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cmake_minimum_required(VERSION 3.10)
function(CHECK_GEMMI_VERSION VERFILE)
string(REGEX MATCH "#define GEMMI_VERSION \"[0-9].[0-9].[0-9](.*)\"" GEMMI_VERLINE ${GEMMI_VERFILE})
string(REGEX MATCHALL "[0-9]" GEMMI_VER ${GEMMI_VERLINE})
list(LENGTH GEMMI_VER GEMMI_VER_LEN)
if (NOT ${GEMMI_VER_LEN} EQUAL 3)
message(FATAL_ERROR "Unknown gemmi version string ${GEMMI_VERLINE}")
endif ()
list(GET GEMMI_VER 0 GEMMI_MAJ)
list(GET GEMMI_VER 1 GEMMI_MIN)
list(GET GEMMI_VER 2 GEMMI_REV)
if ((NOT GEMMI_MAJ EQUAL 0) OR (NOT GEMMI_MIN EQUAL 6) OR (NOT GEMMI_REV GREATER_EQUAL 2))
message(FATAL_ERROR "Gemmi version ${GEMMI_MAJ}.${GEMMI_MIN}.${GEMMI_REV} is not compatible with MMB. Major version must be exactly 0.6 and minor version .2 or newer.")
endif()
message(STATUS "Found gemmi version ${GEMMI_MAJ}.${GEMMI_MIN}.${GEMMI_REV}")
endfunction()
project(MMB LANGUAGES CXX)
set(MMB_MAJOR_VERSION 4)
set(MMB_MINOR_VERSION 0)
set(MMB_PATCH_VERSION 0)
# set(CMAKE_CXX_STANDARD 14)
set(CMAKE_CXX_EXTENSIONS OFF)
set(CMAKE_CXX_STANDARD_REQUIRED ON)
# User configuration
option(ENABLE_NTC "Enable NtC code" ON)
option(ENABLE_LEPTON "Enable SimTK Lepton math parser. Lepton library bundled with OpenMM will be used if this option is enabled" ON)
option(BUILD_SHARED "Build shared binaries" ON)
option(BUILD_STATIC "Build static binaries" OFF)
option(BUILD_PYTHON_WRAPPER "Build Python wrapper around libMMB API" OFF)
option(ASSUME_VERSIONED_SIMBODY OFF)
set(
GEMMI_DIR
""
CACHE
STRING
"Path to where Gemmi library is installed. This needs to be set only when Gemmi is not installed system wide."
)
set(
SEQAN_DIR
""
CACHE
STRING
"Path to where SeqAn library is installed. This needs to be set only when SeqAn is not installed system wide."
)
set(
MMB_VERSION
"${MMB_MAJOR_VERSION}.${MMB_MINOR_VERSION}${MMB_PATCH_VERSION}"
)
set(
MMB_SONAME_VERSION
"${MMB_MAJOR_VERSION}.${MMB_MINOR_VERSION}"
)
### Locate dependencies ###
set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${CMAKE_SOURCE_DIR}/cmake_modules")
find_package(Simbody REQUIRED)
find_package(Molmodel REQUIRED)
find_package(OpenMM REQUIRED)
find_package(ZLIB REQUIRED)
### Setup include directories ###
include_directories(SYSTEM ${Simbody_INCLUDE_DIR})
include_directories(SYSTEM ${Molmodel_INCLUDE_DIR})
include_directories(SYSTEM ${OpenMM_INCLUDE_DIR})
include_directories(SYSTEM ${ZLIB_INCLUDE_DIRS})
# Set install directories here to be able to check gemmi version
if (UNIX)
include(GNUInstallDirs)
elseif (WIN32)
set(${CMAKE_INSTALL_LIBDIR} "lib")
set(${CMAKE_INSTALL_INCLUDEDIR} "include")
set(${CMAKE_INSTALL_BINDIR} "bin")
endif ()
if (NOT "${GEMMI_DIR}" STREQUAL "")
include_directories(SYSTEM "${GEMMI_DIR}/${CMAKE_INSTALL_INCLUDEDIR}")
