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-rw-r--r--src/Makefile.am3
-rw-r--r--src/Makefile.in7
-rw-r--r--src/render_hkl.c54
-rw-r--r--src/symmetry.c154
-rw-r--r--src/symmetry.h8
5 files changed, 148 insertions, 78 deletions
diff --git a/src/Makefile.am b/src/Makefile.am
index 259542fb..8d4cdec2 100644
--- a/src/Makefile.am
+++ b/src/Makefile.am
@@ -46,7 +46,8 @@ powder_plot_SOURCES = powder_plot.c cell.c utils.c image.c hdf5-file.c \
detector.c
powder_plot_LDADD = @LIBS@
-render_hkl_SOURCES = render_hkl.c cell.c reflections.c utils.c povray.c
+render_hkl_SOURCES = render_hkl.c cell.c reflections.c utils.c povray.c \
+ symmetry.c
render_hkl_LDADD = @LIBS@
calibrate_detector_SOURCES = calibrate_detector.c utils.c hdf5-file.c image.c \
diff --git a/src/Makefile.in b/src/Makefile.in
index 950b5789..5de55c96 100644
--- a/src/Makefile.in
+++ b/src/Makefile.in
@@ -108,7 +108,8 @@ am_process_hkl_OBJECTS = process_hkl.$(OBJEXT) sfac.$(OBJEXT) \
process_hkl_OBJECTS = $(am_process_hkl_OBJECTS)
process_hkl_DEPENDENCIES =
am_render_hkl_OBJECTS = render_hkl.$(OBJEXT) cell.$(OBJEXT) \
- reflections.$(OBJEXT) utils.$(OBJEXT) povray.$(OBJEXT)
+ reflections.$(OBJEXT) utils.$(OBJEXT) povray.$(OBJEXT) \
+ symmetry.$(OBJEXT)
render_hkl_OBJECTS = $(am_render_hkl_OBJECTS)
render_hkl_DEPENDENCIES =
DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir)
@@ -261,7 +262,9 @@ powder_plot_SOURCES = powder_plot.c cell.c utils.c image.c hdf5-file.c \
detector.c
powder_plot_LDADD = @LIBS@
-render_hkl_SOURCES = render_hkl.c cell.c reflections.c utils.c povray.c
+render_hkl_SOURCES = render_hkl.c cell.c reflections.c utils.c povray.c \
+ symmetry.c
+
render_hkl_LDADD = @LIBS@
calibrate_detector_SOURCES = calibrate_detector.c utils.c hdf5-file.c image.c \
filters.c peaks.c detector.c cell.c diffraction.c \
diff --git a/src/render_hkl.c b/src/render_hkl.c
index 06ac745d..106d1b58 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -26,6 +26,7 @@
#include "utils.h"
#include "reflections.h"
#include "povray.h"
+#include "symmetry.h"
static void show_help(const char *s)
@@ -55,6 +56,7 @@ static void render_za(UnitCell *cell, double *ref, unsigned int *c)
double csx, csy, csz;
signed int h, k;
float wh, ht;
+ const char *sym = "6/mmm";
wh = 1024;
ht = 1024;
@@ -94,22 +96,34 @@ static void render_za(UnitCell *cell, double *ref, unsigned int *c)
double u, v, intensity, res;
int ct;
+ int nequiv, p;
ct = lookup_count(c, h, k, 0);
if ( ct < 1 ) continue;
intensity = lookup_intensity(ref, h, k, 0) / (float)ct;
- res = resolution(cell, h, k, 0);
- if ( res > max_res ) max_res = res;
-
if ( intensity != 0 ) {
- u = (double)h*as*sin(theta);
- v = (double)h*as*cos(theta) + k*bs;
- if ( fabs(u) > fabs(max_u) ) max_u = fabs(u);
- if ( fabs(v) > fabs(max_v) ) max_v = fabs(v);
- if ( fabs(intensity) > fabs(max_intensity) )
- max_intensity = fabs(intensity);
+
+ nequiv = num_equivs(h, k, 0, sym);
+ for ( p=0; p<nequiv; p++ ) {
+
+ signed int he, ke, le;
+ get_equiv(h, k, 0, &he, &ke, &le, sym, p);
+
