#include #include #include #include #include #include #include #include struct data { double *t; double *y; size_t n; }; /* model function: a * exp( -1/2 * [ (t - b) / c ]^2 ) */ double gaussian(const double a, const double b, const double c, const double t) { const double z = (t - b) / c; return (a * exp(-0.5 * z * z)); } int func_f (const gsl_vector * x, void *params, gsl_vector * f) { struct data *d = (struct data *) params; double a = gsl_vector_get(x, 0); double b = gsl_vector_get(x, 1); double c = gsl_vector_get(x, 2); size_t i; for (i = 0; i < d->n; ++i) { double ti = d->t[i]; double yi = d->y[i]; double y = gaussian(a, b, c, ti); gsl_vector_set(f, i, yi - y); } return GSL_SUCCESS; } int func_df (const gsl_vector * x, void *params, gsl_matrix * J) { struct data *d = (struct data *) params; double a = gsl_vector_get(x, 0); double b = gsl_vector_get(x, 1); double c = gsl_vector_get(x, 2); size_t i; for (i = 0; i < d->n; ++i) { double ti = d->t[i]; double zi = (ti - b) / c; double ei = exp(-0.5 * zi * zi); gsl_matrix_set(J, i, 0, -ei); gsl_matrix_set(J, i, 1, -(a / c) * ei * zi); gsl_matrix_set(J, i, 2, -(a / c) * ei * zi * zi); } return GSL_SUCCESS; } int func_fvv (const gsl_vector * x, const gsl_vector * v, void *params, gsl_vector * fvv) { struct data *d = (struct data *) params; double a = gsl_vector_get(x, 0); double b = gsl_vector_get(x, 1); double c = gsl_vector_get(x, 2); double va = gsl_vector_get(v, 0); double vb = gsl_vector_get(v, 1); double vc = gsl_vector_get(v, 2); size_t i; for (i = 0; i < d->n; ++i) { double ti = d->t[i]; double zi = (ti - b) / c; double ei = exp(-0.5 * zi * zi); double Dab = -zi * ei / c; double Dac = -zi * zi * ei / c; double Dbb = a * ei / (c * c) * (1.0 - zi*zi); double Dbc = a * zi * ei / (c * c) * (2.0 - zi*zi); double Dcc = a * zi * zi * ei / (c * c) * (3.0 - zi*zi); double sum; sum = 2.0 * va * vb * Dab + 2.0 * va * vc * Dac + vb * vb * Dbb + 2.0 * vb * vc * Dbc + vc * vc * Dcc; gsl_vector_set(fvv, i, sum); } return GSL_SUCCESS; } void callback(const size_t iter, void *params, const gsl_multifit_nlinear_workspace *w) { gsl_vector *f = gsl_multifit_nlinear_residual(w); gsl_vector *x = gsl_multifit_nlinear_position(w); double avratio = gsl_multifit_nlinear_avratio(w); double rcond; (void) params; /* not used */ /* compute reciprocal condition number of J(x) */ gsl_multifit_nlinear_rcond(&rcond, w); fprintf(stderr, "iter %2zu: a = %.4f, b = %.4f, c = %.4f, |a|/|v| = %.4f cond(J) = %8.4f, |f(x)| = %.4f\n", iter, gsl_vector_get(x, 0), gsl_vector_get(x, 1), gsl_vector_get(x, 2), avratio, 1.0 / rcond, gsl_blas_dnrm2(f)); } void solve_system(gsl_vector *x, gsl_multifit_nlinear_fdf *fdf, gsl_multifit_nlinear_parameters *params) { const gsl_multifit_nlinear_type *T = gsl_multifit_nlinear_trust; const size_t max_iter = 200; const double xtol = 1.0e-8; const double gtol = 1.0e-8; const double ftol = 1.0e-8; const size_t n = fdf->n; const size_t p = fdf->p; gsl_multifit_nlinear_workspace *work = gsl_multifit_nlinear_alloc(T, params, n, p); gsl_vector * f = gsl_multifit_nlinear_residual(work); gsl_vector * y = gsl_multifit_nlinear_position(work); int info; double chisq0, chisq, rcond; /* initialize solver */ gsl_multifit_nlinear_init(x, fdf, work); /* store initial cost */ gsl_blas_ddot(f, f, &chisq0); /* iterate until convergence */ gsl_multifit_nlinear_driver(max_iter, xtol, gtol, ftol, callback, NULL, &info, work); /* store final cost */ gsl_blas_ddot(f, f, &chisq); /* store cond(J(x)) */ gsl_multifit_nlinear_rcond(&rcond, work); gsl_vector_memcpy(x, y); /* print summary */ fprintf(stderr, "NITER = %zu\n", gsl_multifit_nlinear_niter(work)); fprintf(stderr, "NFEV = %zu\n", fdf->nevalf); fprintf(stderr, "NJEV = %zu\n", fdf->nevaldf); fprintf(stderr, "NAEV = %zu\n", fdf->nevalfvv); fprintf(stderr, "initial cost = %.12e\n", chisq0); fprintf(stderr, "final cost = %.12e\n", chisq); fprintf(stderr, "final x = (%.12e, %.12e, %12e)\n", gsl_vector_get(x, 0), gsl_vector_get(x, 1), gsl_vector_get(x, 2)); fprintf(stderr, "final cond(J) = %.12e\n", 1.0 / rcond); gsl_multifit_nlinear_free(work); } int main (void) { const size_t n = 300; /* number of data points to fit */ const size_t p = 3; /* number of model parameters */ const double a = 5.0; /* amplitude */ const double b = 0.4; /* center */ const double c = 0.15; /* width */ const gsl_rng_type * T = gsl_rng_default; gsl_vector *f = gsl_vector_alloc(n); gsl_vector *x = gsl_vector_alloc(p); gsl_multifit_nlinear_fdf fdf; gsl_multifit_nlinear_parameters fdf_params = gsl_multifit_nlinear_default_parameters(); struct data fit_data; gsl_rng * r; size_t i; gsl_rng_env_setup (); r = gsl_rng_alloc (T); fit_data.t = malloc(n * sizeof(double)); fit_data.y = malloc(n * sizeof(double)); fit_data.n = n; /* generate synthetic data with noise */ for (i = 0; i < n; ++i) { double t = (double)i / (double) n; double y0 = gaussian(a, b, c, t); double dy = gsl_ran_gaussian (r, 0.1 * y0); fit_data.t[i] = t; fit_data.y[i] = y0 + dy; } /* define function to be minimized */ fdf.f = func_f; fdf.df = func_df; fdf.fvv = func_fvv; fdf.n = n; fdf.p = p; fdf.params = &fit_data; /* starting point */ gsl_vector_set(x, 0, 1.0); gsl_vector_set(x, 1, 0.0); gsl_vector_set(x, 2, 1.0); fdf_params.trs = gsl_multifit_nlinear_trs_lmaccel; solve_system(x, &fdf, &fdf_params); /* print data and model */ { double A = gsl_vector_get(x, 0); double B = gsl_vector_get(x, 1); double C = gsl_vector_get(x, 2); for (i = 0; i < n; ++i) { double ti = fit_data.t[i]; double yi = fit_data.y[i]; double fi = gaussian(A, B, C, ti); printf("%f %f %f\n", ti, yi, fi); } } gsl_vector_free(f); gsl_vector_free(x); gsl_rng_free(r); return 0; }