link_directories(SYSTEM "${GEMMI_DIR}/${CMAKE_INSTALL_LIBDIR}")
file(READ "${GEMMI_DIR}/${CMAKE_INSTALL_INCLUDEDIR}/gemmi/version.hpp" GEMMI_VERFILE)
CHECK_GEMMI_VERSION(${GEMMI_VERFILE})
else ()
file(READ "${CMAKE_INSTALL_INCLUDEDIR}/gemmi/version.hpp" GEMMI_VERFILE)
CHECK_GEMMI_VERSION(${GEMMI_VERFILE})
endif ()
if (NOT "${SEQAN_DIR}" STREQUAL "")
include_directories(SYSTEM "${SEQAN_DIR}/include")
endif ()
include_directories("${CMAKE_CURRENT_SOURCE_DIR}/include")
set(CMAKE_INCLUDE_CURRENT_DIR TRUE)
### Setup compiler options ###
if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0.0)
add_definitions(-DUSE_MMB_CONSTEXPR)
endif ()
elseif (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")
if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 3.4)
add_definitions(-DUSE_MMB_CONSTEXPR)
endif ()
endif ()
if (WIN32)
add_definitions(-DNOMINMAX -D_USE_MATH_DEFINES -DWIN32_LEAN_AND_MEAN)
if (MSVC)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /bigobj /MP")
endif ()
elseif (UNIX)
if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU" OR
${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fvisibility=hidden -Wall -pedantic")
endif ()
endif ()
if (ENABLE_NTC)
set("MMB_NTC_ENABLED" "1")
endif ()
if (ENABLE_LEPTON)
add_definitions(-DLEPTON_ENABLED)
endif ()
if (UNIX)
include(CheckSymbolExists)
check_symbol_exists("copy_file_range" "unistd.h" COPY_FILE_RANGE_AVAIL)
check_symbol_exists("sendfile" "sys/sendfile.h" SENDFILE_AVAIL)
if (COPY_FILE_RANGE_AVAIL)
add_definitions("-DHAVE_COPY_FILE_RANGE")
endif ()
if (SENDFILE_AVAIL)
add_definitions("-DHAVE_SENDFILE")
endif ()
endif ()
# Sanity checks
if ((NOT BUILD_SHARED) AND (NOT BUILD_STATIC))
message(FATAL_ERROR "Neither shared not static build is enabled. There is nothing to build")
endif ()
if (BUILD_SHARED)
if (NOT Molmodel_LIBRARIES)
message(FATAL_ERROR "Shared build enabled but shared Molmodel libraries were not found")
endif ()
if (NOT OpenMM_LIBRARY)
message(FATAL_ERROR "Shared build enabled but shared OpenMM libraries were not found")
endif ()
endif ()
if (BUILD_STATIC)
if (NOT Molmodel_STATIC_LIBRARIES)
message(FATAL_ERROR "Static build enabled but static Molmodel libraries were not found")
endif ()
if (NOT OpenMM_STATIC_LIBRARY)
message(FATAL_ERROR "Static build enabled but static OpenMM libraries were not found")
endif ()
endif ()
if (ASSUME_VERSIONED_SIMBODY)
set(SIMBODY_VERTAG _${Simbody_VERSION})
endif ()
set(CMAKE_DEBUG_POSTFIX "_d")
set(
LIBMMB_SOURCE_FILES
src/Utils.cpp
src/BiopolymerClass.cpp
src/UnitCellParameters.cpp
src/AtomSpringContainer.cpp
src/DisplacementContainer.cpp
src/MobilizerContainer.cpp
src/MoleculeContainer.cpp
src/DensityContainer.cpp
src/BasePairContainer.cpp
src/ContactContainer.cpp
src/ConstraintContainer.cpp
src/Repel.cpp
