static void calc_either_side(Crystal *cr, double incr_val,
int *valid, long double *vals[3], int refine,
PartialityModel pmodel)
{
RefList *compare;
struct image *image = crystal_get_image(cr);
if ( (refine != REF_DIV) ) {
Crystal *cr_new;
/* Crystal properties */
cr_new = new_shifted_crystal(cr, refine, -incr_val);
compare = find_intersections(image, cr_new, pmodel);
scan_partialities(crystal_get_reflections(cr), compare, valid,
vals, 0, pmodel);
cell_free(crystal_get_cell(cr_new));
crystal_free(cr_new);
reflist_free(compare);
cr_new = new_shifted_crystal(cr, refine, +incr_val);
compare = find_intersections(image, cr_new, pmodel);
scan_partialities(crystal_get_reflections(cr), compare, valid,
vals, 2, pmodel);
cell_free(crystal_get_cell(cr_new));
crystal_free(cr_new);
reflist_free(compare);
} else {
struct image im_moved;
/* "Image" properties */
im_moved = *image;
shift_parameter(&im_moved, refine, -incr_val);
compare = find_intersections(&im_moved, cr, pmodel);
scan_partialities(crystal_get_reflections(cr), compare,
valid, vals, 0, pmodel);
reflist_free(compare);
im_moved = *image;
shift_parameter(&im_moved, refine, +incr_val);
compare = find_intersections(&im_moved, cr, pmodel);
scan_partialities(crystal_get_reflections(cr), compare,
valid, vals, 2, pmodel);
reflist_free(compare);
}
}
static void calc_either_side(Crystal *cr, double incr_val,
int *valid, long double *vals[3], int refine,
PartialityModel pmodel)
{
RefList *compare;
struct image *image = crystal_get_image(cr);
struct image im_moved;
im_moved = *image;
shift_parameter(&im_moved, refine, -incr_val);
compare = find_intersections(&im_moved, cr, pmodel);
scan_partialities(crystal_get_reflections(cr), compare,
valid, vals, 0);
reflist_free(compare);
im_moved = *image;
shift_parameter(&im_moved, refine, +incr_val);
compare = find_intersections(&im_moved, cr, pmodel);
scan_partialities(crystal_get_reflections(cr), compare,
valid, vals, 2);
reflist_free(compare);
}
static double test_gradients(Crystal *cr, double incr_val, int refine,
const char *str, const char *file,
PartialityModel pmodel, int quiet, int plot)
{
Reflection *refl;
RefListIterator *iter;
long double *vals[3];
int i;
int *valid;
int nref;
int n_good, n_invalid, n_small, n_nan, n_bad;
RefList *reflections;
FILE *fh = NULL;
int ntot = 0;
double total = 0.0;
char tmp[32];
double *vec1;
double *vec2;
int n_line;
double cc;
reflections = find_intersections(crystal_get_image(cr), cr, pmodel);
crystal_set_reflections(cr, reflections);
nref = num_reflections(reflections);
if ( nref < 10 ) {
ERROR("Too few reflections found. Failing test by default.\n");
return 0.0;
}
vals[0] = malloc(nref*sizeof(long double));
vals[1] = malloc(nref*sizeof(long double));
vals[2] = malloc(nref*sizeof(long double));
if ( (vals[0] == NULL) || (vals[1] == NULL) || (vals[2] == NULL) ) {
ERROR("Couldn't allocate memory.\n");
return 0.0;
}
valid = malloc(nref*sizeof(int));
if ( valid == NULL ) {
ERROR("Couldn't allocate memory.\n");
return 0.0;
}
for ( i=0; i<nref; i++ ) valid[i] = 1;
scan_partialities(reflections, reflections, valid, vals, 1, pmodel);
calc_either_side(cr, incr_val, valid, vals, refine, pmodel);
if ( plot ) {
snprintf(tmp, 32, "gradient-test-%s.dat", file);
fh = fopen(tmp, "w");
}
vec1 = malloc(nref*sizeof(double));
vec2 = malloc(nref*sizeof(double));
if ( (vec1 == NULL) || (vec2 == NULL) ) {
ERROR("Couldn't allocate memory.\n");
return 0.0;
}
n_invalid = 0; n_good = 0;
n_nan = 0; n_small = 0; n_bad = 0; n_line = 0;
i = 0;
for ( refl = first_refl(reflections, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
long double grad1, grad2, grad;
double cgrad;
signed int h, k, l;
get_indices(refl, &h, &k, &l);
if ( !valid[i] ) {
n_invalid++;
i++;
} else {
double r1, r2, p;
grad1 = (vals[1][i] - vals[0][i]) / incr_val;
grad2 = (vals[2][i] - vals[1][i]) / incr_val;
grad = (grad1 + grad2) / 2.0;
i++;
cgrad = p_gradient(cr, refine, refl, pmodel);
get_partial(refl, &r1, &r2, &p);
if ( isnan(cgrad) ) {
n_nan++;
continue;
}
if ( plot ) {
fprintf(fh, "%e %Le\n", cgrad, grad);
}
vec1[n_line] = cgrad;
vec2[n_line] = grad;
n_line++;
if ( (fabs(cgrad) < 5e-8) && (fabs(grad) < 5e-8) ) {
n_small++;
continue;
}
total += fabs(cgrad - grad);
ntot++;
if ( !within_tolerance(grad, cgrad, 5.0)
|| !within_tolerance(cgrad, grad, 5.0) )
{
if ( !quiet ) {
STATUS("!- %s %3i %3i %3i"
" %10.2Le %10.2e ratio = %5.2Lf"
" %10.2e %10.2e\n",
str, h, k, l, grad, cgrad,
cgrad/grad, r1, r2);
}
n_bad++;
} else {
//STATUS("OK %s %3i %3i %3i"
// " %10.2Le %10.2e ratio = %5.2Lf"
// " %10.2e %10.2e\n",
// str, h, k, l, grad, cgrad, cgrad/grad,
// r1, r2);
n_good++;
}
}
}
STATUS("%3s: %3i within 5%%, %3i outside, %3i nan, %3i invalid, "
"%3i small. ", str, n_good, n_bad, n_nan, n_invalid, n_small);
if ( plot ) {
fclose(fh);
}
cc = gsl_stats_correlation(vec1, 1, vec2, 1, n_line);
STATUS("CC = %+f\n", cc);
return cc;
}
