static void scan_partialities(RefList *reflections, RefList *compare,
int *valid, long double *vals[3], int idx,
PartialityModel pmodel)
{
int i;
Reflection *refl;
RefListIterator *iter;
i = 0;
for ( refl = first_refl(reflections, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
signed int h, k, l;
Reflection *refl2;
double rlow, rhigh, p;
get_indices(refl, &h, &k, &l);
refl2 = find_refl(compare, h, k, l);
if ( refl2 == NULL ) {
valid[i] = 0;
i++;
continue;
}
get_partial(refl2, &rlow, &rhigh, &p);
vals[idx][i] = p;
if ( unlikely(p < 0.0) ) {
ERROR("Negative partiality! %3i %3i %3i %f\n",
h, k, l, p);
}
i++;
}
}
static void scan_partialities(RefList *reflections, RefList *compare,
int *valid, long double *vals[3], int idx)
{
int i;
Reflection *refl;
RefListIterator *iter;
i = 0;
for ( refl = first_refl(reflections, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
signed int h, k, l;
Reflection *refl2;
get_indices(refl, &h, &k, &l);
refl2 = find_refl(compare, h, k, l);
if ( refl2 == NULL ) {
valid[i] = 0;
i++;
continue;
}
vals[idx][i] = get_lorentz(refl2);
i++;
}
}
static double guide_dev(Crystal *cr, const RefList *full)
{
double dev = 0.0;
/* For each reflection */
Reflection *refl;
RefListIterator *iter;
for ( refl = first_refl(crystal_get_reflections(cr), &iter);
refl != NULL;
refl = next_refl(refl, iter) ) {
double G, p;
signed int h, k, l;
Reflection *full_version;
double I_full, I_partial;
if ( (get_intensity(refl) < 3.0*get_esd_intensity(refl))
|| (get_partiality(refl) < MIN_PART_REFINE) ) continue;
get_indices(refl, &h, &k, &l);
assert((h!=0) || (k!=0) || (l!=0));
full_version = find_refl(full, h, k, l);
if ( full_version == NULL ) continue;
/* Some reflections may have recently become scalable, but
* scale_intensities() might not yet have been called, so the
* full version may not have been calculated yet. */
G = crystal_get_osf(cr);
p = get_partiality(refl);
I_partial = get_intensity(refl);
I_full = get_intensity(full_version);
//STATUS("%3i %3i %3i %5.2f %5.2f %5.2f %5.2f %5.2f\n",
// h, k, l, G, p, I_partial, I_full,
// I_partial - p*G*I_full);
dev += pow(I_partial - p*G*I_full, 2.0);
}
return dev;
}
static struct flist *asymm_and_merge(RefList *in, const SymOpList *sym,
UnitCell *cell, double rmin, double rmax,
SymOpList *amb)
{
Reflection *refl;
RefListIterator *iter;
RefList *asym;
struct flist *f;
int n;
asym = reflist_new();
if ( asym == NULL ) return NULL;
for ( refl = first_refl(in, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
signed int h, k, l;
signed int ha, ka, la;
Reflection *cr;
double res;
get_indices(refl, &h, &k, &l);
if ( cell == NULL ) {
ERROR("Can't calculate resolution cutoff - no cell\n");
} else {
res = 2.0*resolution(cell, h, k, l);
if ( res < rmin ) continue;
if ( res > rmax ) continue;
}
get_asymm(sym, h, k, l, &ha, &ka, &la);
if ( amb != NULL ) {
signed int hr, kr, lr;
signed int hra, kra, lra;
get_equiv(amb, NULL, 0, ha, ka, la, &hr, &kr, &lr);
get_asymm(sym, hr, kr, lr, &hra, &kra, &lra);
/* Skip twin-proof reflections */
if ( (ha==hra) && (ka==kra) && (la==lra) ) {
//STATUS("%i %i %i is twin proof\n", h, k, l);
continue;
}
}
cr = find_refl(asym, ha, ka, la);
if ( cr == NULL ) {
cr = add_refl(asym, ha, ka, la);
assert(cr != NULL);
copy_data(cr, refl);
} else {
const double i = get_intensity(cr);
const int r = get_redundancy(cr);
set_intensity(cr, (r*i + get_intensity(refl))/(r+1));
set_redundancy(cr, r+1);
}
}