+ u = (double)he*as*sin(theta);
+ v = (double)he*as*cos(theta) + ke*bs;
+ if ( fabs(u) > fabs(max_u) ) max_u = fabs(u);
+ if ( fabs(v) > fabs(max_v) ) max_v = fabs(v);
+ if ( fabs(intensity) > fabs(max_intensity) ) {
+ max_intensity = fabs(intensity);
+ }
+ res = resolution(cell, he, ke, 0);
+ if ( res > max_res ) max_res = res;
+
+
+
+ }
}
}
@@ -140,6 +154,7 @@ static void render_za(UnitCell *cell, double *ref, unsigned int *c)
double u, v, intensity, val;
int ct;
+ int nequiv, p;
ct = lookup_count(c, h, k, 0);
if ( ct < 1 ) continue;
@@ -147,14 +162,23 @@ static void render_za(UnitCell *cell, double *ref, unsigned int *c)
intensity = lookup_intensity(ref, h, k, 0) / (float)ct;
val = 3.0*intensity/max_intensity;
- u = (double)h*as*sin(theta);
- v = (double)h*as*cos(theta) + k*bs;
+ nequiv = num_equivs(h, k, 0, sym);
+ for ( p=0; p<nequiv; p++ ) {
+
+ signed int he, ke, le;
+ get_equiv(h, k, 0, &he, &ke, &le, sym, p);
+
+ u = (double)he*as*sin(theta);
+ v = (double)he*as*cos(theta) + ke*bs;
- cairo_arc(dctx, ((double)wh/2)+u*scale*2,
- ((double)ht/2)+v*scale*2, max_r, 0, 2*M_PI);
+ cairo_arc(dctx, ((double)wh/2)+u*scale*2,
+ ((double)ht/2)+v*scale*2, max_r,
+ 0, 2*M_PI);
- cairo_set_source_rgb(dctx, val, val, val);
- cairo_fill(dctx);
+ cairo_set_source_rgb(dctx, val, val, val);
+ cairo_fill(dctx);
+
+ }
}
}
diff --git a/src/symmetry.c b/src/symmetry.c
index bedc146c..06148de7 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -21,25 +21,29 @@
#include "utils.h"
+#ifdef DEBUG
+#define SYM_DEBUG STATUS
+#else /* DEBUG */
+#define SYM_DEBUG(...)
+#endif /* DEBUG */
+
+
/* 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))) )
+#define COND_6(h, k, l) ( (h>=0) && (k>=0) )
+#define COND_6M(h, k, l) ( (h>=0) && (k>=0) && (l>=0) )
+#define COND_6MMM(h, k, l) ( (h>=0) && (k>=0) && (l>=0) \
+ && (h>=k) )
/* TODO: Add more groups here */
+
/* 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)) ) { \
+#define CHECK_COND(h, k, l, cond) \
+ if ( COND_##cond((h), (k), (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 \
@@ -49,50 +53,87 @@
/* FIXME: Should take into account special indices
* e.g. l==0 has fewer equivalent reflections */
-static int num_equivs4(signed int h, signed int k, signed int i, signed int l,
- const char *sym)
+int num_equivs(signed int h, signed int k, signed int l, const char *sym)
{
if ( strcmp(sym, "6/mmm") == 0 ) return 24;
+ if ( strcmp(sym, "6") == 0 ) return 6;
+ if ( strcmp(sym, "6/m") == 0 ) return 12;
/* TODO: Add more groups here */
return 1;
}
-static void get_equiv4(signed int h, signed int k, signed int i, signed int l,
- signed int *he, signed int *ke, signed int *ie,
- signed int *le, const char *sym, int idx)
+void get_equiv(signed int h, signed int k, signed int l,
+ signed int *he, signed int *ke, signed int *le,
+ const char *sym, int idx)
{
+ if ( strcmp(sym, "1") == 0 ) {
+ *he = h; *ke = k; *le = l; return;
+ }
+
+ if ( strcmp(sym, "6") == 0 ) {
+ signed int i = -h-k;
+ switch ( idx ) {
+ case 0 : *he = h; *ke = k; *le = l; return;
