diff --git a/.gitignore b/.gitignore index 7d0b8c3..fd57df9 100644 --- a/.gitignore +++ b/.gitignore @@ -1,8 +1,5 @@ # Builds build/ -Debug/ -Testing/ -compile_commands.json # Google Tests tests/lib/ @@ -10,7 +7,3 @@ tests/lib/ # Jet Brains .idea/ cmake-build-debug/ - -# Cache dir -.cache - diff --git a/CMakeLists.txt b/CMakeLists.txt index fb27a81..36cd7d8 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,63 +1,23 @@ cmake_minimum_required(VERSION 3.9) -set(NAME "cudaCAC") -project(${NAME} LANGUAGES CUDA CXX) - -enable_testing() -set(CMAKE_EXPORT_COMPILE_COMMANDS ON) - -# Default settings -add_compile_options(-Wall -Wextra -Wpedantic) - -add_compile_options($<$:-Wno-pedantic>) - -# Add pedantic just for +project(MyProject) set(CMAKE_CXX_STANDARD 17) -# Cuda Settings -set(CMAKE_CUDA_ARCHITECTURES 61) -set(CUDA_SEPARABLE_COMPILATION ON) -# Cuda settings to get correct compile_commands.json -set(CMAKE_CUDA_USE_RESPONSE_FILE_FOR_INCLUDES 0) -set(CMAKE_CUDA_USE_RESPONSE_FILE_FOR_LIBRARIES 0) -set(CMAKE_CUDA_USE_RESPONSE_FILE_FOR_OBJECTS 0) +set(SOURCE_FILES main.cpp) +add_executable(${CMAKE_PROJECT_NAME}_run ${SOURCE_FILES}) -# Add Vec3 as a dependency -include(FetchContent) -FetchContent_Declare(Vec3 - GIT_REPOSITORY https://www.alexselimov.com/git/aselimov/Vec3.git -) - -FetchContent_GetProperties(Vec3) -if(NOT Vec3_POPULATED) - FetchContent_MakeAvailable(Vec3) - include_directories(${Vec3_SOURCE_DIR}) -endif() - -include_directories(/usr/local/cuda-12.8/include) include_directories(src) -include_directories(kernels) add_subdirectory(src) -add_subdirectory(kernels) add_subdirectory(tests) -add_executable(${NAME} main.cpp) -install(DIRECTORY src/ DESTINATION src/) - -target_link_libraries( - ${NAME} - PRIVATE - ${NAME}_lib - ${NAME}_cuda_lib - ${CUDA_LIBRARIES} -) +target_link_libraries(${CMAKE_PROJECT_NAME}_run ${CMAKE_PROJECT_NAME}_lib) # Doxygen Build -option(BUILD_DOC "Build Documentation" OFF) +option(BUILD_DOC "Build Documentation" ON) find_package(Doxygen) -if(DOXYGEN_FOUND AND BUILD_DOC) +if(DOXYGEN_FOUND) set(BUILD_DOC_DIR ${CMAKE_SOURCE_DIR}/build/docs) if(NOT EXISTS ${BUILD_DOC_DIR}) file(MAKE_DIRECTORY ${BUILD_DOC_DIR}) @@ -73,6 +33,6 @@ if(DOXYGEN_FOUND AND BUILD_DOC) WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} COMMENT "Generating API documentation with Doxygen" VERBATIM) -else(DOXYGEN_FOUND AND BUILD_DOC) +else(DOXYGEN_FOUND) message("Doxygen needs to be installed to generate the documentation.") -endif(DOXYGEN_FOUND AND BUILD_DOC) +endif(DOXYGEN_FOUND) \ No newline at end of file diff --git a/README.md b/README.md index 9236f1b..816511c 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,75 @@ following components: - Directory Structure - Make Build (CMake) -- CUDA integration - Unit Test Framework (Google Test) - API Documentation (Doxygen) +Feel free to fork this repository and tailor it to suit you. + +## Procedure +1. Download Bash script to create new C++ projects + ```bash + curl -O https://raw.githubusercontent.com/TimothyHelton/cpp_project_template/master/new_cpp_project.sh + chmod u+x new_cpp_project.sh + ``` +1. Create new C++ project + ```bash + ./new_cpp_project.sh NewProjectName + ``` +1. In the project top level **CMakeLists.txt**: + 1. Line 2: Change the variable **MyProject** to the name of your project. + ```cmake + project(NewProject) + ``` + - This variable will be used in a couple of different places. + - MyProject_run: will be the main executable name + - MyProject_lib: will be the project library name + 1. Line 4: Set the version of C++ to use. For example, let's set up the + NewProject to use C++ 11. + ```cmake + set(CMAKE_CXX_STANDARD 11) + ``` +1. Update project name and description in the `Doxyfile` located in the `docs` +directory. + 1. Update line `PROJECT_NAME` + 1. This name will