f = malloc(sizeof(struct flist));
if ( f == NULL ) {
ERROR("Failed to allocate flist\n");
return NULL;
}
n = num_reflections(asym);
f->s = malloc(n*sizeof(unsigned int));
f->s_reidx = malloc(n*sizeof(unsigned int));
f->i = malloc(n*sizeof(float));
f->i_reidx = malloc(n*sizeof(float));
if ( (f->s == NULL) || (f->i == NULL)
|| (f->s_reidx == NULL) || (f->i_reidx == NULL) ) {
ERROR("Failed to allocate flist\n");
return NULL;
}
f->n = 0;
for ( refl = first_refl(asym, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
signed int h, k, l;
get_indices(refl, &h, &k, &l);
f->s[f->n] = SERIAL(h, k, l);
f->i[f->n] = get_intensity(refl);
f->n++;
}
assert(f->n == n);
if ( amb != NULL ) {
RefList *reidx = reflist_new();
if ( reidx == NULL ) return NULL;
for ( refl = first_refl(asym, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
signed int h, k, l;
signed int hr, kr, lr;
signed int hra, kra, lra;
Reflection *cr;
get_indices(refl, &h, &k, &l);
get_equiv(amb, NULL, 0, h, k, l, &hr, &kr, &lr);
get_asymm(sym, hr, kr, lr, &hra, &kra, &lra);
cr = add_refl(reidx, hra, kra, lra);
copy_data(cr, refl);
}
n = 0;
for ( refl = first_refl(reidx, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
signed int h, k, l;
get_indices(refl, &h, &k, &l);
f->s_reidx[n] = SERIAL(h, k, l);
f->i_reidx[n++] = get_intensity(refl);
}
reflist_free(reidx);
}
reflist_free(asym);
return f;
}
static int test_lists(int num_items)
{
struct refltemp *check;
RefList *list;
int i;
signed int h, k, l;
Reflection *refl;
RefListIterator *iter;
check = malloc(num_items * sizeof(struct refltemp));
list = reflist_new();
h = RANDOM_INDEX;
k = RANDOM_INDEX;
l = RANDOM_INDEX;
for ( i=0; i<num_items; i++ ) {
int j;
int num;
if ( random() > RAND_MAX/2 ) {
h = RANDOM_INDEX;
k = RANDOM_INDEX;
l = RANDOM_INDEX;
} /* else use the same as last time */
/* Count the number of times this reflection appeared before */
num = 1;
for ( j=0; j<i; j++ ) {
if ( (check[j].h == h)
&& (check[j].k == k)
&& (check[j].l == l) ) {
num++;
}
}
/* Update all copies with this number */
for ( j=0; j<i; j++ ) {
if ( (check[j].h == h)
&& (check[j].k == k)
&& (check[j].l == l) ) {
check[j].num = num;
}
}
add_refl(list, h, k, l);
check[i].h = h;
check[i].k = k;
check[i].l = l;
check[i].num = num;
check[i].found = 0;
}
printf("Created %i items, num_reflections is %i, tree depth is %i\n",
num_items, num_reflections(list), tree_depth(list));
/* Iterate over the list and check we find everything */
int count = 0;
for ( refl = first_refl(list, &iter);
refl != NULL;
refl = next_refl(refl, iter) ) {
signed int h, k, l;
get_indices(refl, &h, &k, &l);
for ( i=0; i<num_items; i++ ) {
if ( (check[i].h == h)
&& (check[i].k == k)
&& (check[i].l == l)
&& (check[i].found == 0) ) {
check[i].found = 1;
break;
}
}
count++;
}
if ( count != num_reflections(list) ) {
fprintf(stderr, "num_reflections gave %i, iteration gave %i\n",
num_reflections(list), count);
return 1;
}
for ( i=0; i<num_items; i++ ) {
if ( check[i].found == 0 ) {
Reflection *test;
fprintf(stderr, "Iteration didn't find %3i %3i %3i %i\n",
check[i].h, check[i].k, check[i].l, i);
test = find_refl(list, check[i].h, check[i].k,
check[i].l);
if ( test == NULL ) {
fprintf(stderr, "Not in list\n");
} else {
fprintf(stderr, "But found in list.\n");
}
return 1;
}
}
/* Check that all the reflections can be found */
for ( i=0; i<num_items; i++ ) {
signed int h, k, l;
Reflection *refl;
h = check[i].h;
k = check[i].k;
