diff options
| -rw-r--r-- | doc/man/process_hkl.1 | 4 | ||||
| -rw-r--r-- | src/process_hkl.c | 44 |
2 files changed, 31 insertions, 17 deletions
diff --git a/doc/man/process_hkl.1 b/doc/man/process_hkl.1 index db191d4b..76c7505e 100644 --- a/doc/man/process_hkl.1 +++ b/doc/man/process_hkl.1 @@ -99,6 +99,10 @@ calculating 'powder' patterns. Output the maximum intensity for each reflection rather than the mean value of all intensities. This is usually not useful. +.PD 0 +.IP \fB--no-polarisation\fR +.PD +Disable the polarisation correction. .SH CHOICE OF POINT GROUP FOR MERGING diff --git a/src/process_hkl.c b/src/process_hkl.c index 26abfd4f..f9e9af99 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -73,6 +73,7 @@ static void show_help(const char *s) " model.\n" " --reference=<file> Compare against intensities from <file> when\n" " scaling. \n" +" --no-polarisation Disable polarisation correction.\n" ); } @@ -170,7 +171,8 @@ static double scale_intensities(RefList *reference, RefList *new, static int merge_pattern(RefList *model, struct image *new, RefList *reference, const SymOpList *sym, double *hist_vals, signed int hist_h, - signed int hist_k, signed int hist_l, int *hist_n) + signed int hist_k, signed int hist_l, int *hist_n, + int config_nopolar) { Reflection *refl; RefListIterator *iter; @@ -214,19 +216,23 @@ static int merge_pattern(RefList *model, struct image *new, RefList *reference, intensity = scale * get_intensity(refl); - /* Polarisation correction assuming 100% polarisation along the - * x direction */ - xl = h*asx + k*bsx + l*csx; - yl = h*asy + k*bsy + l*csy; - zl = h*asz + k*bsz + l*csz; + if ( !config_nopolar ) { - ool = 1.0 / new->lambda; - tt = angle_between(0.0, 0.0, 1.0, xl, yl, zl+ool); - phi = atan2(yl, xl); - pa = pow(sin(phi)*sin(tt), 2.0); - pb = pow(cos(tt), 2.0); - pol = 1.0 - 2.0*(1.0-pa) + (1.0+pb); - intensity /= pol; + /* Polarisation correction assuming 100% polarisation + * along the x direction */ + xl = h*asx + k*bsx + l*csx; + yl = h*asy + k*bsy + l*csy; + zl = h*asz + k*bsz + l*csz; + + ool = 1.0 / new->lambda; + tt = angle_between(0.0, 0.0, 1.0, xl, yl, zl+ool); + phi = atan2(yl, xl); + pa = pow(sin(phi)*sin(tt), 2.0); + pb = pow(cos(tt), 2.0); + pol = 1.0 - 2.0*(1.0-pa) + (1.0+pb); + intensity /= pol; + + } cur_intensity = get_intensity(model_version); set_intensity(model_version, cur_intensity + intensity); @@ -258,7 +264,7 @@ static void merge_all(FILE *fh, RefList *model, RefList *reference, int n_total_patterns, double *hist_vals, signed int hist_h, signed int hist_k, signed int hist_l, - int *hist_i) + int *hist_i, int config_nopolar) { int rval; int n_patterns = 0; @@ -289,7 +295,7 @@ static void merge_all(FILE *fh, RefList *model, RefList *reference, r = merge_pattern(model, &image, reference, sym, hist_vals, hist_h, hist_k, hist_l, - hist_i); + hist_i, config_nopolar); if ( r == 0 ) n_used++; @@ -355,6 +361,7 @@ int main(int argc, char *argv[]) int hist_i; int space_for_hist = 0; char *histo_params = NULL; + int config_nopolar = 0; /* Long options */ const struct option longopts[] = { @@ -367,6 +374,8 @@ int main(int argc, char *argv[]) {"start-after", 1, NULL, 'f'}, {"sum", 0, &config_sum, 1}, {"scale", 0, &config_scale, 1}, + {"no-polarisation", 0, &config_nopolar, 1}, + {"no-polarization", 0, &config_nopolar, 1}, {"symmetry", 1, NULL, 'y'}, {"histogram", 1, NULL, 'g'}, {"hist-parameters", 1, NULL, 'z'}, @@ -503,7 +512,7 @@ int main(int argc, char *argv[]) hist_i = 0; merge_all(fh, model, NULL, config_startafter, config_stopafter, sym, n_total_patterns, hist_vals, hist_h, hist_k, hist_l, - &hist_i); + &hist_i, config_nopolar); if ( ferror(fh) ) { ERROR("Stream read error.\n"); return 1; @@ -526,7 +535,8 @@ int main(int argc, char *argv[]) merge_all(fh, model, reference, config_startafter, config_stopafter, sym, n_total_patterns, - hist_vals, hist_h, hist_k, hist_l, &hist_i); + hist_vals, hist_h, hist_k, hist_l, &hist_i, + config_nopolar); if ( ferror(fh) ) { ERROR("Stream read error.\n"); |