diff --git a/.azure-pipelines/linux_build.yml b/.azure-pipelines/linux_build.yml index 45a9290ab..901ffc994 100644 --- a/.azure-pipelines/linux_build.yml +++ b/.azure-pipelines/linux_build.yml @@ -22,7 +22,7 @@ steps: -DRDK_BUILD_PYTHON_WRAPPERS=ON \ -DRDK_USE_BOOST_REGEX=ON \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ - -DRDK_OPTIMIZE_NATIVE=ON \ + -DRDK_OPTIMIZE_POPCNT=ON \ -DRDK_BUILD_TEST_GZIP=ON \ -DRDK_BUILD_FREESASA_SUPPORT=ON \ -DRDK_BUILD_AVALON_SUPPORT=ON \ diff --git a/.azure-pipelines/linux_build_java.yml b/.azure-pipelines/linux_build_java.yml index 2cf39a594..64064f936 100644 --- a/.azure-pipelines/linux_build_java.yml +++ b/.azure-pipelines/linux_build_java.yml @@ -23,7 +23,7 @@ steps: -DRDK_BUILD_PYTHON_WRAPPERS=OFF \ -DRDK_USE_BOOST_REGEX=OFF \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ - -DRDK_OPTIMIZE_NATIVE=ON \ + -DRDK_OPTIMIZE_POPCNT=ON \ -DRDK_BUILD_TEST_GZIP=OFF \ -DRDK_BUILD_FREESASA_SUPPORT=ON \ -DRDK_BUILD_AVALON_SUPPORT=ON \ diff --git a/.azure-pipelines/mac_build.yml b/.azure-pipelines/mac_build.yml index e6af3f686..63fe3d0b7 100644 --- a/.azure-pipelines/mac_build.yml +++ b/.azure-pipelines/mac_build.yml @@ -36,7 +36,7 @@ steps: -DRDK_BUILD_PYTHON_WRAPPERS=ON \ -DRDK_USE_BOOST_REGEX=ON \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ - -DRDK_OPTIMIZE_NATIVE=ON \ + -DRDK_OPTIMIZE_POPCNT=ON \ -DRDK_BUILD_TEST_GZIP=ON \ -DRDK_BUILD_FREESASA_SUPPORT=ON \ -DRDK_BUILD_AVALON_SUPPORT=ON \ diff --git a/.azure-pipelines/mac_build_java.yml b/.azure-pipelines/mac_build_java.yml index 58437f04d..b46d320e4 100644 --- a/.azure-pipelines/mac_build_java.yml +++ b/.azure-pipelines/mac_build_java.yml @@ -36,7 +36,7 @@ steps: -DRDK_BUILD_PYTHON_WRAPPERS=OFF \ -DRDK_USE_BOOST_REGEX=OFF \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ - -DRDK_OPTIMIZE_NATIVE=ON \ + -DRDK_OPTIMIZE_POPCNT=ON \ -DRDK_BUILD_TEST_GZIP=OFF \ -DRDK_BUILD_FREESASA_SUPPORT=ON \ -DRDK_BUILD_AVALON_SUPPORT=ON \ diff --git a/.azure-pipelines/vs_build.yml b/.azure-pipelines/vs_build.yml index d2b154d1b..4aec23472 100644 --- a/.azure-pipelines/vs_build.yml +++ b/.azure-pipelines/vs_build.yml @@ -22,7 +22,7 @@ steps: -DRDK_BUILD_PYTHON_WRAPPERS=ON ^ -DRDK_USE_BOOST_REGEX=ON ^ -DRDK_BUILD_COORDGEN_SUPPORT=ON ^ - -DRDK_OPTIMIZE_NATIVE=ON ^ + -DRDK_OPTIMIZE_POPCNT=ON ^ -DRDK_BUILD_TEST_GZIP=ON ^ -DRDK_BUILD_FREESASA_SUPPORT=OFF ^ -DRDK_BUILD_AVALON_SUPPORT=ON ^ diff --git a/.azure-pipelines/vs_build_dll.yml b/.azure-pipelines/vs_build_dll.yml index 63e649642..f58ed0236 100644 --- a/.azure-pipelines/vs_build_dll.yml +++ b/.azure-pipelines/vs_build_dll.yml @@ -22,7 +22,7 @@ steps: -DRDK_BUILD_CPP_TESTS=ON ^ -DRDK_USE_BOOST_REGEX=ON ^ -DRDK_BUILD_COORDGEN_SUPPORT=ON ^ - -DRDK_OPTIMIZE_NATIVE=ON ^ + -DRDK_OPTIMIZE_POPCNT=ON ^ -DRDK_BUILD_TEST_GZIP=ON ^ -DRDK_BUILD_FREESASA_SUPPORT=OFF ^ -DRDK_BUILD_AVALON_SUPPORT=ON ^ diff --git a/CMakeLists.txt b/CMakeLists.txt index c32496337..a0e804758 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -45,7 +45,7 @@ option(RDK_USE_FLEXBISON "use flex/bison, if available, to build the SMILES/SMAR option(RDK_TEST_COVERAGE "Use G(L)COV to compute test coverage" OFF) option(RDK_USE_BOOST_SERIALIZATION "Use the boost