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use crate::func1d::Func1D;
use crate::utils::{matrix_solve, LU_decomp, LU_matrix_solve};
use ndarray::{s, Array1, Array2};
pub fn chi2(y: &Array1<f64>, ymodel: &Array1<f64>, sy: &Array1<f64>) -> f64 {
((y - ymodel) / sy).map(|x| x.powi(2)).sum()
}
pub struct MinimizationStep {
parameters: Array1<f64>,
delta: Array1<f64>,
ymodel: Array1<f64>,
chi2: f64,
redchi2: f64,
metric: f64,
metric_gradient: f64,
metric_parameters: f64,
JT_W_J: Array2<f64>,
}
pub struct Minimizer<'a> {
pub model: &'a Func1D<'a>,
pub y: &'a Array1<f64>,
pub sy: &'a Array1<f64>,
pub vary_parameter: &'a Array1<bool>,
pub weighting_matrix: Array1<f64>,
pub minimizer_parameters: Array1<f64>,
pub minimizer_ymodel: Array1<f64>,
pub jacobian: Array2<f64>,
pub parameter_cov_matrix: Array2<f64>,
pub parameter_errors: Array1<f64>,
pub lambda: f64,
pub num_func_evaluation: usize,
pub max_iterations: usize,
pub num_varying_params: usize,
pub num_params: usize,
pub num_data: usize,
pub chi2: f64,
pub dof: usize,
pub redchi2: f64,
pub convergence_message: &'a str,
pub epsilon1: f64,
pub epsilon2: f64,
pub epsilon3: f64,
pub epsilon4: f64,
pub lambda_UP_fac: f64,
pub lambda_DOWN_fac: f64,
}
impl<'a> Minimizer<'a> {
pub fn init<'b>(
model: &'b Func1D,
y: &'b Array1<f64>,
sy: &'b Array1<f64>,
vary_parameter: &'b Array1<bool>,
lambda: f64,
) -> Minimizer<'b> {
let initial_parameters = model.parameters.clone();
let minimizer_ymodel = model.for_parameters(&initial_parameters);
let num_varying_params = vary_parameter
.iter()
.fold(0, |sum, val| if *val { sum + 1 } else { sum });
let num_params = initial_parameters.len();
let num_data = model.domain.len();
let chi2 = chi2(&y, &minimizer_ymodel, &sy);
let dof = num_data - num_varying_params;
let redchi2 = chi2 / (dof as f64);
let j = model.parameter_gradient(&initial_parameters, &vary_parameter, &minimizer_ymodel);
let weighting_matrix: Array1<f64> = sy.map(|x| 1.0 / x.powi(2));
Minimizer {
model: &model,
y: &y,
sy: &sy,
vary_parameter: &vary_parameter,
weighting_matrix: weighting_matrix,
minimizer_parameters: initial_parameters,
minimizer_ymodel: minimizer_ymodel,
jacobian: j,
parameter_cov_matrix: Array2::zeros((num_varying_params, num_varying_params)),
parameter_errors: Array1::zeros(num_params),
lambda: lambda,
num_func_evaluation: 0,
max_iterations: 10 * num_varying_params,
num_data: num_data,
num_varying_params: num_varying_params,
num_params: num_params,
chi2: chi2,
dof: dof,
redchi2: redchi2,
convergence_message: "",
epsilon1: 1e-3,
epsilon2: 1e-3,
epsilon3: 1e-1,
epsilon4: 1e-1,
lambda_UP_fac: 11.0,
lambda_DOWN_fac: 9.0,
}
}
pub fn lm(&mut self) -> MinimizationStep {
let mut jt = self.jacobian.clone().reversed_axes();
for i in 0..self.num_data {
let mut col = jt.column_mut(i);
col *= self.weighting_matrix[i];
}
let b = jt.dot(&(self.y - &self.minimizer_ymodel));
let JT_W_J = jt.dot(&self.jacobian);
let lambdaDiagJT_W_J = self.lambda * &JT_W_J.diag();
let mut A = JT_W_J.clone();
for i in 0..self.num_varying_params {
A[[i, i]] += lambdaDiagJT_W_J[i];
}
let delta: Array1<f64> = matrix_solve(&A, &b);
let mut delta_all: Array1<f64> = Array1::zeros(self.num_params);
let mut idx_vary_param = 0;
for i in 0..self.num_params {
if self.vary_parameter[i] {
delta_all[i] = delta[idx_vary_param];
idx_vary_param += 1;
}
}
let mut metric = delta.dot(&b);
for i in 0..self.num_varying_params {
metric += delta[i].powi(2) * lambdaDiagJT_W_J[i];
}
let metric_gradient = b
.map(|x| x.abs())
.to_vec()
.iter()
.cloned()
.fold(0. / 0., f64::max);
let metric_parameters = (&delta_all / &self.minimizer_parameters)
.map(|x| x.abs())
.to_vec()
.iter()
.cloned()
.fold(0. / 0., f64::max);
let updated_parameters = &self.minimizer_parameters + &delta_all;
let updated_model = self.model.for_parameters(&updated_parameters);
let updated_chi2 = chi2(&self.y, &updated_model, &self.sy);
