diff options
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 23 |
1 files changed, 15 insertions, 8 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 4ab2dc70..02a85d2f 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -277,6 +277,7 @@ int main(int argc, char *argv[]) Reflection *refl1; RefListIterator *iter; double *arr2; + int config_unity = 0; /* Long options */ const struct option longopts[] = { @@ -291,7 +292,9 @@ int main(int argc, char *argv[]) }; /* Short options */ - while ((c = getopt_long(argc, argv, "ho:y:p:", longopts, NULL)) != -1) { + while ((c = getopt_long(argc, argv, "ho:y:p:u", + longopts, NULL)) != -1) + { switch (c) { case 'h' : @@ -310,6 +313,10 @@ int main(int argc, char *argv[]) pdb = strdup(optarg); break; + case 'u' : + config_unity = 1; + break; + case 0 : break; @@ -473,33 +480,33 @@ int main(int argc, char *argv[]) arr2 = intensities_from_list(list2_transformed); reflist_free(list2_transformed); - R1 = stat_r1_ignore(list1, arr2, &scale_r1fi); + R1 = stat_r1_ignore(list1, arr2, &scale_r1fi, config_unity); STATUS("R1(F) = %5.4f %% (scale=%5.2e)" " (ignoring negative intensities)\n", R1*100.0, scale_r1fi); - R1 = stat_r1_zero(list1, arr2, &scale_r1); + R1 = stat_r1_zero(list1, arr2, &scale_r1, config_unity); STATUS("R1(F) = %5.4f %% (scale=%5.2e)" " (zeroing negative intensities)\n", R1*100.0, scale_r1); - R2 = stat_r2(list1, arr2, &scale_r2); + R2 = stat_r2(list1, arr2, &scale_r2, config_unity); STATUS("R2(I) = %5.4f %% (scale=%5.2e)\n", R2*100.0, scale_r2); - R1i = stat_r1_i(list1, arr2, &scale_r1i); + R1i = stat_r1_i(list1, arr2, &scale_r1i, config_unity); STATUS("R1(I) = %5.4f %% (scale=%5.2e)\n", R1i*100.0, scale_r1i); - Rdiff = stat_rdiff_ignore(list1, arr2, &scale_rdig); + Rdiff = stat_rdiff_ignore(list1, arr2, &scale_rdig, config_unity); STATUS("Rint(F) = %5.4f %% (scale=%5.2e)" " (ignoring negative intensities)\n", Rdiff*100.0, scale_rdig); - Rdiff = stat_rdiff_zero(list1, arr2, &scale); + Rdiff = stat_rdiff_zero(list1, arr2, &scale, config_unity); STATUS("Rint(F) = %5.4f %% (scale=%5.2e)" " (zeroing negative intensities)\n", Rdiff*100.0, scale); - Rdiff = stat_rdiff_intensity(list1, arr2, &scale_rintint); + Rdiff = stat_rdiff_intensity(list1, arr2, &scale_rintint, config_unity); STATUS("Rint(I) = %5.4f %% (scale=%5.2e)\n", Rdiff*100.0, scale_rintint); |