Fix unit test

unidock/CMakeLists.txt

@@ -41,6 +41,15 @@ add_compile_definitions(VERSION="v${PROJECT_VERSION}")
 find_package(OpenMP REQUIRED) # OpenMP only required in main.cpp
 find_package(Boost 1.72 REQUIRED
 	COMPONENTS system thread serialization filesystem program_options timer)
+Include(FetchContent)
+
+	FetchContent_Declare(
+	  Catch2
+	  GIT_REPOSITORY https://github.com/catchorg/Catch2.git
+	  GIT_TAG        v3.4.0 # or a later release
+	)
+
+	FetchContent_MakeAvailable(Catch2)
 include_directories(${Boost_INCLUDE_DIRS})
 include_directories(src/lib src/cuda)
 add_executable(${VINA_BIN_NAME} src/main/main.cpp)
@@ -55,12 +64,13 @@ 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)
 	# src/lib/monte_carlo
 # set(CMAKE_CURRENT_SOURCE_DIR ${CMAKE_SOURCE_DIR}/src/cuda)
-include_directories(${CMAKE_SOURCE_DIR}/unitest)
-file(GLOB_RECURSE TEST_SOURCES "${CMAKE_SOURCE_DIR}/unitest/*.cpp")
+include_directories(${CMAKE_SOURCE_DIR}/unittest)
+file(GLOB_RECURSE TEST_SOURCES ${CMAKE_SOURCE_DIR}/unittest/*.cpp ${CMAKE_SOURCE_DIR}/unittest/*.hpp)
 add_executable(unit_tests ${TEST_SOURCES})
 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)
+target_link_libraries(unit_tests lib )
+target_link_libraries(unit_tests Catch2::Catch2WithMain)
 
 add_library(cuda OBJECT src/lib/monte_carlo.h src/cuda/monte_carlo.cu src/cuda/precalculate.cu)
 target_link_libraries(${VINA_BIN_NAME} cuda lib)

unidock/src/lib/parse_pdbqt.cpp

@@ -157,9 +157,7 @@ struct movable_atom : public atom {
     }
 };
 
-struct rigid {
-    atomv atoms;
-};
+
 
 typedef std::vector<movable_atom> mav;
 

unidock/src/lib/parse_pdbqt.h

@@ -26,7 +26,9 @@
 #include <string>
 #include "model.h"
 #include <set>
-
+struct rigid {
+    atomv atoms;
+};
 model parse_receptor_pdbqt(const std::string &rigid = std::string(),
                            const std::string &flex = std::string(),
                            atom_type::t atype = atom_type::XS);  // can throw struct_parse_error
@@ -47,4 +49,6 @@ 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
+void parse_pdbqt_rigid(const path& name, rigid& r);
+
 #endif

unidock/src/main/main.cpp

@@ -177,7 +177,7 @@ int predict_peak_memory(int batch_size, int exhaustiveness, int all_atom2_number
     // states
     gpu_memory
         += (int64_t)(1) * batch_size * exhaustiveness * 64;  // sizeof(curandStatePhilox4_32_10_t)
-
+        
     return gpu_memory / (1024 * 1024);
 }
 

unidock/unittest/ParseTests/parse_pdqt_test.cpp

@@ -1,18 +1,13 @@
-#include "../catch_amalgamated.hpp"
+#include <catch2/catch_test_macros.hpp>
 #include "parse_pdbqt.h"
 #include "atom.h"
-// #include "parse_pdbqt.cpp"
+
 
 TEST_CASE("parse pdbqt rigid", "[parse_pdbqt_rigid]") {
-    // 假设你有一个有效的PDBQT文件路径
+    // Test pdbqt atom number
     std::string valid_pdbqt_receptor_path = "../unitest/ParseTests/def.pdbqt";
     rigid r;
     REQUIRE_NOTHROW(parse_pdbqt_rigid(valid_pdbqt_receptor_path, r));
-    REQUIRE(r.atoms.size() == 1613); // 假设你的atom解析函数会添加到atoms向量
-    // // 测试正常情况
-    // // REQUIRE_NOTHROW(parse_receptor_pdbqt(valid_pdbqt_receptor_path));
-    // // atom_type::t atype;
-    // // pdbqt_initializer tmp(atype);
-    // model m = parse_receptor_pdbqt(valid_pdbqt_receptor_path);
-    // std::cout <<"aaaaaaaaaa"<<m.num_atoms() <<std::endl; 
+    REQUIRE(r.atoms.size() == 1613);
+
 }