appear on each documentation page. + 1. Update line `PROJECT_NUMBER` + 1. This is the version number of your project. + 1. Update line `PROJECT_BRIEF` + 1. Any text entered here will also appear on each documentation page. + Try not to make this one too long. +1. Reload the top CMake file. + +## CLION IDE Specific Instructions +I started using an IDE from [JET Brains](https://www.jetbrains.com/) tailored +for Python called [PyCharm](https://www.jetbrains.com/pycharm/) and thought +it helped me write better code. +I'd been wanting to learn C++ and decided to give JET Brains C/C++ IDE called +[CLion](https://www.jetbrains.com/clion/) a try. +The code completion, interactive suggestions, debugger, introspection tools, +and built-in test execution are very handy. +There are a couple extra details to set when using this IDE. + +1. The IDE allows you to mark directories with their desired purpose. +To mark a directory right click on the directory name in the `Project` window +and select `Mark Directory as` from the drop-down menu. + 1. Mark the `src` directory as `Project Sources and Headers` + 1. Mark the `tests/lib/googletest` directory as `Library Files` +1. Setup the `Run/Debug Configuration` by selecting `Edit Configurations...` +from the pull-down menu from the run button (green triangle) in the upper right +corner. + 1. Update Doxygen Build to execute the unit test suite. + 1. Select Doxygen from the Application menu on the left. + 1. Choose the **executable** for Doxygen to be `Unit_Tests_run`. + 1. Create a `Google Test` configuration + 1. In the upper left corner select the plus symbol. + 1. Chose `Google Test` from the drop-down menu. + 1. Set **Name** to `Unit Tests`. + 1. Set **Target** to `Unit_Tests_run`. + +## Wrap Up +That should be all it takes to start writing code. +If you find any issues or bugs with this repository please file an issue on +[GitHub](https://github.com/TimothyHelton/cpp_project_template/issues). + +Hope you find this template useful and enjoy learning C++! \ No newline at end of file diff --git a/create_project.sh b/create_project.sh new file mode 100644 index 0000000..b92cf96 --- /dev/null +++ b/create_project.sh @@ -0,0 +1,33 @@ +#!/usr/bin/env bash + +# Exit if name argument is not given +if [ -z "$*" ]; then + echo "A project name argument must be provided." + exit 0 +fi + +NAME=$1 + + +################################################################################ + + +# Clone template repository +git clone https://github.com/TimothyHelton/cpp_project_template + +# Create bare repository +git --bare init ${NAME} + +# Push template master branch to bare repository +cd cpp_project_template +git push ../${NAME} +master:master + +# Convert bare repository into a normal repository +cd ../${NAME} +mkdir .git +mv * .git +git config --local --bool core.bare false +git reset --hard + +# Clean Up +rm -rf ../cpp_project_template ../create_project.sh \ No newline at end of file diff --git a/kernels/CMakeLists.txt b/kernels/CMakeLists.txt deleted file mode 100644 index baa8a60..0000000 --- a/kernels/CMakeLists.txt +++ /dev/null @@ -1,14 +0,0 @@ -project(${NAME}_cuda_lib CUDA CXX) - -set(HEADER_FILES - pair_potentials.cuh -) -set(SOURCE_FILES -) - -# The library contains header and source files. -add_library(${NAME}_cuda_lib INTERFACE - ${SOURCE_FILES} - ${HEADER_FILES} -) - diff --git a/kernels/pair_potentials.cuh b/kernels/pair_potentials.cuh deleted file mode 100644 index 052a079..0000000 --- a/kernels/pair_potentials.cuh +++ /dev/null @@ -1,91 +0,0 @@ -#ifndef POTENTIALS_H -#define POTENTIALS_H - -#include "precision.hpp" -#include "vec3.h" - -#ifdef __CUDACC__ -#define CUDA_CALLABLE __host__ __device__ -#else -#define CUDA_CALLABLE -#endif - -/** - * Result struct for the Pair Potential - */ -struct ForceAndEnergy { - real energy; - Vec3 force; - - CUDA_CALLABLE inline static ForceAndEnergy zero() { - return {0.0, {0.0, 0.0, 0.0}}; - }; -}; - -/** - * Abstract implementation of a Pair Potential. - * Pair potentials are potentials which depend solely on the distance - * between two particles. These do not include multi-body potentials such as - * EAM - * - */ -struct PairPotential { - real m_rcutoffsq; - - PairPotential(real rcutoff) : m_rcutoffsq(rcutoff * rcutoff) {}; -#ifdef __CUDACC__ - CUDA_CALLABLE ~PairPotential(); -#else - virtual ~PairPotential() = 0; -#endif - - /** - * Calculate the force and energy for a specific atom pair based on a - * displacement vector r. - */ - CUDA_CALLABLE virtual ForceAndEnergy calc_force_and_energy(Vec3 r) = 0; -}; - -/** - * Calculate the Lennard-Jones energy and force for the current particle pair - * described by displacement vector r - */ -struct LennardJones : PairPotential { - real m_epsilon; - real m_sigma; - - CUDA_CALLABLE LennardJones(real sigma, real epsilon, real rcutoff) - : PairPotential(rcutoff), m_epsilon(epsilon), m_sigma(sigma) {}; - - CUDA_CALLABLE ForceAndEnergy calc_force_and_energy(Vec3 r) { - real rmagsq = r.squared_norm2(); - if (rmagsq < this->m_rcutoffsq && rmagsq > 0.0) { - real inv_rmag = 1 / std::sqrt(rmagsq); - - // Pre-Compute the terms (doing this saves on multiple devisions/pow - // function call) - real sigma_r = m_sigma * inv_rmag; - real sigma_r6 = sigma_r * sigma_r * sigma_r * sigma_r * sigma_r * sigma_r; - real sigma_r12 = sigma_r6 * sigma_r6; - - // Get the energy - real energy = 4.0 * m_epsilon * (sigma_r12 - sigma_r6); - - // Get the force vector - real force_mag = - 4.0 * m_epsilon * - (12.0 * sigma_r12 * inv_rmag - 6.0 * sigma_r6 * inv_rmag); - Vec3 force = r.scale(force_mag * inv_rmag); - - return {energy, force}; - - } else { - return ForceAndEnergy::zero(); - } - }; - - CUDA_CALLABLE ~LennardJones(){}; -}; - -PairPotential::~PairPotential() {}; -#endif diff --git a/main.cpp b/main.cpp index 1fcf9ba..d269c89 100644 --- a/main.cpp +++ b/main.cpp @@ -1,9 +1,3 @@ -#include "particle.hpp" -#include "vec3.h" -#include - int main() { - Particle test = {{0.0, 0.0, 0.0}, {0.0, 0.0, 0.0}, {0.0, 0.0, 0.0}, 10}; - std::cout << test.pos.x << " " << test.pos.y << " " << test.pos.z; return 0; -} +} \ No newline at end of file diff --git a/new_cpp_project.sh b/new_cpp_project.sh new file mode 100644 index 0000000..31924f5 --- /dev/null +++ b/new_cpp_project.sh @@ -0,0 +1,20 @@ +#!/usr/bin/env bash + +# Exit if name argument is not given +if [ -z "$*" ]; then + echo "A project name argument must be provided." + exit 0 +fi + +NAME=$1 + + +################################################################################ + + +# Download latest version of the build file +curl -O https://raw.githubusercontent.com/TimothyHelton/cpp_project_template/master/create_project.sh +chmod u+x create_project.sh + +# Create Project +./create_project.sh ${NAME} \ No newline at end of file diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 48c2307..94717aa 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,16 +1,17 @@ -project(${NAME}_lib CUDA CXX) +project(${CMAKE_PROJECT_NAME}_lib) set(HEADER_FILES - particle.hpp - simulation.hpp - box.hpp - ) set(SOURCE_FILES ) -# The library contains header and source files. -add_library(${NAME}_lib INTERFACE - ${HEADER_FILES} - ${SOURCE_FILES} -) +if (EXISTS ${SOURCE_FILES}) + # The library contains header and source files. + add_library(${CMAKE_PROJECT_NAME}_lib STATIC + ${SOURCE_FILES} + ${HEADER_FILES} + ) +else() + # The library only contains header files. + add_library(${CMAKE_PROJECT_NAME}_lib INTERFACE) +endif() \ No newline at end of file diff --git a/src/box.hpp b/src/box.hpp deleted file mode 100644 index b588c49..0000000 --- a/src/box.hpp +++ /dev/null @@ -1,23 +0,0 @@ -#ifndef BOX_H -#define BOX_H - -#include "precision.hpp" -/** - * Struct representing the simulation box. - * Currently the simulation box is always assumed to be perfectly rectangular. - * This code does not support shearing the box. This functionality may be added - * in later. - */ -struct Box { - real xlo; - real xhi; - real ylo; - real yhi; - real zlo; - real zhi; - bool x_is_periodic; - bool y_is_periodic; - bool z_is_periodic; -}; - -#endif diff --git a/src/particle.hpp b/src/particle.hpp deleted file mode 100644 index b9e3464..0000000 --- a/src/particle.hpp +++ /dev/null @@ -1,19 +0,0 @@ -#ifndef PARTICLE_H -#define PARTICLE_H - -#include "precision.hpp" -#include "vec3.h" - -/** - * Class representing a single molecular dynamics particle. - * This class is only used on the host side of the code and is converted - * to the device arrays. - */ -struct Particle { - Vec3 pos; - Vec3 vel; - Vec3 force; - real mass; -}; - -#endif diff --git a/src/precision.hpp b/src/precision.hpp deleted file mode 100644 index c132c09..0000000 --- a/src/precision.hpp +++ /dev/null @@ -1,15 +0,0 @@ -#ifndef PRECISION_H -#define PRECISION_H - -#ifdef USE_FLOATS - -/* - * If macro USE_FLOATS is set then the default type will be floating point - * precision. Otherwise we use double precision by default - */ -typedef float real; -#else -typedef double real; -#endif - -#endif diff --git a/src/simulation.hpp b/src/simulation.hpp deleted file mode 100644 index 0d69d34..0000000 --- a/src/simulation.hpp +++ /dev/null @@ -1,18 +0,0 @@ -#ifndef SIMULATION_H -#define SIMULATION_H - -#include "box.hpp" -#include "particle.hpp" -#include "precision.hpp" -#include - -class Simulation { - // Simulation State variables - real timestep; - Box box; - - // Host Data - std::vector particles; -}; - -#endif diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 7f994a6..85a8157 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -10,5 +10,4 @@ if(NOT EXISTS ${GOOGLETEST_DIR}) endif() add_subdirectory(lib/googletest) -add_subdirectory(unit_tests) -add_subdirectory(cuda_unit_tests) +add_subdirectory(unit_tests) \ No newline at end of file diff --git a/tests/cuda_unit_tests/CMakeLists.txt b/tests/cuda_unit_tests/CMakeLists.txt deleted file mode 100644 index 27490a0..0000000 --- a/tests/cuda_unit_tests/CMakeLists.txt +++ /dev/null @@ -1,9 +0,0 @@ -include_directories(${gtest_SOURCE_DIR}/include ${gtest_SOURCE_DIR}) - -add_executable(${NAME}_cuda_tests - test_potential.cu -) - -target_link_libraries(${NAME}_cuda_tests gtest gtest_main) -target_link_libraries(${NAME}_cuda_tests ${CMAKE_PROJECT_NAME}_cuda_lib) -add_test(NAME ${NAME}CudaTests COMMAND ${CMAKE_BINARY_DIR}/tests/unit_tests/${NAME}_tests) diff --git a/tests/cuda_unit_tests/test_potential.cu b/tests/cuda_unit_tests/test_potential.cu deleted file mode 100644 index cab3216..0000000 --- a/tests/cuda_unit_tests/test_potential.cu +++ /dev/null @@ -1,316 +0,0 @@ -#include "pair_potentials.cuh" -#include "precision.hpp" -#include "gtest/gtest.h" -#include -#include - -// Structure to hold test results from device -struct TestResults { - bool zero_distance_pass; - bool beyond_cutoff_pass; - bool at_minimum_pass; - bool at_equilibrium_pass; - bool repulsive_region_pass; - bool attractive_region_pass; - bool arbitrary_direction_pass; - bool parameter_variation_pass; - bool exact_value_check_pass; - bool near_cutoff_pass; - - // Additional result data for exact checks - real energy_values[10]; - Vec3 force_values[10]; -}; - -// Check if two Vec3 values are close within tolerance -__device__ bool vec3_near(const Vec3 &a, const Vec3 &b, - real tolerance) { - return (fabs(a.x - b.x) < tolerance) && (fabs(a.y - b.y) < tolerance) && - (fabs(a.z - b.z) < tolerance); -} - -// Device kernel to run all tests -__global__ void