let redchi2 = updated_chi2 / (self.dof as f64);
MinimizationStep {
parameters: updated_parameters,
delta: delta,
ymodel: updated_model,
chi2: updated_chi2,
redchi2: redchi2,
metric: metric,
metric_gradient: metric_gradient,
metric_parameters: metric_parameters,
JT_W_J: JT_W_J,
}
}
pub fn minimize(&mut self) {
let mut iterations = 0;
let inverse_parameter_cov_matrix: Array2<f64>;
loop {
let update_step = self.lm();
iterations += 1;
let rho = (self.chi2 - update_step.chi2) / update_step.metric;
if rho > self.epsilon4 {
self.lambda = (self.lambda / self.lambda_DOWN_fac).max(1e-7);
if iterations % 2 * self.num_varying_params == 0 {
self.jacobian = self.model.parameter_gradient(
&self.minimizer_parameters,
&self.vary_parameter,
&self.minimizer_ymodel,
);
self.num_func_evaluation += self.num_varying_params;
} else {
let norm_delta = update_step.delta.dot(&update_step.delta);
let diff = &update_step.ymodel
- &self.minimizer_ymodel
- self.jacobian.dot(&update_step.delta);
let mut jacobian_change: Array2<f64> =
Array2::zeros((self.num_data, self.num_varying_params));
for i in 0..self.num_varying_params {
let mut col_slice = jacobian_change.slice_mut(s![.., i]);
col_slice.assign(&(&diff * update_step.delta[i] / norm_delta));
}
self.jacobian = &self.jacobian + &jacobian_change;
}
self.minimizer_parameters = update_step.parameters;
self.minimizer_ymodel = update_step.ymodel;
self.chi2 = update_step.chi2;
self.redchi2 = update_step.redchi2;
if update_step.metric_gradient < self.epsilon1 {
self.convergence_message = "Gradient converged";
inverse_parameter_cov_matrix = update_step.JT_W_J;
break;
};
if update_step.metric_parameters < self.epsilon2 {
self.convergence_message = "Parameters converged";
inverse_parameter_cov_matrix = update_step.JT_W_J;
break;
};
if update_step.redchi2 < self.epsilon3 {
self.convergence_message = "Chi2 converged";
inverse_parameter_cov_matrix = update_step.JT_W_J;
break;
};
if iterations >= self.max_iterations {
self.convergence_message = "Reached max. number of iterations";
inverse_parameter_cov_matrix = update_step.JT_W_J;
break;
}
} else {
self.lambda = (self.lambda * self.lambda_UP_fac).min(1e7);
self.jacobian = self.model.parameter_gradient(
&self.minimizer_parameters,
&self.vary_parameter,
&self.minimizer_ymodel,
);
}
}
let (L, U, P) = LU_decomp(&inverse_parameter_cov_matrix);
for i in 0..self.num_varying_params {
let mut unit_vector = Array1::zeros(self.num_varying_params);
unit_vector[i] = 1.0;
let mut col_slice = self.parameter_cov_matrix.slice_mut(s![.., i]);
col_slice.assign(&LU_matrix_solve(&L, &U, &P, &unit_vector));
}
let mut idx_vary_param = 0;
let mut all_errors: Array1<f64> = Array1::zeros(self.num_params);
for i in 0..self.num_params {
if self.vary_parameter[i] {
all_errors[i] = (self.parameter_cov_matrix[[idx_vary_param, idx_vary_param]]
* self.redchi2)
.sqrt();
idx_vary_param += 1;
}
}
self.parameter_errors = all_errors;
}
pub fn report(&self) {
let R2 = self.calculate_R2();
println!("\t #Chi2:\t{:.6}", self.chi2);
println!("\t #Red. Chi2:\t{:.6}", self.redchi2);
println!("\t #R2:\t{:.6}", R2);
println!("\t #Func. Evaluations:\t{}", self.num_func_evaluation);
println!("\t #Converged by:\t{}", self.convergence_message);
println!("---- Parameters ----");
for i in 0..self.minimizer_parameters.len() {
if self.vary_parameter[i] {
println!(
"{:.8} +/- {:.8} ({:.2} %)\t(init: {})",
self.minimizer_parameters[i],
self.parameter_errors[i],
(self.parameter_errors[i] / self.minimizer_parameters[i]).abs() * 100.0,
self.model.parameters[i]
);
} else {
println!("{:.8}", self.minimizer_parameters[i]);
}
}
}
pub fn calculate_R2(&self) -> f64 {
let mean_y = self.y.sum() / self.y.len() as f64;
let mut res_sum_sq = 0.0;
let mut tot_sum_sq = 0.0;
for i in 0..self.y.len() {
res_sum_sq += (self.y[i] - self.minimizer_ymodel[i]).powi(2);
tot_sum_sq += (self.y[i] - mean_y).powi(2);
}
1.0 - res_sum_sq / tot_sum_sq
}
}