diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/post-refinement.c | 113 |
1 files changed, 56 insertions, 57 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index d21a7d0e..e85783fb 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -562,62 +562,6 @@ static void write_specgraph(const RefList *full, Crystal *crystal, signed int in } -static void write_gridscan(int serial, Crystal *cr, int cycle, - gsl_multimin_fminimizer *min, - struct rf_priv *residual_f_priv) -{ - FILE *fh; - char fn[64]; - char ins[5]; - const enum gparam par1 = GPARAM_ANG1; - const enum gparam par2 = GPARAM_WAVELENGTH; - gsl_vector *initial_vals; - - initial_vals = gsl_vector_alloc(min->x->size); - if ( initial_vals == NULL ) return; - gsl_vector_memcpy(initial_vals, min->x); - - if ( cycle >= 0 ) { - snprintf(ins, 4, "%i", cycle); - } else { - ins[0] = 'F'; - ins[1] = '\0'; - } - - snprintf(fn, 63, "pr-logs/grid-crystal%i-cycle%s.dat", serial, ins); - fh = fopen(fn, "w"); - if ( fh != NULL ) { - double v1, v2; - fprintf(fh, "%e %e %s\n", - -5.0*get_scale(par1)+get_initial_param(cr, par1), - 5.0*get_scale(par1)+get_initial_param(cr, par1), - get_label(par1)); - fprintf(fh, "%e %e %s\n", - -5.0*get_scale(par2)+get_initial_param(cr, par2), - 5.0*get_scale(par2)+get_initial_param(cr, par2), - get_label(par2)); - for ( v2=-5.0; v2<=5.0; v2+=0.2 ) { - int first=1; - for ( v1=-5.0; v1<=5.0; v1+=0.2 ) { - double res; - gsl_vector_set(min->x, 0, v1); - gsl_vector_set(min->x, 3, v2); - res = residual_f(min->x, residual_f_priv); - if ( !first ) fprintf(fh, " "); - first = 0; - fprintf(fh, "%e", res); - } - fprintf(fh, "\n"); - } - } - fclose(fh); - - /* Set parameters back to start */ - gsl_vector_memcpy(min->x, initial_vals); - gsl_vector_free(initial_vals); -} - - static gsl_multimin_fminimizer *setup_minimiser(Crystal *cr, const RefList *full, int verbose, int serial, struct rf_priv *residual_f_priv) @@ -666,6 +610,61 @@ static gsl_multimin_fminimizer *setup_minimiser(Crystal *cr, const RefList *full } +static void write_gridscan(Crystal *cr, const RefList *full, + int cycle, int serial) +{ + FILE *fh; + char fn[64]; + char ins[5]; + const enum gparam par1 = GPARAM_ANG1; + const enum gparam par2 = GPARAM_WAVELENGTH; + gsl_multimin_fminimizer *min; + struct rf_priv priv; + + min = setup_minimiser(cr, full, 0, serial, &priv); + + if ( cycle >= 0 ) { + snprintf(ins, 4, "%i", cycle); + } else { + ins[0] = 'F'; + ins[1] = '\0'; + } + + snprintf(fn, 63, "pr-logs/grid-crystal%i-cycle%s.dat", serial, ins); + fh = fopen(fn, "w"); + if ( fh != NULL ) { + double v1, v2; + fprintf(fh, "%e %e %s\n", + -5.0*get_scale(par1)+get_initial_param(cr, par1), + 5.0*get_scale(par1)+get_initial_param(cr, par1), + get_label(par1)); + fprintf(fh, "%e %e %s\n", + -5.0*get_scale(par2)+get_initial_param(cr, par2), + 5.0*get_scale(par2)+get_initial_param(cr, par2), + get_label(par2)); + for ( v2=-5.0; v2<=5.0; v2+=0.2 ) { + int first=1; + for ( v1=-5.0; v1<=5.0; v1+=0.2 ) { + double res; + gsl_vector_set(min->x, 0, v1); + gsl_vector_set(min->x, 3, v2); + res = residual_f(min->x, &priv); + if ( !first ) fprintf(fh, " "); + first = 0; + fprintf(fh, "%e", res); + } + fprintf(fh, "\n"); + } + } + fclose(fh); + + gsl_multimin_fminimizer_free(min); + gsl_vector_free(priv.initial); + gsl_vector_free(priv.vals); + gsl_vector_free(priv.step); +} + + static void do_pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel, int verbose, int serial, int cycle) @@ -713,7 +712,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full, char fn[64]; - write_gridscan(serial, cr, cycle, min, &priv); + write_gridscan(cr, full, cycle, serial); snprintf(fn, 63, "-crystal%i", serial); write_specgraph(full, cr, cycle, fn); |