diff options
| author | Thomas White <taw@physics.org> | 2010-10-15 17:30:40 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:03 +0100 |
| commit | c3d72232272bb143e4c68d02566100e6ac903518 (patch) | |
| tree | e80b2c17dd99e27f2a04438f100ddc3e4016c561 /src/compare_hkl.c | |
| parent | 29b4148c8f6435d680a8fdfd51d0cfd84a5aca12 (diff) | |
compare_hkl: Configurability (sort of)
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 13 |
1 files changed, 11 insertions, 2 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index ed8636fb..fa012236 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -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); |