Commit c3d72232 authored by Thomas White's avatar Thomas White
Browse files

compare_hkl: Configurability (sort of)

parent 29b4148c
......@@ -109,6 +109,10 @@ static void plot_shells(const double *ref1, const double *ref2,
/* Increase the max just a little bit */
rmax += 0.001e9;
/* FIXME: Fixed resolution shells */
rmin = 0.120e9;
rmax = 1.172e9;
total_vol = pow(rmax, 3.0) - pow(rmin, 3.0);
vol_per_shell = total_vol / NBINS;
rmins[0] = rmin;
......@@ -119,9 +123,14 @@ static void plot_shells(const double *ref1, const double *ref2,
r = vol_per_shell + pow(rmins[i-1], 3.0);
r = pow(r, 1.0/3.0);
/* Shells of constant volume */
rmaxs[i-1] = r;
rmins[i] = r;
/* Shells of constant thickness */
//rmins[i] = rmins[i-1] + (rmax-rmin)/NBINS;
//rmaxs[i-1] = rmins[i-1] + (rmax-rmin)/NBINS;
STATUS("Shell %i: %f to %f\n", i-1,
rmins[i-1]/1e9, rmaxs[i-1]/1e9);
......@@ -293,7 +302,7 @@ int main(int argc, char *argv[])
char *bfile = NULL;
char *sym = NULL;
double scale, scale_r2, scale_rdig, R1, R2, R1i, Rdiff, pearson;
double scale_rintint;
double scale_rintint, scale_r1i;
int i, ncom;
ReflItemList *i1, *i2, *icommon;
int config_shells = 0;
......@@ -448,7 +457,7 @@ int main(int argc, char *argv[])
R2 = stat_r2(ref1, ref2_transformed, icommon, &scale_r2);
STATUS("R2(I) = %5.4f %% (scale=%5.2e)\n", R2*100.0, scale_r2);
R1i = stat_r1_i(ref1, ref2_transformed, icommon, &scale);
R1i = stat_r1_i(ref1, ref2_transformed, icommon, &scale_r1i);
STATUS("R1(I) = %5.4f %% (scale=%5.2e)\n", R1i*100.0, scale);
Rdiff = stat_rdiff_ignore(ref1, ref2_transformed, icommon, &scale_rdig);
......
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