Commit 6b1108c5 authored by Thomas White's avatar Thomas White
Browse files

compare_hkl: Add Luzzati plot

parent 3815343a
......@@ -28,6 +28,10 @@
#include "symmetry.h"
/* Number of bins for Luzzati plot */
#define NBINS (10)
static void show_help(const char *s)
{
printf("Syntax: %s [options] <file1.hkl> <file2.hkl>\n\n", s);
......@@ -41,6 +45,85 @@ static void show_help(const char *s)
}
static void plot_luzzati(const double *ref1, const double *ref2,
ReflItemList *items, double scale, UnitCell *cell)
{
double num[NBINS];
double den[NBINS];
double rmin, rmax, rstep;
int i;
FILE *fh;
if ( cell == NULL ) {
ERROR("Need the unit cell to plot the Luzzati plot.\n");
return;
}
fh = fopen("luzzati.dat", "w");
if ( fh == NULL ) {
ERROR("Couldn't open 'luzzati.dat'\n");
return;
}
for ( i=0; i<NBINS; i++ ) {
num[i] = 0.0;
den[i] = 0.0;
}
rmin = +INFINITY;
rmax = 0.0;
for ( i=0; i<num_items(items); i++ ) {
struct refl_item *it;
signed int h, k, l;
double res;
it = get_item(items, i);
h = it->h; k = it->k; l = it->l;
res = 2.0*resolution(cell, h, k, l);
if ( res > rmax ) rmax = res;
if ( res < rmin ) rmin = res;
}
rstep = (rmax-rmin) / NBINS;
for ( i=0; i<num_items(items); i++ ) {
struct refl_item *it;
signed int h, k, l;
double res;
int bin;
double i1, i2;
it = get_item(items, i);
h = it->h; k = it->k; l = it->l;
res = 2.0*resolution(cell, h, k, l);
bin = (res-rmin)/rstep;
i1 = lookup_intensity(ref1, h, k, l);
i2 = scale * lookup_intensity(ref2, h, k, l);
num[bin] += pow(i1 - i2, 2.0);
den[bin] += pow(i1, 2.0);
}
for ( i=0; i<NBINS; i++ ) {
double r2, cen;
cen = rmin + rstep*i + rstep/2.0;
r2 = sqrt(num[i]/den[i]);
fprintf(fh, "%f %f\n", cen/1.0e9, r2*100.0);
}
fclose(fh);
}
int main(int argc, char *argv[])
{
int c;
......@@ -53,15 +136,17 @@ int main(int argc, char *argv[])
char *afile = NULL;
char *bfile = NULL;
char *sym = NULL;
double scale, R1, R2, Rdiff, pearson;
double scale, scale_r2, R1, R2, Rdiff, pearson;
int i, ncom;
ReflItemList *i1, *i2, *icommon;
int config_luzzati = 0;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"output", 1, NULL, 'o'},
{"symmetry", 1, NULL, 'y'},
{"luzzati", 0, &config_luzzati, 1},
{0, 0, NULL, 0}
};
......@@ -149,13 +234,17 @@ int main(int argc, char *argv[])
num_items(i1), num_items(i2), ncom);
R1 = stat_r1(ref1, ref2_transformed, icommon, &scale);
STATUS("R1 = %5.4f %% (scale=%5.2e)\n", R1*100.0, scale);
R2 = stat_r2(ref1, ref2_transformed, icommon, &scale);
STATUS("R2 = %5.4f %% (scale=%5.2e)\n", R2*100.0, scale);
R2 = stat_r2(ref1, ref2_transformed, icommon, &scale_r2);
STATUS("R2 = %5.4f %% (scale=%5.2e)\n", R2*100.0, scale_r2);
Rdiff = stat_rdiff(ref1, ref2_transformed, icommon, &scale);
STATUS("Rdiff = %5.4f %% (scale=%5.2e)\n", Rdiff*100.0, scale);
pearson = stat_pearson(ref1, ref2_transformed, icommon);
STATUS("Pearson r = %5.4f\n", pearson);
if ( config_luzzati ) {
plot_luzzati(ref1, ref2_transformed, icommon, scale_r2, cell);
}
if ( outfile != NULL ) {
write_reflections(outfile, icommon, out, NULL, NULL, cell);
}
......
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