lennard_jones_test_kernel(TestResults *results) { - // Default parameters - real sigma = 1.0; - real epsilon = 1.0; - real r_cutoff = 2.5; - real tolerance = 1e-10; - - // Create LennardJones object on device - LennardJones lj(sigma, epsilon, r_cutoff); - - // Zero Distance Test - { - Vec3 r = {0.0, 0.0, 0.0}; - auto result = lj.calc_force_and_energy(r); - results->energy_values[0] = result.energy; - results->force_values[0] = result.force; - results->zero_distance_pass = - (result.energy == 0.0) && - vec3_near(Vec3{0.0, 0.0, 0.0}, result.force, tolerance); - } - - // Beyond Cutoff Test - { - Vec3 r = {3.0, 0.0, 0.0}; - auto result = lj.calc_force_and_energy(r); - results->energy_values[1] = result.energy; - results->force_values[1] = result.force; - results->beyond_cutoff_pass = - (result.energy == 0.0) && - vec3_near(Vec3{0.0, 0.0, 0.0}, result.force, tolerance); - } - - // At Minimum Test - { - real min_dist = pow(2.0, 1.0 / 6.0) * sigma; - Vec3 r = {min_dist, 0.0, 0.0}; - auto result = lj.calc_force_and_energy(r); - results->energy_values[2] = result.energy; - results->force_values[2] = result.force; - results->at_minimum_pass = - (fabs(result.energy + epsilon) < tolerance) && - vec3_near(Vec3{0.0, 0.0, 0.0}, result.force, tolerance); - } - - // At Equilibrium Test - { - Vec3 r = {sigma, 0.0, 0.0}; - auto result = lj.calc_force_and_energy(r); - results->energy_values[3] = result.energy; - results->force_values[3] = result.force; - results->at_equilibrium_pass = (fabs(result.energy) < tolerance) && - (result.force.x > 0.0) && - (fabs(result.force.y) < tolerance) && - (fabs(result.force.z) < tolerance); - } - - // Repulsive Region Test - { - Vec3 r = {0.8 * sigma, 0.0, 0.0}; - auto result = lj.calc_force_and_energy(r); - results->energy_values[4] = result.energy; - results->force_values[4] = result.force; - results->repulsive_region_pass = - (result.energy > 0.0) && (result.force.x > 0.0); - } - - // Attractive Region Test - { - Vec3 r = {1.5 * sigma, 0.0, 0.0}; - auto result = lj.calc_force_and_energy(r); - results->energy_values[5] = result.energy; - results->force_values[5] = result.force; - results->attractive_region_pass = - (result.energy < 0.0) && (result.force.x < 0.0); - } - - // Arbitrary Direction Test - { - Vec3 r = {1.0, 1.0, 1.0}; - auto result = lj.calc_force_and_energy(r); - results->energy_values[6] = result.energy; - results->force_values[6] = result.force; - - real r_mag = sqrt(r.squared_norm2()); - Vec3 normalized_r = r.scale(1.0 / r_mag); - real force_dot_r = result.force.x * normalized_r.x + - result.force.y * normalized_r.y + - result.force.z * normalized_r.z; - - results->arbitrary_direction_pass = - (force_dot_r < 0.0) && - (fabs(result.force.x - result.force.y) < tolerance) && - (fabs(result.force.y - result.force.z) < tolerance); - } - - // Parameter Variation Test - { - real new_sigma = 2.0; - real new_epsilon = 0.5; - real new_r_cutoff = 5.0; - - LennardJones lj2(new_sigma, new_epsilon, new_r_cutoff); - - Vec3 r = {2.0, 0.0, 0.0}; - auto result1 = lj.calc_force_and_energy(r); - auto result2 = lj2.calc_force_and_energy(r); - - results->energy_values[7] = result2.energy; - results->force_values[7] = result2.force; - - results->parameter_variation_pass = (result1.energy != result2.energy) && - (result1.force.x != result2.force.x); - } - - // Exact Value Check Test - { - LennardJones lj_exact(1.0, 1.0, 3.0); - Vec3 r = {1.5, 0.0, 0.0}; - auto result = lj_exact.calc_force_and_energy(r); - - results->energy_values[8] = result.energy; - results->force_values[8] = result.force; - - real expected_energy = 4.0 * (pow(1.0 / 1.5, 12) - pow(1.0 / 1.5, 6)); - real expected_force = - 24.0 * (pow(1.0 / 1.5, 6) - 2.0 * pow(1.0 / 1.5, 12)) / 1.5; - - results->exact_value_check_pass = - (fabs(result.energy - expected_energy) < tolerance) && - (fabs(result.force.x + expected_force) < tolerance) && - (fabs(result.force.y) < tolerance) && - (fabs(result.force.z) < tolerance); - } - - // Near Cutoff Test - { - real inside_cutoff = r_cutoff - 0.01; - real outside_cutoff = r_cutoff + 0.01; - - Vec3 r_inside = {inside_cutoff, 0.0, 0.0}; - Vec3 r_outside = {outside_cutoff, 0.0, 0.0}; - - auto result_inside = lj.calc_force_and_energy(r_inside); - auto result_outside = lj.calc_force_and_energy(r_outside); - - results->energy_values[9] = result_inside.energy; - results->force_values[9] = result_inside.force; - - results->near_cutoff_pass = - (result_inside.energy != 0.0) && (result_inside.force.x != 0.0) && - (result_outside.energy == 0.0) && - vec3_near(Vec3{0.0, 0.0, 0.0}, result_outside.force, tolerance); - } -} - -// Helper class for CUDA error checking -class CudaErrorCheck { -public: - static void checkAndThrow(cudaError_t err, const char *msg) { - if (err != cudaSuccess) { - std::string error_message = - std::string(msg) + ": " + cudaGetErrorString(err); - throw std::runtime_error(error_message); - } - } -}; - -// Google Test wrapper that runs the device tests -class LennardJonesCudaTest : public ::testing::Test { -protected: - void SetUp() override { - // Allocate device memory for results - CudaErrorCheck::checkAndThrow( - cudaMalloc(&d_results, sizeof(TestResults)), - "Failed to allocate device memory for test results"); - } - - void TearDown() override { - if (d_results) { - cudaFree(d_results); - d_results = nullptr; - } - } - - // Helper function to run tests on device and get results - TestResults runDeviceTests() { - TestResults h_results; - - // Clear device memory - CudaErrorCheck::checkAndThrow(cudaMemset(d_results, 0, sizeof(TestResults)), - "Failed to clear device memory"); - - // Run kernel with a single thread - lennard_jones_test_kernel<<<1, 1>>>(d_results); - - // Check for kernel launch errors - CudaErrorCheck::checkAndThrow(cudaGetLastError(), "Kernel launch failed"); - - // Wait for kernel to complete - CudaErrorCheck::checkAndThrow(cudaDeviceSynchronize(), - "Kernel execution failed"); - - // Copy results back to host - CudaErrorCheck::checkAndThrow(cudaMemcpy(&h_results, d_results, - sizeof(TestResults), - cudaMemcpyDeviceToHost), - "Failed to copy results from device"); - - return h_results; - } - - TestResults *d_results = nullptr; -}; - -// Define the actual test cases -TEST_F(LennardJonesCudaTest, DeviceZeroDistance) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.zero_distance_pass) - << "Zero distance test failed on device. Energy: " - << results.energy_values[0] << ", Force: (" << results.force_values[0].x - << ", " << results.force_values[0].y << ", " << results.force_values[0].z - << ")"; -} - -TEST_F(LennardJonesCudaTest, DeviceBeyondCutoff) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.beyond_cutoff_pass) - << "Beyond cutoff test failed on device. Energy: " - << results.energy_values[1]; -} - -TEST_F(LennardJonesCudaTest, DeviceAtMinimum) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.at_minimum_pass) - << "At minimum test failed on device. Energy: " - << results.energy_values[2]; -} - -TEST_F(LennardJonesCudaTest, DeviceAtEquilibrium) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.at_equilibrium_pass) - << "At equilibrium test failed on device. Energy: " - << results.energy_values[3] << ", Force x: " << results.force_values[3].x; -} - -TEST_F(LennardJonesCudaTest, DeviceRepulsiveRegion) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.repulsive_region_pass) - << "Repulsive region test failed on device. Energy: " - << results.energy_values[4] << ", Force x: " << results.force_values[4].x; -} - -TEST_F(LennardJonesCudaTest, DeviceAttractiveRegion) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.attractive_region_pass) - << "Attractive