l = check[i].l;
refl = find_refl(list, h, k, l);
if ( refl == NULL ) {
fprintf(stderr, "Couldn't find %3i %3i %3i\n", h, k, l);
return 1;
}
}
reflist_free(list);
free(check);
return 0;
}
/* Perform one cycle of post refinement on 'image' against 'full' */
static double pr_iterate(Crystal *cr, const RefList *full,
PartialityModel pmodel, int *n_filtered)
{
gsl_matrix *M;
gsl_vector *v;
gsl_vector *shifts;
int param;
Reflection *refl;
RefListIterator *iter;
RefList *reflections;
double max_shift;
int nref = 0;
const int verbose = 0;
int num_params = 0;
enum gparam rv[32];
*n_filtered = 0;
/* If partiality model is anything other than "unity", refine all the
* geometrical parameters */
if ( pmodel != PMODEL_UNITY ) {
rv[num_params++] = GPARAM_ASX;
rv[num_params++] = GPARAM_ASY;
rv[num_params++] = GPARAM_ASZ;
rv[num_params++] = GPARAM_BSX;
rv[num_params++] = GPARAM_BSY;
rv[num_params++] = GPARAM_BSZ;
rv[num_params++] = GPARAM_CSX;
rv[num_params++] = GPARAM_CSY;
rv[num_params++] = GPARAM_CSZ;
}
STATUS("Refining %i parameters.\n", num_params);
reflections = crystal_get_reflections(cr);
M = gsl_matrix_calloc(num_params, num_params);
v = gsl_vector_calloc(num_params);
/* Construct the equations, one per reflection in this image */
for ( refl = first_refl(reflections, &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
signed int ha, ka, la;
double I_full, delta_I;
double w;
double I_partial;
int k;
double p, l;
Reflection *match;
double gradients[num_params];
/* Find the full version */
get_indices(refl, &ha, &ka, &la);
match = find_refl(full, ha, ka, la);
if ( match == NULL ) continue;
if ( (get_intensity(refl) < 3.0*get_esd_intensity(refl))
|| (get_partiality(refl) < MIN_PART_REFINE)
|| (get_redundancy(match) < 2) ) continue;
I_full = get_intensity(match);
/* Actual measurement of this reflection from this pattern? */
I_partial = get_intensity(refl) / crystal_get_osf(cr);
p = get_partiality(refl);
l = get_lorentz(refl);
/* Calculate the weight for this reflection */
w = pow(get_esd_intensity(refl), 2.0);
w += l * p * I_full * pow(get_esd_intensity(match), 2.0);
w = pow(w, -1.0);
/* Calculate all gradients for this reflection */
for ( k=0; k<num_params; k++ ) {
gradients[k] = p_gradient(cr, rv[k], refl, pmodel) * l;
}
for ( k=0; k<num_params; k++ ) {
int g;
double v_c, v_curr;
for ( g=0; g<num_params; g++ ) {
double M_c, M_curr;
/* Matrix is symmetric */
if ( g > k ) continue;
M_c = gradients[g] * gradients[k];
M_c *= w * pow(I_full, 2.0);
M_curr = gsl_matrix_get(M, k, g);
gsl_matrix_set(M, k, g, M_curr + M_c);
gsl_matrix_set(M, g, k, M_curr + M_c);
}
delta_I = I_partial - (l * p * I_full);
v_c = w * delta_I * I_full * gradients[k];
v_curr = gsl_vector_get(v, k);
gsl_vector_set(v, k, v_curr + v_c);
}
nref++;
}
if ( verbose ) {
STATUS("The original equation:\n");
show_matrix_eqn(M, v);
}
//STATUS("%i reflections went into the equations.\n", nref);
if ( nref == 0 ) {
crystal_set_user_flag(cr, 2);
gsl_matrix_free(M);
gsl_vector_free(v);
return 0.0;
}
max_shift = 0.0;
shifts = solve_svd(v, M, n_filtered, verbose);
if ( shifts != NULL ) {
for ( param=0; param<num_params; param++ ) {
double shift = gsl_vector_get(shifts, param);
apply_shift(cr, rv[param], shift);
//STATUS("Shift %i: %e\n", param, shift);
if ( fabs(shift) > max_shift ) max_shift = fabs(shift);
}
} else {
crystal_set_user_flag(cr, 3);
}
gsl_matrix_free(M);
gsl_vector_free(v);
gsl_vector_free(shifts);
return max_shift;
}