Commit 823c38ca authored by Thomas White's avatar Thomas White
Browse files

process_hkl: Add merging figures of merit

parent 9d0df343
......@@ -58,6 +58,7 @@ static void show_help(const char *s)
" the default.\n"
" -g, --histogram=<h,k,l> Calculate the histogram of measurements for this\n"
" reflection.\n"
" --rmerge Calculate and report Rmerge and Rpim\n"
"\n"
" --scale Scale each pattern for best fit with the current\n"
" model.\n"
......@@ -205,7 +206,8 @@ static void merge_pattern(double *model, ReflItemList *observed,
ReflItemList *twins,
const char *holo, const char *mero, double *hist_vals,
signed int hist_h, signed int hist_k,
signed int hist_l, int *hist_n)
signed int hist_l, int *hist_n, double *devs,
double *tots, double *means)
{
int i;
int twin;
......@@ -249,6 +251,13 @@ static void merge_pattern(double *model, ReflItemList *observed,
}
}
if ( tots != NULL ) {
double m;
m = lookup_intensity(means, h, k, l);
integrate_intensity(tots, h, k, l, intensity);
integrate_intensity(devs, h, k, l, fabs(intensity-m));
}
/* Already seen this reflection in this pattern? Complain. */
if ( !find_item(sym_items, h, k, l) ) {
/* Add the asymmetric version of this reflection to our
......@@ -285,7 +294,7 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved,
ReflItemList *twins, const char *holo, const char *mero,
int n_total_patterns, double *hist_vals,
signed int hist_h, signed int hist_k, signed int hist_l,
int *hist_i)
int *hist_i, double *devs, double *tots, double *means)
{
char *rval;
float f0;
......@@ -334,7 +343,7 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved,
counts, config_maxonly,
twins, holo, mero,
hist_vals, hist_h, hist_k, hist_l,
hist_i);
hist_i, devs, tots, means);
if ( n_patterns == config_stopafter ) break;
......@@ -430,6 +439,7 @@ int main(int argc, char *argv[])
int config_stopafter = 0;
int config_sum = 0;
int config_scale = 0;
int config_rmerge = 0;
unsigned int n_total_patterns;
char *sym = NULL;
char *pdb = NULL;
......@@ -455,6 +465,7 @@ int main(int argc, char *argv[])
{"symmetry", 1, NULL, 'y'},
{"pdb", 1, NULL, 'p'},
{"histogram", 1, NULL, 'g'},
{"rmerge", 0, &config_rmerge, 1},
{0, 0, NULL, 0}
};
......@@ -500,6 +511,12 @@ int main(int argc, char *argv[])
}
if ( config_sum && config_rmerge ) {
ERROR("Options --sum and --rmerge do not make sense"
" together.\n");
return 1;
}
if ( filename == NULL ) {
ERROR("Please specify filename using the -i option\n");
return 1;
......@@ -578,11 +595,9 @@ int main(int argc, char *argv[])
merge_all(fh, &model, &observed, &counts,
config_maxonly, config_scale, config_sum, config_stopafter,
twins, holo, sym, n_total_patterns,
hist_vals, hist_h, hist_k, hist_l, &hist_i);
hist_vals, hist_h, hist_k, hist_l, &hist_i, NULL, NULL, NULL);
rewind(fh);
fclose(fh);
if ( hist_vals != NULL ) {
STATUS("%i %i %i was seen %i times.\n", hist_h, hist_k, hist_l,
hist_i);
......@@ -593,6 +608,53 @@ int main(int argc, char *argv[])
write_reflections(output, observed, model, NULL, counts, cell);
}
if ( config_rmerge ) {
double *devs = new_list_intensity();
double *tots = new_list_intensity();
double total_dev = 0.0;
double total_tot = 0.0;
double total_pdev = 0.0;
double total_rdev = 0.0;
int i;
STATUS("Extra pass to calculate figures of merit...\n");
rewind(fh);
merge_all(fh, &model, &observed, &counts,
config_maxonly, config_scale, 0,
config_stopafter, twins, holo, sym, n_total_patterns,
NULL, 0, 0, 0, NULL, devs, tots, model);
for ( i=0; i<num_items(observed); i++ ) {
struct refl_item *it;
signed int h, k, l;
double dev;
unsigned int count;
it = get_item(observed, i);
h = it->h; k = it->k, l = it->l;
dev = lookup_intensity(devs, h, k, l);
count = lookup_count(counts, h, k, l);
if ( count < 2 ) continue;
total_dev += dev;
total_pdev += sqrt(1.0/(count-1.0))*dev;
total_rdev += sqrt(count/(count-1.0))*dev;
total_tot += lookup_intensity(tots, h, k, l);
}
STATUS("Rmerge = %f%%\n", 100.0*total_dev/total_tot);
STATUS(" Rpim = %f%%\n", 100.0*total_pdev/total_tot);
STATUS(" Rrim = %f%%\n", 100.0*total_rdev/total_tot);
}
fclose(fh);
free(sym);
free(model);
free(counts);
......
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