region test failed on device. Energy: " - << results.energy_values[5] << ", Force x: " << results.force_values[5].x; -} - -TEST_F(LennardJonesCudaTest, DeviceArbitraryDirection) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.arbitrary_direction_pass) - << "Arbitrary direction test failed on device."; -} - -TEST_F(LennardJonesCudaTest, DeviceParameterVariation) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.parameter_variation_pass) - << "Parameter variation test failed on device."; -} - -TEST_F(LennardJonesCudaTest, DeviceExactValueCheck) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.exact_value_check_pass) - << "Exact value check test failed on device. Energy: " - << results.energy_values[8] << ", Force x: " << results.force_values[8].x; -} - -TEST_F(LennardJonesCudaTest, DeviceNearCutoff) { - auto results = runDeviceTests(); - EXPECT_TRUE(results.near_cutoff_pass) - << "Near cutoff test failed on device. Inside energy: " - << results.energy_values[9]; -} diff --git a/tests/unit_tests/CMakeLists.txt b/tests/unit_tests/CMakeLists.txt index c396ab7..e7273a3 100644 --- a/tests/unit_tests/CMakeLists.txt +++ b/tests/unit_tests/CMakeLists.txt @@ -1,9 +1,8 @@ include_directories(${gtest_SOURCE_DIR}/include ${gtest_SOURCE_DIR}) -add_executable(${NAME}_tests - test_potential.cpp +add_executable(Unit_Tests_run + test_example.cpp ) -target_link_libraries(${NAME}_tests gtest gtest_main) -target_link_libraries(${NAME}_tests ${CMAKE_PROJECT_NAME}_cuda_lib) -add_test(NAME ${NAME}Tests COMMAND ${CMAKE_BINARY_DIR}/tests/unit_tests/${NAME}_tests) +target_link_libraries(Unit_Tests_run gtest gtest_main) +target_link_libraries(Unit_Tests_run ${CMAKE_PROJECT_NAME}_lib) \ No newline at end of file diff --git a/tests/unit_tests/test_potential.cpp b/tests/unit_tests/test_potential.cpp deleted file mode 100644 index a94f022..0000000 --- a/tests/unit_tests/test_potential.cpp +++ /dev/null @@ -1,174 +0,0 @@ -#include "pair_potentials.cuh" -#include "precision.hpp" -#include "gtest/gtest.h" -#include - -class LennardJonesTest : public ::testing::Test { -protected: - void SetUp() override { - // Default parameters - sigma = 1.0; - epsilon = 1.0; - r_cutoff = 2.5; - - // Create default LennardJones object - lj = new LennardJones(sigma, epsilon, r_cutoff); - } - - void TearDown() override { delete lj; } - - real sigma; - real epsilon; - real r_cutoff; - LennardJones *lj; - - // Helper function to compare Vec3 values with tolerance - void expect_vec3_near(const Vec3 &expected, const Vec3 &actual, - real tolerance) { - EXPECT_NEAR(expected.x, actual.x, tolerance); - EXPECT_NEAR(expected.y, actual.y, tolerance); - EXPECT_NEAR(expected.z, actual.z, tolerance); - } -}; - -TEST_F(LennardJonesTest, ZeroDistance) { - // At zero distance, the calculation should return zero force and energy - Vec3 r = {0.0, 0.0, 0.0}; - auto result = lj->calc_force_and_energy(r); - - EXPECT_EQ(0.0, result.energy); - expect_vec3_near({0.0, 0.0, 0.0}, result.force, 1e-10); -} - -TEST_F(LennardJonesTest, BeyondCutoff) { - // Distance beyond cutoff should return zero force and energy - Vec3 r = {3.0, 0.0, 0.0}; // 3.0 > r_cutoff (2.5) - auto result = lj->calc_force_and_energy(r); - - EXPECT_EQ(0.0, result.energy); - expect_vec3_near({0.0, 0.0, 0.0}, result.force, 1e-10); -} - -TEST_F(LennardJonesTest, AtMinimum) { - // The LJ potential has a minimum at r = 2^(1/6) * sigma - real min_dist = std::pow(2.0, 1.0 / 6.0) * sigma; - Vec3 r = {min_dist, 0.0, 0.0}; - auto result = lj->calc_force_and_energy(r); - - // At minimum, force should be close to zero - EXPECT_NEAR(-epsilon, result.energy, 1e-10); - expect_vec3_near({0.0, 0.0, 0.0}, result.force, 1e-10); -} - -TEST_F(LennardJonesTest, AtEquilibrium) { - // At r = sigma, the energy should be zero and force should