Test: Add unit tests for the project

dptech-corp · Feb 19, 2024 · 4003840 · 4003840
1 parent 9ad06c4
commit 4003840
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Showing 6 changed files with 15,453 additions and 4 deletions.
diff --git a/unidock/CMakeLists.txt b/unidock/CMakeLists.txt
@@ -41,17 +41,29 @@ find_package(OpenMP REQUIRED) # OpenMP only required in main.cpp
 find_package(Boost 1.72 REQUIRED
 	COMPONENTS system thread serialization filesystem program_options timer)
 include_directories(${Boost_INCLUDE_DIRS})
-include_directories(src/lib src/cuda)
+include_directories(src/lib src/cuda )
 add_executable(${VINA_BIN_NAME} src/main/main.cpp)
 add_executable(split src/split/split.cpp)
 
+# add_executable(unitest unitest/test.cpp  unitest/catch_amalgamated.cpp)
+# target_include_directories(unitest PUBLIC unitest)
+include_directories(${CMAKE_SOURCE_DIR}/unitest)
+file(GLOB_RECURSE TEST_SOURCES "${CMAKE_SOURCE_DIR}/unitest/*.cpp")
+add_executable(unit_tests ${TEST_SOURCES})
+
+
+
 target_link_libraries(${VINA_BIN_NAME} Boost::system Boost::thread Boost::serialization Boost::filesystem Boost::program_options Boost::timer)
 target_link_libraries(split Boost::system Boost::thread Boost::serialization Boost::filesystem Boost::program_options Boost::timer)
 target_link_libraries(${VINA_BIN_NAME} OpenMP::OpenMP_CXX)
 
 # set(CMAKE_CURRENT_SOURCE_DIR ${CMAKE_SOURCE_DIR}/src/lib)
 add_library(lib OBJECT
 	src/lib/ad4cache.cpp src/lib/cache.cpp src/lib/non_cache.cpp src/lib/conf_independent.cpp src/lib/coords.cpp src/lib/grid.cpp src/lib/szv_grid.cpp src/lib/model.cpp src/lib/mutate.cpp src/lib/parallel_mc.cpp src/lib/parse_pdbqt.cpp src/lib/quasi_newton.cpp src/lib/quaternion.cpp src/lib/random.cpp src/lib/utils.cpp src/lib/vina.cpp src/lib/precalculate.h)
+
+target_link_libraries(unit_tests Boost::system Boost::thread Boost::serialization Boost::filesystem Boost::program_options Boost::timer)
+target_link_libraries(unit_tests OpenMP::OpenMP_CXX)
+target_link_libraries(unit_tests lib)
 	# src/lib/monte_carlo
 # set(CMAKE_CURRENT_SOURCE_DIR ${CMAKE_SOURCE_DIR}/src/cuda)
 add_library(cuda OBJECT src/cuda/monte_carlo.cu src/cuda/precalculate.cu)

diff --git a/unidock/src/lib/parse_pdbqt.cpp b/unidock/src/lib/parse_pdbqt.cpp
@@ -157,9 +157,9 @@ struct movable_atom : public atom {
     }
 };
 
-struct rigid {
-    atomv atoms;
-};
+// struct rigid {
+//     atomv atoms;
+// };
 
 typedef std::vector<movable_atom> mav;
 

diff --git a/unidock/src/lib/parse_pdbqt.h b/unidock/src/lib/parse_pdbqt.h
@@ -47,4 +47,8 @@ model parse_ligand_pdbqt_from_string(const std::string &string_name,
                                      atom_type::t atype);  // can exit with code EXIT_FAILURE
 model parse_ligand_pdbqt_from_string_no_failure(
     const std::string &string_name, atom_type::t atype);  // can return empty model as failure
+struct rigid {
+    atomv atoms;
+};
+void parse_pdbqt_rigid(const path& name, rigid& r);
 #endif