diff options
Diffstat (limited to 'src')
-rw-r--r-- | src/process_hkl.c | 17 | ||||
-rw-r--r-- | src/symmetry.c | 75 | ||||
-rw-r--r-- | src/symmetry.h | 5 |
3 files changed, 89 insertions, 8 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index deeb77f5..86bb92cd 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -26,6 +26,7 @@ #include "sfac.h" #include "reflections.h" #include "likelihood.h" +#include "symmetry.h" /* Number of divisions for R vs |q| graphs */ @@ -188,21 +189,25 @@ static void process_reflections(double *ref, unsigned int *counts, static void merge_pattern(double *model, const double *new, unsigned int *model_counts, - ReflItemList *items, int mo, int sum) + ReflItemList *items, int mo, int sum, + const char *symm) { int i; for ( i=0; i<num_items(items); i++ ) { double intensity; + signed int hs, ks, ls; signed int h, k, l; struct refl_item *item; item = get_item(items, i); - h = item->h; - k = item->k; - l = item->l; + hs = item->h; + ks = item->k; + ls = item->l; + + get_asymm(hs, ks, ls, &h, &k, &l, symm); intensity = lookup_intensity(new, h, k, l); @@ -268,7 +273,7 @@ int main(int argc, char *argv[]) {"sum", 0, &config_sum, 1}, {"detwin", 0, &config_detwin, 1}, {"scale", 0, &config_scale, 1}, - {"symmetry", 0, NULL, 'y'}, + {"symmetry", 1, NULL, 'y'}, {"pdb", 1, NULL, 'p'}, {0, 0, NULL, 0} }; @@ -413,7 +418,7 @@ int main(int argc, char *argv[]) /* Start of second or later pattern */ merge_pattern(model, new_pattern, model_counts, - items, config_maxonly, config_sum); + items, config_maxonly, config_sum, sym); if ( (trueref != NULL) && config_every && (n_patterns % config_every == 0) ) { diff --git a/src/symmetry.c b/src/symmetry.c index 7a6a5ed6..913e887f 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -18,6 +18,79 @@ #include <stdio.h> #include <math.h> -void apply_symmetry(double ref, unsigned int *counts, const char *sym) +#include "utils.h" + + +/* Conditions for a reflection to be in the asymmetric unit cell */ +#define COND_1(h, k, l) (1) +#define COND_6MMM(h, k, i, l) ( (h>=0) && (k>=0) && (l>=0) && ((h>k)||((h==0)&&(k==0))) ) + + +/* Macros for checking the above conditions and returning if satisfied */ +#define CHECK_COND_FOURIDX(h, k, i, l, cond) \ + if ( COND_##cond((h), (k), (i), (l)) ) { \ + *hp = (h); *kp = (k); *lp = (l); \ + return; \ + } + +#define CHECK_COND_THREEIDX(h, k, l, cond) \ + if ( COND_##cond((h), (k), (l)) ) { \ + *hp = (h); *kp = (k); *lp = (l); \ + return; \ + } + + +/* Abort macro if no match found */ +#define SYM_ABORT \ + ERROR("No match in %s for %i %i %i\n", sym, h, k, l); \ + abort(); + + +void get_asymm(signed int h, signed int k, signed int l, + signed int *hp, signed int *kp, signed int *lp, + const char *sym) { + if ( strcmp(sym, "1") == 0 ) { + CHECK_COND_THREEIDX(h, k, l, 1); + SYM_ABORT; + } + + if ( strcmp(sym, "6/mmm") == 0 ) { + + const signed int i = h+k; + + CHECK_COND_FOURIDX(h, k, i, l, 6MMM); + CHECK_COND_FOURIDX(h, i, k, l, 6MMM); + CHECK_COND_FOURIDX(k, h, i, l, 6MMM); + CHECK_COND_FOURIDX(k, i, h, l, 6MMM); + CHECK_COND_FOURIDX(i, h, k, l, 6MMM); + CHECK_COND_FOURIDX(i, k, h, l, 6MMM); + + CHECK_COND_FOURIDX(h, k, i, -l, 6MMM); + CHECK_COND_FOURIDX(h, i, k, -l, 6MMM); + CHECK_COND_FOURIDX(k, h, i, -l, 6MMM); + CHECK_COND_FOURIDX(k, i, h, -l, 6MMM); + CHECK_COND_FOURIDX(i, h, k, -l, 6MMM); + CHECK_COND_FOURIDX(i, k, h, -l, 6MMM); + + CHECK_COND_FOURIDX(-h, -k, -i, l, 6MMM); + CHECK_COND_FOURIDX(-h, -i, -k, l, 6MMM); + CHECK_COND_FOURIDX(-k, -h, -i, l, 6MMM); + CHECK_COND_FOURIDX(-k, -i, -h, l, 6MMM); + CHECK_COND_FOURIDX(-i, -h, -k, l, 6MMM); + CHECK_COND_FOURIDX(-i, -k, -h, l, 6MMM); + + CHECK_COND_FOURIDX(-h, -k, -i, -l, 6MMM); + CHECK_COND_FOURIDX(-h, -i, -k, -l, 6MMM); + CHECK_COND_FOURIDX(-k, -h, -i, -l, 6MMM); + CHECK_COND_FOURIDX(-k, -i, -h, -l, 6MMM); + CHECK_COND_FOURIDX(-i, -h, -k, -l, 6MMM); + CHECK_COND_FOURIDX(-i, -k, -h, -l, 6MMM); + + SYM_ABORT; /* Should never reach here */ + + } + + ERROR("Unknown point group '%s'\n", sym); + abort(); } diff --git a/src/symmetry.h b/src/symmetry.h index de061a63..f1b6b127 100644 --- a/src/symmetry.h +++ b/src/symmetry.h @@ -17,6 +17,9 @@ #include <config.h> #endif -extern void apply_symmetry(double ref, unsigned int *counts, const char *sym); + +extern void get_asymm(signed int h, signed int k, signed int l, + signed int *hp, signed int *kp, signed int *lp, + const char *sym); #endif /* SYMMETRY_H */ |