diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/compare_hkl.c | 10 | ||||
| -rw-r--r-- | src/statistics.c | 40 | ||||
| -rw-r--r-- | src/statistics.h | 2 |
3 files changed, 50 insertions, 2 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 959f1fed..ed8636fb 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -293,6 +293,7 @@ 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; int i, ncom; ReflItemList *i1, *i2, *icommon; int config_shells = 0; @@ -451,11 +452,16 @@ int main(int argc, char *argv[]) STATUS("R1(I) = %5.4f %% (scale=%5.2e)\n", R1i*100.0, scale); Rdiff = stat_rdiff_ignore(ref1, ref2_transformed, icommon, &scale_rdig); - STATUS("Rdiff(F) = %5.4f %% (scale=%5.2e) (ignoring negative intensities)\n", + STATUS("Rint(F) = %5.4f %% (scale=%5.2e) (ignoring negative intensities)\n", Rdiff*100.0, scale); Rdiff = stat_rdiff_zero(ref1, ref2_transformed, icommon, &scale); - STATUS("Rdiff(F) = %5.4f %% (scale=%5.2e) (zeroing negative intensities)\n", + STATUS("Rint(F) = %5.4f %% (scale=%5.2e) (zeroing negative intensities)\n", + Rdiff*100.0, scale); + + Rdiff = stat_rdiff_intensity(ref1, ref2_transformed, icommon, + &scale_rintint); + STATUS("Rint(I) = %5.4f %% (scale=%5.2e)\n", Rdiff*100.0, scale); pearson = stat_pearson_i(ref1, ref2_transformed, icommon); diff --git a/src/statistics.c b/src/statistics.c index 78b3f13e..d0d3ae85 100644 --- a/src/statistics.c +++ b/src/statistics.c @@ -38,6 +38,7 @@ enum { R_1_I, R_DIFF_ZERO, R_DIFF_IGNORE, + R_DIFF_INTENSITY, }; @@ -232,6 +233,35 @@ static double internal_r_i(const double *ref1, const double *ref2, } +static double internal_rdiff_intensity(const double *ref1, const double *ref2, + ReflItemList *items, double scale) +{ + double top = 0.0; + double bot = 0.0; + int i; + + for ( i=0; i<num_items(items); i++ ) { + + double i1, i2; + struct refl_item *it; + signed int h, k, l; + + it = get_item(items, i); + h = it->h; k = it->k; l = it->l; + + i1 = lookup_intensity(ref1, h, k, l); + i2 = lookup_intensity(ref2, h, k, l); + i2 *= scale; + + top += fabs(i1 - i2); + bot += i1 + i2; + + } + + return 2.0*top/bot; +} + + static double internal_rdiff_negstozero(const double *ref1, const double *ref2, ReflItemList *items, double scale) { @@ -319,6 +349,9 @@ static double calc_r(double scale, void *params) case R_DIFF_IGNORE : return internal_rdiff_ignorenegs(rp->ref1, rp->ref2, rp->items, scale); + case R_DIFF_INTENSITY : + return internal_rdiff_intensity(rp->ref1, rp->ref2, + rp->items, scale); } ERROR("No such FoM!\n"); @@ -356,6 +389,7 @@ static double r_minimised(const double *ref1, const double *ref2, break; case R_2 : case R_1_I : + case R_DIFF_INTENSITY : scale = stat_scale_intensity(ref1, ref2, items); break; } @@ -437,6 +471,12 @@ double stat_rdiff_ignore(const double *ref1, const double *ref2, } +double stat_rdiff_intensity(const double *ref1, const double *ref2, + ReflItemList *items, double *scalep) +{ + return r_minimised(ref1, ref2, items, scalep, R_DIFF_INTENSITY); +} + double stat_pearson_i(const double *ref1, const double *ref2, ReflItemList *items) { diff --git a/src/statistics.h b/src/statistics.h index 6a8efb50..18603357 100644 --- a/src/statistics.h +++ b/src/statistics.h @@ -37,6 +37,8 @@ extern double stat_rdiff_zero(const double *ref1, const double *ref2, ReflItemList *items, double *scalep); extern double stat_rdiff_ignore(const double *ref1, const double *ref2, ReflItemList *items, double *scalep); +extern double stat_rdiff_intensity(const double *ref1, const double *ref2, + ReflItemList *items, double *scalep); extern double stat_pearson_i(const double *ref1, const double *ref2, ReflItemList *items); |