serialization library if available" ON) option(RDK_BUILD_TEST_GZIP "Build the gzip'd stream test" OFF) -option(RDK_OPTIMIZE_NATIVE "Use native features while compiling." ON) +option(RDK_OPTIMIZE_POPCNT "Use SSE4.2 popcount instruction while compiling." ON) option(RDK_USE_STRICT_ROTOR_DEFINITION "Use the most strict rotatable bond definition" ON) option(RDK_BUILD_DESCRIPTORS3D "Build the 3D descriptors calculators, requires Eigen3 to be installed" ON) option(RDK_BUILD_FREESASA_SUPPORT "build the rdkit freesasa wrapper" OFF ) @@ -58,7 +58,7 @@ option(RDK_USE_BOOST_REGEX "use boost::regex instead of std::regex (needed for s option(RDK_USE_BOOST_IOSTREAMS "use boost::iostreams" ON) option(RDK_BUILD_MINIMAL_LIB "build the minimal RDKit wrapper (for the JS bindings)" OFF) if(NOT MSVC) - if(RDK_OPTIMIZE_NATIVE) + if(RDK_OPTIMIZE_POPCNT) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -mpopcnt") endif() endif() diff --git a/Code/DataStructs/CMakeLists.txt b/Code/DataStructs/CMakeLists.txt index f03156199..741c82cf2 100644 --- a/Code/DataStructs/CMakeLists.txt +++ b/Code/DataStructs/CMakeLists.txt @@ -1,4 +1,4 @@ -if(RDK_OPTIMIZE_NATIVE) +if(RDK_OPTIMIZE_POPCNT) ADD_DEFINITIONS("-DUSE_BUILTIN_POPCOUNT") endif() @@ -37,4 +37,4 @@ rdkit_test(testMultiFPB testMultiFPB.cpp if(RDK_BUILD_PYTHON_WRAPPERS) add_subdirectory(Wrap) -endif() \ No newline at end of file +endif() diff --git a/Code/MinimalLib/docker/Dockerfile b/Code/MinimalLib/docker/Dockerfile index c22834aec..bbe77637b 100644 --- a/Code/MinimalLib/docker/Dockerfile +++ b/Code/MinimalLib/docker/Dockerfile @@ -47,7 +47,7 @@ RUN echo "source /opt/emsdk/emsdk_env.sh" >> ~/.bashrc SHELL ["/bin/bash", "-c", "-l"] RUN emconfigure cmake -DBoost_INCLUDE_DIR=/opt/boost/include -DRDK_BUILD_MINIMAL_LIB=ON \ -DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_BUILD_CPP_TESTS=OFF -DRDK_BUILD_INCHI_SUPPORT=ON \ - -DRDK_USE_BOOST_SERIALIZATION=OFF -DRDK_OPTIMIZE_NATIVE=OFF -DRDK_BUILD_THREADSAFE_SSS=OFF \ + -DRDK_USE_BOOST_SERIALIZATION=OFF -DRDK_OPTIMIZE_POPCNT=OFF -DRDK_BUILD_THREADSAFE_SSS=OFF \ -DRDK_BUILD_DESCRIPTORS3D=OFF -DRDK_TEST_MULTITHREADED=OFF -DRDK_BUILD_COORDGEN_SUPPORT=OFF \ -DRDK_BUILD_SLN_SUPPORT=OFF -DRDK_USE_BOOST_IOSTREAMS=OFF -DCMAKE_CXX_FLAGS="-s DISABLE_EXCEPTION_CATCHING=0" \ -DCMAKE_C_FLAGS="-DCOMPILE_ANSI_ONLY" .. diff --git a/Code/PgSQL/rdkit/CMakeLists.txt b/Code/PgSQL/rdkit/CMakeLists.txt index ee78d4f7c..c0c870c7b 100644 --- a/Code/PgSQL/rdkit/CMakeLists.txt +++ b/Code/PgSQL/rdkit/CMakeLists.txt @@ -10,9 +10,9 @@ endif(APPLE) find_package(PostgreSQL REQUIRED) -if(RDK_OPTIMIZE_NATIVE) +if(RDK_OPTIMIZE_POPCNT) add_definitions(-DUSE_BUILTIN_POPCOUNT) -endif(RDK_OPTIMIZE_NATIVE) +endif(RDK_OPTIMIZE_POPCNT) set(EXTENSION rdkit) if(NOT DEFINED Boost_INCLUDE_DIRS) diff --git a/Code/RDGeneral/RDConfig.h.cmake b/Code/RDGeneral/RDConfig.h.cmake index 123e043bb..5fc8beb1f 100644 --- a/Code/RDGeneral/RDConfig.h.cmake +++ b/Code/RDGeneral/RDConfig.h.cmake @@ -12,8 +12,8 @@ #cmakedefine RDK_USE_BOOST_SERIALIZATION #cmakedefine RDK_USE_BOOST_IOSTREAMS -#cmakedefine RDK_OPTIMIZE_NATIVE -#ifdef RDK_OPTIMIZE_NATIVE +#cmakedefine RDK_OPTIMIZE_POPCNT +#ifdef RDK_OPTIMIZE_POPCNT #define USE_BUILTIN_POPCOUNT #endif