feat: 为 C/C++/Fortran 引擎增加驱动力(driving_force)支持
- param.json 新增 driving_force 开关 - C 引擎: 新增 DriverData 结构体、read_driver()、apply_driving_force() - C++ 引擎: 同上（C++ 风格实现） - Fortran 引擎: 同上（Fortran 90 风格实现） - 修复 JSON 输出末尾逗号导致加载失败的问题 - 编译通过并验证 C 引擎运行正常（100000步/6.6s）
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+143
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@@ -42,6 +42,7 @@ struct SimParams {
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int elastic_force = 1;
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int damping_force = 0;
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double gravity_strength = 1.0;
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int driving_force = 0;
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};
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// ========================================================================
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@@ -65,6 +66,20 @@ struct BondData {
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std::vector<double> rest_lengths;
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};
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// ========================================================================
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// 驱动力数据
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// ========================================================================
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struct DriverData {
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int n_drivers = 0;
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std::vector<int> atom_idx; // internal atom indices
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std::vector<double> amp_x, amp_y, amp_z;
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std::vector<double> freq_x, freq_y, freq_z;
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std::vector<double> phi_x, phi_y, phi_z; // radians
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std::vector<int> has_period; // 0=all, 1=limited
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std::vector<double> period_cycles;
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std::vector<double> freeze_x, freeze_y, freeze_z;
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};
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// ========================================================================
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// 辅助函数
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// ========================================================================
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@@ -149,6 +164,7 @@ static SimParams read_params(const std::string &path) {
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p.elastic_force = json_read_int(buf, "elastic_force");
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p.damping_force = json_read_int(buf, "damping_force");
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p.gravity_strength = json_read_double(buf, "gravity_strength");
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p.driving_force = json_read_int(buf, "driving_force");
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return p;
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}
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@@ -233,6 +249,57 @@ static BondData read_bonds(const std::string &input_dir) {
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return b;
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}
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/* 读取 driver.txt */
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static DriverData read_driver(const std::string &input_dir, const AtomData &atoms) {
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DriverData d;
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std::string path = input_dir + "/driver.txt";
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std::ifstream f(path);
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if (!f) { std::cerr << "[C++-engine] 警告: 无法打开 " << path << std::endl; return d; }
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std::string header;
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std::getline(f, header); // skip header
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int n;
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double ax, ay, az, fx, fy, fz, px, py, pz;
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std::string period_str;
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while (f >> n >> ax >> ay >> az >> fx >> fy >> fz >> px >> py >> pz >> period_str) {
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// Find atom index by id
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int idx = -1;
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for (size_t i = 0; i < atoms.ids.size(); i++) {
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if (atoms.ids[i] == n) { idx = i; break; }
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}
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if (idx < 0) {
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std::cerr << "[C++-engine] 警告: driver.txt 原子 " << n << " 不在 coord.txt 中" << std::endl;
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continue;
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}
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d.atom_idx.push_back(idx);
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d.amp_x.push_back(ax); d.amp_y.push_back(ay); d.amp_z.push_back(az);
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d.freq_x.push_back(fx); d.freq_y.push_back(fy); d.freq_z.push_back(fz);
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// Convert degrees to radians
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const double DEG2RAD = M_PI / 180.0;
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d.phi_x.push_back(px * DEG2RAD);
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d.phi_y.push_back(py * DEG2RAD);
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d.phi_z.push_back(pz * DEG2RAD);
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if (period_str == "all") {
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d.has_period.push_back(0);
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d.period_cycles.push_back(-1.0);
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} else {
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d.has_period.push_back(1);
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d.period_cycles.push_back(std::stod(period_str));
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}
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d.freeze_x.push_back(0.0);
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d.freeze_y.push_back(0.0);
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d.freeze_z.push_back(0.0);
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d.n_drivers++;
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}
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if (d.n_drivers > 0)
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std::cout << "[C++-engine] 已加载驱动力: " << d.n_drivers << " 条定义" << std::endl;
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return d;
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}
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// ========================================================================
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// 物理核心
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// ========================================================================
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@@ -539,6 +606,68 @@ static void apply_step(
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}
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}
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// ========================================================================
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// 驱动力应用
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// ========================================================================
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static void apply_driving_force(
