78 lines
2.0 KiB
C++
78 lines
2.0 KiB
C++
/**
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* engines/cpp/main.cpp
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* --------------------
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* C++ 动力学模拟引擎（模板/参考实现）。
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*
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* 接口与 C 引擎一致：
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* 输入: param.json, <input_dir>/coord.txt, connection.txt, bond.txt
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* 输出: <output_dir>/trajectory.txt (JSON)
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*
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* 编译:
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* g++ -O3 -march=native -o build/dynamics_cpp main.cpp
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*
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* 用法:
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* ./build/dynamics_cpp <input_dir> <output_dir> <param_json>
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*/
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#include <iostream>
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#include <fstream>
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#include <sstream>
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#include <string>
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#include <vector>
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#include <cmath>
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#include <chrono>
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#include <cstring>
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struct SimParams {
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double box_a;
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int NT;
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double DT;
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int NSTEP;
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int warmup_steps;
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double G[3];
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double B[3];
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};
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struct Atom {
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int id;
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double mass, radius;
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double x, y, z;
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double vx, vy, vz;
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bool fx, fy, fz; // fixed constraints
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};
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struct Bond {
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int i, j;
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double stiffness, rest_length;
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};
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// ========================================================================
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// 请在下方实现 Leapfrog 算法
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// 参考 engines/c/main.c 中的物理核心实现
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// ========================================================================
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int main(int argc, char **argv) {
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if (argc < 4) {
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std::cerr << "用法: " << argv[0] << " <input_dir> <output_dir> <param_json>" << std::endl;
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return 1;
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}
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std::string input_dir = argv[1];
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std::string output_dir = argv[2];
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std::string param_path = argv[3];
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auto t0 = std::chrono::high_resolution_clock::now();
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// TODO: 读取 param.json、coord.txt、connection.txt、bond.txt
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// TODO: 执行 Leapfrog 模拟
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// TODO: 输出 trajectory.txt (JSON 格式)
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//
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// 提示：输出格式与 Python 版兼容，参考 engines/c/main.c 中的 write_trajectory_json
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auto t1 = std::chrono::high_resolution_clock::now();
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double elapsed = std::chrono::duration<double>(t1 - t0).count();
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std::cout << "[C++-engine] 占位: NT=" << 0 << ", " << elapsed << " s (待实现)" << std::endl;
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return 0;
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}
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