#include "sims.h" #include "../motions/base.h" #include "../times/base.h" #include "../utils/functions.h" #include "../utils/ranges.h" #include "../utils/io.h" #include #include #include #include #include #include #include #include void run_spectrum(std::unordered_map& parameter, Motion& motion, Distribution& dist) { const int num_walker = static_cast(parameter["num_walker"]); // time axis for all time signals const int num_acq = static_cast(parameter["num_acq"]); const std::vector t_fid = arange(num_acq, parameter["dwell_time"]); const std::vector echo_times = linspace(parameter["techo_start"], parameter["techo_stop"], static_cast(parameter["techo_steps"])); // make timesignal vectors and set them to zero std::map> fid_dict; for (auto t_evo_i: echo_times) { fid_dict[t_evo_i] = std::vector(num_acq); std::fill(fid_dict[t_evo_i].begin(), fid_dict[t_evo_i].end(), 0.); } // calculate min length of a trajectory const double tmax = *std::max_element(echo_times.begin(), echo_times.end()) * 2 + t_fid.back(); // set parameter in distribution and motion model const double tau = parameter.at("tau"); dist.setTau(tau); motion.setParameters(parameter); const auto start = std::chrono::system_clock::now(); auto last_print_out = std::chrono::system_clock::now(); const time_t start_time = std::chrono::system_clock::to_time_t(start); std::cout << "Start tau = " << tau << "s : " << ctime(&start_time); // let the walker walk for (int mol_i = 0; mol_i < num_walker; mol_i++){ std::vector traj_time{}; std::vector traj_phase{}; make_trajectory(motion, dist, tmax, traj_time, traj_phase); for (auto& [t_echo_j, fid_j] : fid_dict) { // get phase at echo pulse int current_pos = nearest_index(traj_time, t_echo_j, 0); const double phase_techo = lerp(traj_time, traj_phase, t_echo_j, current_pos); for (int acq_idx = 0; acq_idx < num_acq; acq_idx++) { const double real_time = t_fid[acq_idx] + 2 * t_echo_j; current_pos = nearest_index(traj_time, real_time, current_pos); const double phase_acq = lerp(traj_time, traj_phase, real_time, current_pos); fid_j[acq_idx] += std::cos(phase_acq - 2 * phase_techo) / num_walker; } last_print_out = printSteps(last_print_out, start, num_walker, mol_i); } } // write fid to files fid_write_out("fid", t_fid, fid_dict, tau); const auto end = std::chrono::system_clock::now(); std::chrono::duration duration = end - start; const time_t end_time = std::chrono::system_clock::to_time_t(end); std::cout << "End tau = " << tau << "s : " << ctime(&end_time); std::cout << "Duration: " << duration.count() << "s\n" << std::endl; } void run_ste(std::unordered_map& parameter, Motion& motion, Distribution& dist) { const int num_walker = static_cast(parameter[std::string("num_walker")]); const int num_mix_times = static_cast(parameter[std::string("tmix_steps")]); const std::vector evolution_times = linspace(parameter["tevo_start"], parameter["tevo_stop"], static_cast(parameter["tevo_steps"])); const std::vector mixing_times = logspace(parameter["tmix_start"], parameter["tmix_stop"], num_mix_times); // make ste decay vectors and set them to zero std::map> cc_dict; std::map> ss_dict; for (auto t_evo_i: evolution_times) { cc_dict[t_evo_i] = std::vector(num_mix_times); ss_dict[t_evo_i] = std::vector(num_mix_times); std::fill(ss_dict[t_evo_i].begin(), ss_dict[t_evo_i].end(), 0.); } // each trajectory must have a duration of at least tmax const double tmax = *std::max_element(evolution_times.begin(), evolution_times.end()) * 2 + *std::max_element(mixing_times.begin(), mixing_times.end()); // set parameter in distribution and motion model const double tau = parameter.at("tau"); dist.setTau(tau); motion.setParameters(parameter); const auto start = std::chrono::system_clock::now(); auto last_print_out = std::chrono::system_clock::now(); const time_t start_time = std::chrono::system_clock::to_time_t(start); std::cout << "Start tau = " << tau << "s : " << ctime(&start_time); // let the walker walk for (int mol_i = 0; mol_i < num_walker; mol_i++){ std::vector traj_time{}; std::vector traj_phase{}; make_trajectory(motion, dist, tmax, traj_time, traj_phase); for (auto& [t_evo_j, _] : cc_dict) { auto& cc_j = cc_dict[t_evo_j]; auto& ss_j = ss_dict[t_evo_j]; // get phase at beginning of mixing time int current_pos = nearest_index(traj_time, t_evo_j, 0); const double dephased = lerp(traj_time, traj_phase, t_evo_j, current_pos); const double cc_tevo = std::cos(dephased); const double ss_tevo = std::sin(dephased); for (int mix_idx = 0; mix_idx < num_mix_times; mix_idx++) { // get phase at end of mixing time const double time_end_mix = mixing_times[mix_idx] + t_evo_j; current_pos = nearest_index(traj_time, time_end_mix, current_pos); const double phase_mix_end = lerp(traj_time, traj_phase, time_end_mix, current_pos); // get phase at echo position const double time_echo = mixing_times[mix_idx] + 2 * t_evo_j; current_pos = nearest_index(traj_time, time_echo, current_pos); const double rephased = lerp(traj_time, traj_phase, time_echo, current_pos) - phase_mix_end; cc_j[mix_idx] += cc_tevo * std::cos(rephased) / num_walker; ss_j[mix_idx] += ss_tevo * std::sin(rephased) / num_walker; } } last_print_out = printSteps(last_print_out, start, num_walker, mol_i); } // write to files fid_write_out("coscos", mixing_times, cc_dict, tau); fid_write_out("sinsin", mixing_times, ss_dict, tau); const auto end = std::chrono::system_clock::now(); const std::chrono::duration duration = end - start; const time_t end_time = std::chrono::system_clock::to_time_t(end); std::cout << "End tau = " << tau << "s : " << ctime(&end_time); std::cout << "Duration: " << duration.count() << "s\n" << std::endl; } void make_trajectory(Motion& motion, Distribution& dist, const double t_max, std::vector& out_time, std::vector& out_phase) { // Starting position double t_passed = 0; double phase = 0; motion.initialize(); dist.initialize(); out_time.emplace_back(t_passed); out_phase.emplace_back(0); while (t_passed < t_max) { const double t = dist.tau_wait(); t_passed += t; phase += motion.jump() * t; out_time.emplace_back(t_passed); out_phase.emplace_back(phase); } }