src/MonoAtoms.cpp
src/Spiral.cpp
src/ParameterReader.cpp
src/BaseInteractionParameterReader.cpp
src/TetherForce.cpp
src/BiopolymerClassTwoTransformForces.cpp
src/WaterDroplet.cpp
src/DensityMap.cpp
src/DensityForce.cpp
src/ElectrostaticPotentialGridForce.cpp
src/MoleculeContainer.cpp
src/MMBLogger.cpp
src/PeriodicPdbAndEnergyWriter.cpp
src/CifOutput.cpp
src/ProgressWriter.cpp
)
if (ENABLE_NTC)
set(
LIBMMB_SOURCE_FILES
${LIBMMB_SOURCE_FILES}
src/NTC_PARAMETER_READER.cpp
src/NtCClassContainer.cpp
src/NtCForces.cpp
)
endif ()
set(
MMB_SOURCE_FILES
src/RNABuilder.cpp
)
if (BUILD_PYTHON_WRAPPER)
set(
PYTHON_WRAPPER_SOURCE_FILES
src/python_wrapper.cpp
)
endif ()
### Build the binaries ###
set(LIBMMB_SHARED_TARGET MMB)
set(LIBMMB_STATIC_TARGET MMB_static)
set(MMB_SHARED_TARGET MMB_EXEC)
set(MMB_STATIC_TARGET MMB_EXEC_static)
# Fixup Simbody library names in case we are building against versioned Simbody libraries
if (ASSUME_VERSIONED_SIMBODY)
foreach(SL ${Simbody_LIBRARIES})
list(APPEND SIMBODY_FIXED_LIBS ${SL}${SIMBODY_VERTAG})
list(APPEND SIMBODY_FIXED_STATIC_LIBS ${SL}${SIMBODY_VERTAG}_static)
endforeach()
else ()
set(SIMBODY_FIXED_LIBS ${Simbody_LIBRARIES})
set(SIMBODY_FIXED_STATIC_LIBS ${Simbody_STATIC_LIBRARIES})
endif ()
if (BUILD_PYTHON_WRAPPER)
set(LIBMMB_PYTHON_WRAPPER_SHARED_TARGET MMB_Python_wrapper)
set(LIBMMB_PYTHON_WRAPPER_STATIC_TARGET MMB_Python_wrapper_static)
endif ()
configure_file("${CMAKE_CURRENT_SOURCE_DIR}/include/MMB_config.h.in" "${CMAKE_CURRENT_BINARY_DIR}/MMB_config.h")
## Build libMMB
if (BUILD_SHARED)
add_library(
${LIBMMB_SHARED_TARGET} SHARED
${LIBMMB_SOURCE_FILES}
)
set_target_properties(
${LIBMMB_SHARED_TARGET}
PROPERTIES
PROJECT_LABEL "MMB (shared)"
SOVERSION ${MMB_SONAME_VERSION}
)
target_compile_definitions(${LIBMMB_SHARED_TARGET} PRIVATE -DMMB_BUILDING_SHARED_LIBRARY)
target_link_libraries(
${LIBMMB_SHARED_TARGET}
PUBLIC ${SIMBODY_FIXED_LIBS}
PUBLIC ${Molmodel_LIBRARIES}
PRIVATE ${OpenMM_LIBRARY}
PRIVATE ${ZLIB_LIBRARIES}
PRIVATE gemmi_cpp
)
if (BUILD_PYTHON_WRAPPER)
add_library(
${LIBMMB_PYTHON_WRAPPER_SHARED_TARGET}
${PYTHON_WRAPPER_SOURCE_FILES}
)
set_target_properties(
${LIBMMB_PYTHON_WRAPPER_SHARED_TARGET}
PROPERTIES
PROJECT_LABEL "libMMB Python wrapper (shared)"
SOVERSION ${MMB_SONAME_VERSION}
)
target_link_libraries(
${LIBMMB_PYTHON_WRAPPER_SHARED_TARGET}
PRIVATE ${LIBMMB_SHARED_TARGET}
)
endif ()
add_executable(
${MMB_SHARED_TARGET}
${MMB_SOURCE_FILES}
)
set_target_properties(
${MMB_SHARED_TARGET}
PROPERTIES
OUTPUT_NAME MMB
)
target_link_libraries(
${MMB_SHARED_TARGET}
PRIVATE ${LIBMMB_SHARED_TARGET}
PRIVATE ${ZLIB_LIBRARIES}
)
endif ()
if (BUILD_STATIC)
add_library(
${LIBMMB_STATIC_TARGET} STATIC
${LIBMMB_SOURCE_FILES}
)
set_target_properties(
${LIBMMB_STATIC_TARGET}
PROPERTIES
