NMRRWSims/cpp
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Use unique_ptr instead of raw pointer

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This commit is contained in:
Dominik Demuth
2026-03-08 11:28:02 +01:00
parent d44e762bf7
commit ef3cd31be6
27 changed files with 248 additions and 259 deletions
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75
src/sims.cpp
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@@ -19,7 +19,8 @@ void run_spectrum(
std::unordered_map<std::string, double>& parameter,
std::unordered_map<std::string, double> optional,
motions::BaseMotion& motion,
times::BaseDistribution& dist
times::BaseDistribution& dist,
std::mt19937_64& rng
) {
const int num_walker = static_cast<int>(parameter["num_walker"]);
@@ -47,23 +48,19 @@ void run_spectrum(
// let the walker walk
for (int mol_i = 0; mol_i < num_walker; mol_i++){
std::vector<double> traj_time{};
std::vector<double> traj_phase{};
std::vector<double> traj_omega{};
make_trajectory(motion, dist, tmax, traj_time, traj_phase, traj_omega);
auto traj = make_trajectory(motion, dist, tmax, rng);
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);
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);
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;
}
@@ -84,7 +81,8 @@ void run_ste(
std::unordered_map<std::string, double>& parameter,
std::unordered_map<std::string, double> optional,
motions::BaseMotion& motion,
times::BaseDistribution& dist
times::BaseDistribution& dist,
std::mt19937_64& rng
) {
const int num_walker = static_cast<int>(parameter[std::string("num_walker")]);
@@ -116,17 +114,13 @@ void run_ste(
// let the walker walk
for (int mol_i = 0; mol_i < num_walker; mol_i++){
std::vector<double> traj_time{};
std::vector<double> traj_phase{};
std::vector<double> traj_omega{};
make_trajectory(motion, dist, tmax, traj_time, traj_phase, traj_omega);
auto traj = make_trajectory(motion, dist, tmax, rng);
int f2_pos = 0;
for (int f2_idx=0; f2_idx < num_mix_times; f2_idx++) {
const double t_mix_f2 = mixing_times[f2_idx];
f2_pos = nearest_index(traj_time, t_mix_f2, f2_pos);
f2[f2_idx] += traj_omega[f2_pos] * motion.getInitOmega() / num_walker;
f2_pos = nearest_index(traj.time, t_mix_f2, f2_pos);
f2[f2_idx] += traj.omega[f2_pos] * motion.getInitOmega() / num_walker;
}
@@ -135,26 +129,26 @@ void run_ste(
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);
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);
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 position of 4th pulse
const double time_pulse4 = time_end_mix + tpulse4;
current_pos = nearest_index(traj_time, time_pulse4, current_pos);
const double phase_4pulse = lerp(traj_time, traj_phase, time_pulse4, current_pos);
current_pos = nearest_index(traj.time, time_pulse4, current_pos);
const double phase_4pulse = lerp(traj.time, traj.phase, time_pulse4, current_pos);
// get phase at echo position
const double time_echo = time_pulse4 + tpulse4 + t_evo_j;
current_pos = nearest_index(traj_time, time_echo, current_pos);
double rephased = lerp(traj_time, traj_phase, time_echo, current_pos) + phase_mix_end - 2*phase_4pulse;
current_pos = nearest_index(traj.time, time_echo, current_pos);
double rephased = lerp(traj.time, traj.phase, time_echo, current_pos) + phase_mix_end - 2*phase_4pulse;
cc_j[mix_idx] += cc_tevo * std::cos(rephased) / num_walker;
ss_j[mix_idx] += ss_tevo * std::sin(rephased) / num_walker;
@@ -174,37 +168,38 @@ void run_ste(
}
void make_trajectory(
Trajectory make_trajectory(
motions::BaseMotion& motion,
times::BaseDistribution& dist,
const double t_max,
std::vector<double>& out_time,
std::vector<double>& out_phase,
std::vector<double>& out_omega
std::mt19937_64& rng
) {
// Starting position
double t_passed = 0;
double phase = 0;
motion.initialize();
dist.initialize();
motion.initialize(rng);
dist.initialize(rng);
double omega = motion.getInitOmega();
out_time.emplace_back(t_passed);
out_phase.emplace_back(phase);
out_omega.emplace_back(omega);
Trajectory traj;
traj.time.emplace_back(t_passed);
traj.phase.emplace_back(phase);
traj.omega.emplace_back(omega);
while (t_passed < t_max) {
const double t = dist.tau_wait();
const double t = dist.tau_wait(rng);
t_passed += t;
omega = motion.jump();
omega = motion.jump(rng);
phase += omega * t;
out_time.emplace_back(t_passed);
out_phase.emplace_back(phase);
out_omega.emplace_back(omega);
traj.time.emplace_back(t_passed);
traj.phase.emplace_back(phase);
traj.omega.emplace_back(omega);
}
return traj;
}