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modified: INSTALL.md modified: README.md modified: build_release_zip.py modified: compute.py new file: doc/index.html modified: dynamics.py modified: engines/c/main.c modified: engines/cpp/main.cpp modified: engines/fortran/main.f90 modified: examples/case01/input/coord.txt renamed: examples/case01/input/parameters.yaml -> examples/case01/input/input.txt modified: examples/case01/run_dynamics.py new file: examples/case02/input/bond.txt new file: examples/case02/input/connection.txt new file: examples/case02/input/coord.txt new file: examples/case02/input/input.txt new file: examples/case02/run_dynamics.py
116 lines
4.7 KiB
CMake
116 lines
4.7 KiB
CMake
# ============================================================================
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# Dynamics — 多语言引擎 CMake 构建系统
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# ============================================================================
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# 用法:
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# cmake -B build # 配置（使用默认编译器）
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# cmake --build build # 编译
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# cmake --build build --target dynamics_c # 只编译 C 引擎
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#
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# 交叉编译:
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# cmake -B build -DCMAKE_TOOLCHAIN_FILE=cmake/toolchain-linux.cmake
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# cmake -B build -DCMAKE_TOOLCHAIN_FILE=cmake/toolchain-mingw.cmake
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# cmake -B build -DCMAKE_TOOLCHAIN_FILE=cmake/toolchain-macos.cmake
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# ============================================================================
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cmake_minimum_required(VERSION 3.15)
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project(DynamicsEngines
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VERSION 1.0.0
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DESCRIPTION "Multi-language molecular dynamics simulation engines"
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LANGUAGES C CXX Fortran
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)
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# ── 全局编译选项 ──────────────────────────────
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set(CMAKE_C_STANDARD 11)
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set(CMAKE_C_STANDARD_REQUIRED ON)
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set(CMAKE_CXX_STANDARD 17)
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set(CMAKE_CXX_STANDARD_REQUIRED ON)
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# 优化等级（可被 -DCMAKE_BUILD_TYPE=Debug 覆盖）
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if(NOT CMAKE_BUILD_TYPE)
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set(CMAKE_BUILD_TYPE Release)
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endif()
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# 统一编译选项
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set(COMMON_C_FLAGS -O3 -Wall -Wextra)
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set(COMMON_CXX_FLAGS -O3 -Wall -Wextra)
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# ── 统一输出目录：所有引擎可执行文件输出到 engines/<name>/build/ ────
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# 这样 Python 的 run_engine() 可以在固定路径找到它们
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function(add_engine_target name lang src)
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if(lang STREQUAL "C")
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add_executable(${name} ${src})
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target_compile_options(${name} PRIVATE ${COMMON_C_FLAGS})
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target_link_libraries(${name} PRIVATE m)
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elseif(lang STREQUAL "CXX")
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add_executable(${name} ${src})
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target_compile_options(${name} PRIVATE ${COMMON_CXX_FLAGS})
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elseif(lang STREQUAL "Fortran")
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enable_language(Fortran OPTIONAL)
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if(NOT CMAKE_Fortran_COMPILER)
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message(STATUS "Fortran compiler not found — skipping ${name}")
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return()
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endif()
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add_executable(${name} ${src})
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endif()
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# 从源码路径推导输出目录：engines/c/main.c → engines/c/build/
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# 这样 Python 的 run_engine() 能在固定路径找到可执行文件
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string(REGEX REPLACE "/[^/]+$" "/build" _out_subdir "${src}")
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set_target_properties(${name} PROPERTIES
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RUNTIME_OUTPUT_DIRECTORY "${CMAKE_SOURCE_DIR}/${_out_subdir}"
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)
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# macOS 上禁止生成 .app 包（命令行工具不需要）
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set_target_properties(${name} PROPERTIES
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MACOSX_BUNDLE FALSE
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)
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endfunction()
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# ============================================================================
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# 引擎目标定义
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# ============================================================================
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# ── C 引擎 ────────────────────────────────────
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add_engine_target(dynamics_c C "engines/c/main.c")
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# ── C++ 引擎 ──────────────────────────────────
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add_engine_target(dynamics_cpp CXX "engines/cpp/main.cpp")
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# ── Fortran 引擎 ──────────────────────────────
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add_engine_target(dynamics_f90 Fortran "engines/fortran/main.f90")
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# ============================================================================
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# 自定义目标
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# ============================================================================
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# 编译所有引擎
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add_custom_target(all-engines
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DEPENDS dynamics_c dynamics_cpp dynamics_f90
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)
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# 显示引擎信息
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add_custom_target(info
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COMMAND ${CMAKE_COMMAND} -E echo "=== Dynamics Engines ==="
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COMMAND ${CMAKE_COMMAND} -E echo "C engine: dynamics_c"
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COMMAND ${CMAKE_COMMAND} -E echo "C++ engine: dynamics_cpp"
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COMMAND ${CMAKE_COMMAND} -E echo "Fortran engine: dynamics_f90"
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COMMAND ${CMAKE_COMMAND} -E echo ""
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COMMAND ${CMAKE_COMMAND} -E echo "Build: cmake --build ."
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COMMAND ${CMAKE_COMMAND} -E echo "Single: cmake --build . --target dynamics_c"
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)
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message(STATUS "DynamicsEngines ${PROJECT_VERSION}")
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message(STATUS " Build type: ${CMAKE_BUILD_TYPE}")
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message(STATUS " C compiler: ${CMAKE_C_COMPILER}")
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message(STATUS " C++ compiler: ${CMAKE_CXX_COMPILER}")
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if(CMAKE_Fortran_COMPILER)
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message(STATUS " Fortran compiler: ${CMAKE_Fortran_COMPILER}")
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else()
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message(STATUS " Fortran compiler: (not found, skipped)")
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endif()
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message(STATUS "")
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message(STATUS " Targets:")
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message(STATUS " cmake --build . --target dynamics_c")
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message(STATUS " cmake --build . --target dynamics_cpp")
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message(STATUS " cmake --build . --target dynamics_f90")
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message(STATUS " cmake --build . --target all-engines")
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