From fbd0ad07cf2bcdc7d48e6b5bc0f4b37c9f7e9817 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Fri, 24 Jun 2011 11:40:20 +0200 Subject: Add "-u" (unity scaling) option to compare_hkl --- src/statistics.c | 117 ++++++++++++++++++++++++++++++------------------------- 1 file changed, 63 insertions(+), 54 deletions(-) (limited to 'src/statistics.c') diff --git a/src/statistics.c b/src/statistics.c index 2312c4a7..791952b8 100644 --- a/src/statistics.c +++ b/src/statistics.c @@ -376,7 +376,8 @@ static double calc_r(double scale, void *params) } -static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom) +static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom, + int u) { gsl_function F; gsl_min_fminimizer *s; @@ -389,57 +390,65 @@ static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom) rp.arr2 = arr2; rp.fom = fom; - F.function = &calc_r; - F.params = &rp; + if ( u ) { - s = gsl_min_fminimizer_alloc(gsl_min_fminimizer_brent); + scale = 1.0; - /* Initial guess */ - switch ( fom ) { - case R_1_ZERO : - case R_1_IGNORE : - case R_DIFF_ZERO : - case R_DIFF_IGNORE : - scale = stat_scale_sqrti(list1, arr2); - break; - case R_2 : - case R_1_I : - case R_DIFF_INTENSITY : - scale = stat_scale_intensity(list1, arr2); - break; - } - //STATUS("Initial scale factor estimate: %5.2e\n", scale); - - /* Probably within an order of magnitude either side */ - gsl_min_fminimizer_set(s, &F, scale, scale/10.0, scale*10.0); + } else { - do { + F.function = &calc_r; + F.params = &rp; - double lo, up; + s = gsl_min_fminimizer_alloc(gsl_min_fminimizer_brent); - /* Iterate */ - if ( gsl_min_fminimizer_iterate(s) ) { - ERROR("Failed to find scale factor.\n"); - return NAN; + /* Initial guess */ + switch ( fom ) { + case R_1_ZERO : + case R_1_IGNORE : + case R_DIFF_ZERO : + case R_DIFF_IGNORE : + scale = stat_scale_sqrti(list1, arr2); + break; + case R_2 : + case R_1_I : + case R_DIFF_INTENSITY : + scale = stat_scale_intensity(list1, arr2); + break; } + //STATUS("Initial scale factor estimate: %5.2e\n", scale); - /* Get the current estimate */ - scale = gsl_min_fminimizer_x_minimum(s); - lo = gsl_min_fminimizer_x_lower(s); - up = gsl_min_fminimizer_x_upper(s); + /* Probably within an order of magnitude either side */ + gsl_min_fminimizer_set(s, &F, scale, scale/10.0, scale*10.0); - /* Check for convergence */ - status = gsl_min_test_interval(lo, up, 0.001, 0.0); + do { - iter++; + double lo, up; - } while ( status == GSL_CONTINUE ); + /* Iterate */ + if ( gsl_min_fminimizer_iterate(s) ) { + ERROR("Failed to find scale factor.\n"); + return NAN; + } - if (status != GSL_SUCCESS) { - ERROR("Scale factor minimisation failed.\n"); - } + /* Get the current estimate */ + scale = gsl_min_fminimizer_x_minimum(s); + lo = gsl_min_fminimizer_x_lower(s); + up = gsl_min_fminimizer_x_upper(s); + + /* Check for convergence */ + status = gsl_min_test_interval(lo, up, 0.001, 0.0); + + iter++; + + } while ( status == GSL_CONTINUE ); - gsl_min_fminimizer_free(s); + if ( status != GSL_SUCCESS ) { + ERROR("Scale factor minimisation failed.\n"); + } + + gsl_min_fminimizer_free(s); + + } //STATUS("Final scale factor: %5.2e\n", scale); *scalep = scale; @@ -447,45 +456,45 @@ static double r_minimised(RefList *list1, double *arr2, double *scalep, int fom) } -double stat_r1_ignore(RefList *list1, double *arr2, double *scalep) +double stat_r1_ignore(RefList *list1, double *arr2, double *scalep, int u) { - return r_minimised(list1, arr2, scalep, R_1_IGNORE); + return r_minimised(list1, arr2, scalep, R_1_IGNORE, u); } -double stat_r1_zero(RefList *list1, double *arr2, double *scalep) +double stat_r1_zero(RefList *list1, double *arr2, double *scalep, int u) { - return r_minimised(list1, arr2, scalep, R_1_ZERO); + return r_minimised(list1, arr2, scalep, R_1_ZERO, u); } -double stat_r2(RefList *list1, double *arr2, double *scalep) +double stat_r2(RefList *list1, double *arr2, double *scalep, int u) { - return r_minimised(list1, arr2, scalep, R_2); + return r_minimised(list1, arr2, scalep, R_2, u); } -double stat_r1_i(RefList *list1, double *arr2, double *scalep) +double stat_r1_i(RefList *list1, double *arr2, double *scalep, int u) { - return r_minimised(list1, arr2, scalep, R_1_I); + return r_minimised(list1, arr2, scalep, R_1_I, u); } -double stat_rdiff_zero(RefList *list1, double *arr2, double *scalep) +double stat_rdiff_zero(RefList *list1, double *arr2, double *scalep, int u) { - return r_minimised(list1, arr2, scalep, R_DIFF_ZERO); + return r_minimised(list1, arr2, scalep, R_DIFF_ZERO, u); } -double stat_rdiff_ignore(RefList *list1, double *arr2, double *scalep) +double stat_rdiff_ignore(RefList *list1, double *arr2, double *scalep, int u) { - return r_minimised(list1, arr2, scalep, R_DIFF_IGNORE); + return r_minimised(list1, arr2, scalep, R_DIFF_IGNORE, u); } -double stat_rdiff_intensity(RefList *list1, double *arr2, double *scalep) +double stat_rdiff_intensity(RefList *list1, double *arr2, double *scalep, int u) { - return r_minimised(list1, arr2, scalep, R_DIFF_INTENSITY); + return r_minimised(list1, arr2, scalep, R_DIFF_INTENSITY, u); } -- cgit v1.2.3