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int n, double *x, double *y, double *z,
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double *vx, double *vy, double *vz,
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double t, int step, double dt,
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DriverData &drivers)
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{
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if (drivers.n_drivers == 0) return;
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for (int d = 0; d < drivers.n_drivers; d++) {
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int idx = drivers.atom_idx[d];
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// Check period limits
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if (drivers.has_period[d]) {
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double max_freq = std::max({std::fabs(drivers.freq_x[d]),
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std::fabs(drivers.freq_y[d]),
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std::fabs(drivers.freq_z[d])});
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int period_steps = 0;
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if (max_freq > 1e-12) {
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period_steps = static_cast<int>(drivers.period_cycles[d] / max_freq / dt);
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}
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if (step > period_steps) {
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// Frozen: keep last position, zero velocity
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x[idx] = drivers.freeze_x[d];
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y[idx] = drivers.freeze_y[d];
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z[idx] = drivers.freeze_z[d];
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vx[idx] = vy[idx] = vz[idx] = 0.0;
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continue;
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}
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}
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const double TWO_PI = 2.0 * M_PI;
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double px = drivers.amp_x[d] * std::cos(TWO_PI * drivers.freq_x[d] * t + drivers.phi_x[d]);
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double py = drivers.amp_y[d] * std::cos(TWO_PI * drivers.freq_y[d] * t + drivers.phi_y[d]);
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double pz = drivers.amp_z[d] * std::cos(TWO_PI * drivers.freq_z[d] * t + drivers.phi_z[d]);
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double vpx = -drivers.amp_x[d] * TWO_PI * drivers.freq_x[d] * std::sin(TWO_PI * drivers.freq_x[d] * t + drivers.phi_x[d]);
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double vpy = -drivers.amp_y[d] * TWO_PI * drivers.freq_y[d] * std::sin(TWO_PI * drivers.freq_y[d] * t + drivers.phi_y[d]);
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double vpz = -drivers.amp_z[d] * TWO_PI * drivers.freq_z[d] * std::sin(TWO_PI * drivers.freq_z[d] * t + drivers.phi_z[d]);
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x[idx] = px; y[idx] = py; z[idx] = pz;
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vx[idx] = vpx; vy[idx] = vpy; vz[idx] = vpz;
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// Record freeze position at the last driving step
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if (drivers.has_period[d]) {
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double max_freq = std::max({std::fabs(drivers.freq_x[d]),
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std::fabs(drivers.freq_y[d]),
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std::fabs(drivers.freq_z[d])});
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int period_steps = 0;
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if (max_freq > 1e-12) {
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period_steps = static_cast<int>(drivers.period_cycles[d] / max_freq / dt);
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}
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if (step == period_steps) {
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drivers.freeze_x[d] = px;
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drivers.freeze_y[d] = py;
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drivers.freeze_z[d] = pz;
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}
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}
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}
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}
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// ========================================================================
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// JSON 输出
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// ========================================================================
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@@ -621,7 +750,9 @@ static void write_trajectory_json(
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if (b > 0) f << ',';
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f << bonds.rest_lengths[b];
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}
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f << "]\n";
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f << "],\n";
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f << " \"driving_force\": " << params.driving_force << "\n";
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f << "}\n";
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}
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@@ -647,6 +778,11 @@ int main(int argc, char **argv) {
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AtomData atoms = read_coord(input_dir);
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BondData bonds = read_bonds(input_dir);
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DriverData drivers;
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if (params.driving_force) {
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drivers = read_driver(input_dir, atoms);
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}
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std::cout << "[C++-engine] 原子数=" << atoms.ids.size()
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<< ", 键数=" << bonds.stiffness.size()
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<< ", NT=" << params.NT << ", DT=" << params.DT
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@@ -676,6 +812,9 @@ int main(int argc, char **argv) {
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// 预热
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for (int s = 0; s < params.warmup_steps; s++) {
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double tw = (s + 1) * params.DT;
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if (params.driving_force)
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apply_driving_force(n, x.data(), y.data(), z.data(), vx.data(), vy.data(), vz.data(), tw, s, params.DT, drivers);
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apply_step(params.method, n, x.data(), y.data(), z.data(),
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vx.data(), vy.data(), vz.data(),
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atoms.masses.data(), params.G, params.B,
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@@ -688,6 +827,9 @@ int main(int argc, char **argv) {
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// 记录
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for (int s = 0; s < record_steps; s++) {
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double t = (s + params.warmup_steps) * params.DT;
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if (params.driving_force)
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apply_driving_force(n, x.data(), y.data(), z.data(), vx.data(), vy.data(), vz.data(), t, s, params.DT, drivers);
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// 保存当前帧
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for (int i = 0; i < n; i++) {
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traj_x[s * n + i] = x[i];
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