be repulsive - Vec3 r = {sigma, 0.0, 0.0}; - auto result = lj->calc_force_and_energy(r); - - EXPECT_NEAR(0.0, result.energy, 1e-10); - EXPECT_GT(result.force.x, - 0.0); // Force should be repulsive (positive x-direction) - EXPECT_NEAR(0.0, result.force.y, 1e-10); - EXPECT_NEAR(0.0, result.force.z, 1e-10); -} - -TEST_F(LennardJonesTest, RepulsiveRegion) { - // Test in the repulsive region (r < sigma) - Vec3 r = {0.8 * sigma, 0.0, 0.0}; - auto result = lj->calc_force_and_energy(r); - - // Energy should be positive and force should be repulsive - EXPECT_GT(result.energy, 0.0); - EXPECT_GT(result.force.x, 0.0); // Force should be repulsive -} - -TEST_F(LennardJonesTest, AttractiveRegion) { - // Test in the attractive region (sigma < r < r_min) - Vec3 r = {1.5 * sigma, 0.0, 0.0}; - auto result = lj->calc_force_and_energy(r); - - // Energy should be negative and force should be attractive - EXPECT_LT(result.energy, 0.0); - EXPECT_LT(result.force.x, - 0.0); // Force should be attractive (negative x-direction) -} - -TEST_F(LennardJonesTest, ArbitraryDirection) { - // Test with a vector in an arbitrary direction - Vec3 r = {1.0, 1.0, 1.0}; - auto result = lj->calc_force_and_energy(r); - - // The force should be in the same direction as r but opposite sign - // (attractive region) - real r_mag = std::sqrt(r.squared_norm2()); - - // Calculate expected force direction (should be along -r) - Vec3 normalized_r = r.scale(1.0 / r_mag); - real force_dot_r = result.force.x * normalized_r.x + - result.force.y * normalized_r.y + - result.force.z * normalized_r.z; - - // In this case, we're at r = sqrt(3) * sigma which is in attractive region - EXPECT_LT(force_dot_r, 0.0); // Force should be attractive - - // Force should be symmetric in all dimensions for this vector - EXPECT_NEAR(result.force.x, result.force.y, 1e-10); - EXPECT_NEAR(result.force.y, result.force.z, 1e-10); -} - -TEST_F(LennardJonesTest, ParameterVariation) { - // Test with different parameter values - real new_sigma = 2.0; - real new_epsilon = 0.5; - real new_r_cutoff = 5.0; - - LennardJones lj2(new_sigma, new_epsilon, new_r_cutoff); - - Vec3 r = {2.0, 0.0, 0.0}; - auto result1 = lj->calc_force_and_energy(r); - auto result2 = lj2.calc_force_and_energy(r); - - // Results should be different with different parameters - EXPECT_NE(result1.energy, result2.energy); - EXPECT_NE(result1.force.x, result2.force.x); -} - -TEST_F(LennardJonesTest, ExactValueCheck) { - // Test with pre-calculated values for a specific case - LennardJones lj_exact(1.0, 1.0, 3.0); - Vec3 r = {1.5, 0.0, 0.0}; - auto result = lj_exact.calc_force_and_energy(r); - - // Pre-calculated values (you may need to adjust these based on your specific - // implementation) - real expected_energy = - 4.0 * (std::pow(1.0 / 1.5, 12) - std::pow(1.0 / 1.5, 6)); - real expected_force = - 24.0 * (std::pow(1.0 / 1.5, 6) - 2.0 * std::pow(1.0 / 1.5, 12)) / 1.5; - - EXPECT_NEAR(expected_energy, result.energy, 1e-10); - EXPECT_NEAR(-expected_force, result.force.x, - 1e-10); // Negative because force is attractive - EXPECT_NEAR(0.0, result.force.y, 1e-10); - EXPECT_NEAR(0.0, result.force.z, 1e-10); -} - -TEST_F(LennardJonesTest, NearCutoff) { - // Test behavior just inside and just outside the cutoff - real inside_cutoff = r_cutoff - 0.01; - real outside_cutoff = r_cutoff + 0.01; - - Vec3 r_inside = {inside_cutoff, 0.0, 0.0}; - Vec3 r_outside = {outside_cutoff, 0.0, 0.0}; - - auto result_inside = lj->calc_force_and_energy(r_inside); - auto result_outside = lj->calc_force_and_energy(r_outside); - - // Inside should have non-zero values - EXPECT_NE(0.0, result_inside.energy); - EXPECT_NE(0.0, result_inside.force.x); - - // Outside should be zero - EXPECT_EQ(0.0, result_outside.energy); - expect_vec3_near({0.0, 0.0, 0.0}, result_outside.force, 1e-10); -}