++++ kalzium-openbabel3.patch | 301 +++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 335 insertions(+) Copied: kalzium/repos/testing-x86_64/PKGBUILD (from rev 393652, kalzium/trunk/PKGBUILD) =================================================================== --- testing-x86_64/PKGBUILD (rev 0) +++ testing-x86_64/PKGBUILD 2020-08-13 15:12:57 UTC (rev 393653) @@ -0,0 +1,34 @@ +# Maintainer: Antonio Rojas <aro...@archlinux.org> +# Maintainer: Felix Yan <felixonm...@archlinux.org> + +pkgname=kalzium +pkgver=20.08.0 +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=('e9b402ea91ac87a19cef6e686bfb8507f6afac0d19c5dc7de777475d5db1b06f' + 'SKIP' + '742734255681bcd57569f16d58deb3f2bb38b353352fa77d6e65772846334a9c') +validpgpkeys=(CA262C6C83DE4D2FB28A332A3A6A4DB839EAA6D7 # Albert Astals Cid <aa...@kde.org> + F23275E4BF10AFC1DF6914A6DBD2CE893E2D1C87) # Christoph Feck <cf...@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="$pkgdir" cmake --install build +} Copied: kalzium/repos/testing-x86_64/kalzium-openbabel3.patch (from rev 393652, kalzium/trunk/kalzium-openbabel3.patch) =================================================================== --- testing-x86_64/kalzium-openbabel3.patch (rev 0) +++ testing-x86_64/kalzium-openbabel3.patch 2020-08-13 15:12:57 UTC (rev 393653) @@ -0,0 +1,301 @@ +diff --git a/CMakeLists.txt b/CMakeLists.txt +index aada7a92..2a0fb61c 100644 +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -26,7 +26,12 @@ include(ECMSetupVersion) + find_package(Gettext REQUIRED) + find_package(PythonInterp REQUIRED) + find_package(PkgConfig) +-find_package(OpenBabel2) ++find_package(OpenBabel3 3.1) ++if(${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 +