From f36e1844255e67615fc5a1c2450bb847652e7a72 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Mon, 20 Sep 2010 00:48:41 +0200 Subject: Add lots more FoMs --- src/compare_hkl.c | 39 ++++++++++++++++++++++++++++++++------- 1 file changed, 32 insertions(+), 7 deletions(-) (limited to 'src/compare_hkl.c') diff --git a/src/compare_hkl.c b/src/compare_hkl.c index ead7b062..272b1672 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -137,7 +137,7 @@ int main(int argc, char *argv[]) char *afile = NULL; char *bfile = NULL; char *sym = NULL; - double scale, scale_r2, R1, R2, Rdiff, pearson; + double scale, scale_r2, scale_rint, R1, R2, Rint, Rdiff, pearson; int i, ncom; ReflItemList *i1, *i2, *icommon; int config_luzzati = 0; @@ -245,14 +245,39 @@ int main(int argc, char *argv[]) STATUS("%i,%i reflections: %i in common\n", 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); + + R1 = stat_r1_ignore(ref1, ref2_transformed, icommon, &scale); + STATUS("R1 = %5.4f %% (scale=%5.2e) (ignoring negative intensities)\n", + R1*100.0, scale); + + R1 = stat_r1_zero(ref1, ref2_transformed, icommon, &scale); + STATUS("R1 = %5.4f %% (scale=%5.2e) (zeroing negative intensities)\n", + R1*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); + + Rint = stat_rint(ref1, ref2_transformed, icommon, &scale_rint); + STATUS("Rint = %5.4f %% (scale=%5.2e)\n", Rint*100.0, scale_rint); + + Rdiff = stat_rdiff_ignore(ref1, ref2_transformed, icommon, &scale); + STATUS("Rdiff = %5.4f %% (scale=%5.2e) (ignoring negative intensities)\n", + Rdiff*100.0, scale); + + Rdiff = stat_rdiff_zero(ref1, ref2_transformed, icommon, &scale); + STATUS("Rdiff = %5.4f %% (scale=%5.2e) (zeroing negative intensities)\n", + Rdiff*100.0, scale); + + pearson = stat_pearson_i(ref1, ref2_transformed, icommon); + STATUS("Pearson r(I) = %5.4f\n", pearson); + + pearson = stat_pearson_f_ignore(ref1, ref2_transformed, icommon); + STATUS("Pearson r(F) = %5.4f (ignoring negative intensities)\n", + pearson); + + pearson = stat_pearson_f_zero(ref1, ref2_transformed, icommon); + STATUS("Pearson r(F) = %5.4f (zeroing negative intensities)\n", + pearson); if ( config_luzzati ) { plot_luzzati(ref1, ref2_transformed, icommon, scale_r2, cell); -- cgit v1.2.3