PROJECT_LABEL "MMB (static)"
)
target_compile_definitions(${LIBMMB_STATIC_TARGET} PRIVATE -DMMB_BUILDING_STATIC_LIBRARY -DSimTK_USE_STATIC_LIBRARIES)
target_link_libraries(
${LIBMMB_STATIC_TARGET}
PUBLIC ${SIMBODY_FIXED_STATIC_LIBS}
PUBLIC ${Molmodel_STATIC_LIBRARIES}
PRIVATE ${OpenMM_STATIC_LIBRARY}
PRIVATE ${ZLIB_LIBRARIES}
PRIVATE gemmi_cpp
)
if (BUILD_PYTHON_WRAPPER)
add_library(
${LIBMMB_PYTHON_WRAPPER_STATIC_TARGET}
${PYTHON_WRAPPER_SOURCE_FILES}
)
set_target_properties(
${LIBMMB_PYTHON_WRAPPER_STATIC_TARGET}
PROPERTIES
PROJECT_LABEL "libMMB Python wrapper (static)"
)
target_link_libraries(
${LIBMMB_PYTHON_WRAPPER_STATIC_TARGET}
PRIVATE ${LIBMMB_STATIC_TARGET}
)
endif ()
add_executable(
${MMB_STATIC_TARGET}
${MMB_SOURCE_FILES}
)
set_target_properties(
${MMB_STATIC_TARGET}
PROPERTIES
OUTPUT_NAME MMB_static
)
target_compile_definitions(${MMB_STATIC_TARGET} PRIVATE -DMMB_USE_STATIC_LIBRARY -DSimTK_USE_STATIC_LIBRARIES)
target_link_libraries(
${MMB_STATIC_TARGET}
PRIVATE ${LIBMMB_STATIC_TARGET}
)
endif()
### Install the project ###
## Install libMMB
file(GLOB MMB_HEADERS include/*.h */include/*.h)
install(FILES ${MMB_HEADERS} DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/MMB")
install(FILES "${CMAKE_CURRENT_BINARY_DIR}/MMB_config.h" DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/MMB")
if (BUILD_SHARED)
install(
TARGETS ${LIBMMB_SHARED_TARGET} EXPORT MmbTargets
LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
)
endif ()
if (BUILD_STATIC)
install(
TARGETS ${LIBMMB_STATIC_TARGET} EXPORT MmbTargets
ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
)
endif ()
install(
FILES ${PROJECT_SOURCE_DIR}/include/resources/parameters.csv
DESTINATION ${CMAKE_INSTALL_PREFIX}/share/MMB
)
## Install MMB executable
if (BUILD_SHARED)
install(
TARGETS ${MMB_SHARED_TARGET}
RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
)
endif ()
if (BUILD_STATIC)
install(
TARGETS ${MMB_STATIC_TARGET}
RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
)
endif ()
if (WIN32)
set(MMB_CMAKE_DIR cmake)
else ()
set(MMB_CMAKE_DIR ${CMAKE_INSTALL_LIBDIR}/cmake/mmb/)
endif ()
include(CMakePackageConfigHelpers)
write_basic_package_version_file(
${CMAKE_CURRENT_BINARY_DIR}/cmake/MmbConfigVersion.cmake
VERSION "${MMB_SONAME_VERSION}"
COMPATIBILITY SameMajorVersion
)
install(
FILES ${CMAKE_CURRENT_BINARY_DIR}/cmake/MmbConfigVersion.cmake
DESTINATION ${MMB_CMAKE_DIR}
)
install(EXPORT MmbTargets DESTINATION "${MMB_CMAKE_DIR}")
configure_file(
${CMAKE_SOURCE_DIR}/cmake/pkgconfig/mmb.pc.in
${CMAKE_CURRENT_BINARY_DIR}/cmake/pkgconfig/mmb.pc @ONLY
)
install(
FILES ${CMAKE_CURRENT_BINARY_DIR}/cmake/pkgconfig/mmb.pc
DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig/
)
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