feat/Added CMakeLists.txt file to the project

CMakeLists.txt

@@ -0,0 +1,121 @@
+cmake_minimum_required(VERSION 3.18)
+set (CMAKE_CXX_STANDARD 11)
+project(AutoDock-GPU CXX)
+
+find_package(Git REQUIRED)
+if(OVERLAP)
+  if(APPLE)
+    set(CMAKE_C_COMPILER clang)
+    set(CMAKE_CXX_COMPILER clang++)
+    if(CMAKE_C_COMPILER_ID MATCHES "Clang\$")
+      set(OpenMP_C_FLAGS "-Xpreprocessor -fopenmp")
+      set(OpenMP_C_LIB_NAMES "omp")
+      set(OpenMP_omp_LIBRARY omp)
+    endif()
+    if(CMAKE_CXX_COMPILER_ID MATCHES "Clang\$")
+      set(OpenMP_CXX_FLAGS "-Xpreprocessor -fopenmp")
+      set(OpenMP_CXX_LIB_NAMES "omp")
+      set(OpenMP_omp_LIBRARY omp)
+    endif()
+  endif(APPLE)
+  find_package(OpenMP REQUIRED)
+endif()
+
+execute_process(COMMAND ${GIT_EXECUTABLE} describe --abbrev=40 --dirty --tags --always
+    OUTPUT_VARIABLE GIT_REPO_VERSION
+    OUTPUT_STRIP_TRAILING_WHITESPACE)
+if(${GIT_REPO_VERSION} STREQUAL "")
+  file(READ BASE_VERSION GIT_REPO_VERSION)
+  set(GIT_REPO_VERSION "${GIT_REPO_VERSION}-release")
+endif()
+add_definitions(-DVERSION="${GIT_REPO_VERSION}")
+message(STATUS "AutoDock-GPU Version ${GIT_REPO_VERSION}")
+
+option(BUILD_OPENCL "Build AutoDock-GPU with OpenCL backend" ON)
+option(BUILD_CUDA "Build AutoDock-GPU with CUDA backend" OFF)
+
+include_directories(
+  host/inc
+  common)
+
+file(GLOB ADGPU_SRC host/src/*.cpp)
+
+if(BUILD_CUDA)
+  message(STATUS "Building with CUDA")
+  enable_language(CUDA)
+  include_directories(cuda)
+  include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
+  file(CREATE_LINK host/inc/performdocking.h.Cuda host/inc/performdocking.h COPY_ON_ERROR)
+  file(CREATE_LINK host/src/performdocking.cpp.Cuda host/src/performdocking.cpp COPY_ON_ERROR)
+  list(APPEND ADGPU_SRC "cuda/kernels.cu" "host/src/performdocking.cpp")
+elseif(BUILD_OPENCL)
+  message(STATUS "Building with OpenCL")
+  if(NUMWI EQUAL 1)
+    add_definitions(-DN1WI)
+  elseif(NUMWI EQUAL 2)
+    add_definitions(-DN2WI)
+  elseif(NUMWI EQUAL 4)
+    add_definitions(-DN4WI)
+  elseif(NUMWI EQUAL 8)
+    add_definitions(-DN8WI)
+  elseif(NUMWI EQUAL 16)
+    add_definitions(-DN16WI)
+  elseif(NUMWI EQUAL 32)
+    add_definitions(-DN32WI)
+  elseif(NUMWI EQUAL 64)
+    add_definitions(-DN64WI)
+  elseif(NUMWI EQUAL 128)
+    add_definitions(-DN128WI)
+  elseif(NUMWI EQUAL 256)
+    add_definitions(-DN256WI)
+  else()
+    add_definitions(-DN64WI)
+  endif()
+  find_package(OpenCL REQUIRED)
+  add_definitions(-DCL_TARGET_OPENCL_VERSION=220)
+  add_definitions(-DGPU_DEVICE)
+  add_definitions(-DK1=gpu_calc_initpop -DK2=gpu_sum_evals -DK3=perform_LS -DK4=gpu_gen_and_eval_newpops -DK5=gradient_minSD -DK6=gradient_minFire -DK7=gradient_minAD)
+  add_definitions(-DKRNL_SOURCE=./device/calcenergy.cl -DKRNL_DIRECTORY=./device -DKCMN_DIRECTORY=./common)
+  file(GLOB ADGPU_SRC_OPENCL device/*.cl)
+  file(GLOB ADGPU_SRC_OPENCL_CPP wrapcl/src/*.cpp)
+  include_directories(${OpenCL_INCLUDE_DIRS} "device" "wrapcl/inc")
+  link_directories(${OpenCL_LIBRARY})
+  file(CREATE_LINK host/inc/performdocking.h.OpenCL host/inc/performdocking.h COPY_ON_ERROR)
+  file(CREATE_LINK host/src/performdocking.cpp.OpenCL host/src/performdocking.cpp COPY_ON_ERROR)
+  list(APPEND ADGPU_SRC ${ADGPU_SRC_OPENCL} ${ADGPU_SRC_OPENCL_CPP} "host/src/performdocking.cpp")
+else()
+  message(FATAL_ERROR "Please specify -DBUILD_OPENCL or -DBUILD_CUDA option when invoking CMake")
+endif()
+
+add_executable(adgpu ${ADGPU_SRC})
+
+if(OVERLAP)
+  add_definitions(-DUSE_PIPELINE)
+  target_link_libraries(adgpu OpenMP::OpenMP_CXX)
+endif()
+
+if(BUILD_CUDA)
+  set_property(TARGET adgpu PROPERTY CUDA_STANDARD 17)
+elseif(BUILD_OPENCL)
+  target_link_libraries(adgpu
+    ${OpenCL_LIBRARY}
+    OpenCL::OpenCL)
+  add_custom_target(
+    stringify
+    COMMAND ${CMAKE_CURRENT_SOURCE_DIR}/stringify_ocl_krnls.sh
+    WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+  add_dependencies(adgpu stringify)
+endif()
+
+include(CTest)
+add_test(NAME test_ligand COMMAND
+  ${CMAKE_CURRENT_BINARY_DIR}/adgpu
+    -ffile ./input/3ce3/derived/3ce3_protein.maps.fld
+    -lfile ./input/3ce3/derived/3ce3_ligand.pdbqt
+    -nrun 100
+    -ngen 27000
+    -psize 150
+    -resnam test
+    -gfpop 0
+    -lsmet sw
+  WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})