+ case 1 : *he = i; *ke = h; *le = l; return;
+ case 2 : *he = k; *ke = i; *le = l; return;
+ case 3 : *he = -h; *ke = -k; *le = l; return;
+ case 4 : *he = -i; *ke = -h; *le = l; return;
+ case 5 : *he = -k; *ke = -i; *le = l; return;
+ }
+ }
+
+ if ( strcmp(sym, "6/m") == 0 ) {
+ signed int i = -h-k;
+ switch ( idx ) {
+ case 0 : *he = h; *ke = k; *le = l; return;
+ case 1 : *he = i; *ke = h; *le = l; return;
+ case 2 : *he = k; *ke = i; *le = l; return;
+ case 3 : *he = -h; *ke = -k; *le = l; return;
+ case 4 : *he = -i; *ke = -h; *le = l; return;
+ case 5 : *he = -k; *ke = -i; *le = l; return;
+ case 6 : *he = h; *ke = k; *le = -l; return;
+ case 7 : *he = i; *ke = h; *le = -l; return;
+ case 8 : *he = k; *ke = i; *le = -l; return;
+ case 9 : *he = -h; *ke = -k; *le = -l; return;
+ case 10 : *he = -i; *ke = -h; *le = -l; return;
+ case 11 : *he = -k; *ke = -i; *le = -l; return;
+ }
+ }
+
if ( strcmp(sym, "6/mmm") == 0 ) {
+ signed int i = -h-k;
switch ( idx ) {
- case 0 : *he = h; *ke = k; *ie = i; *le = l; return;
- case 1 : *he = h; *ke = i; *ie = k; *le = l; return;
- case 2 : *he = k; *ke = h; *ie = i; *le = l; return;
- case 3 : *he = k; *ke = i; *ie = h; *le = l; return;
- case 4 : *he = i; *ke = h; *ie = k; *le = l; return;
- case 5 : *he = i; *ke = k; *ie = h; *le = l; return;
- case 6 : *he = h; *ke = k; *ie = i; *le = -l; return;
- case 7 : *he = h; *ke = i; *ie = k; *le = -l; return;
- case 8 : *he = k; *ke = h; *ie = i; *le = -l; return;
- case 9 : *he = k; *ke = i; *ie = h; *le = -l; return;
- case 10 : *he = i; *ke = h; *ie = k; *le = -l; return;
- case 11 : *he = i; *ke = k; *ie = h; *le = -l; return;
- case 12 : *he = -h; *ke = -k; *ie = -i; *le = l; return;
- case 13 : *he = -h; *ke = -i; *ie = -k; *le = l; return;
- case 14 : *he = -k; *ke = -h; *ie = -i; *le = l; return;
- case 15 : *he = -k; *ke = -i; *ie = -h; *le = l; return;
- case 16 : *he = -i; *ke = -h; *ie = -k; *le = l; return;
- case 17 : *he = -i; *ke = -k; *ie = -h; *le = l; return;
- case 18 : *he = -h; *ke = -k; *ie = -i; *le = -l; return;
- case 19 : *he = -h; *ke = -i; *ie = -k; *le = -l; return;
- case 20 : *he = -k; *ke = -h; *ie = -i; *le = -l; return;
- case 21 : *he = -k; *ke = -i; *ie = -h; *le = -l; return;
- case 22 : *he = -i; *ke = -h; *ie = -k; *le = -l; return;
- case 23 : *he = -i; *ke = -k; *ie = -h; *le = -l; return;
+ case 0 : *he = h; *ke = k; *le = l; return;
+ case 1 : *he = i; *ke = h; *le = l; return;
+ case 2 : *he = k; *ke = i; *le = l; return;
+ case 3 : *he = -h; *ke = -k; *le = l; return;
+ case 4 : *he = -i; *ke = -h; *le = l; return;
+ case 5 : *he = -k; *ke = -i; *le = l; return;
+ case 6 : *he = k; *ke = h; *le = -l; return;
+ case 7 : *he = h; *ke = i; *le = -l; return;
+ case 8 : *he = i; *ke = k; *le = -l; return;
+ case 9 : *he = -k; *ke = -h; *le = -l; return;
+ case 10 : *he = -h; *ke = -i; *le = -l; return;
+ case 11 : *he = -i; *ke = -k; *le = -l; return;
+ case 12 : *he = -h; *ke = -k; *le = -l; return;
+ case 13 : *he = -i; *ke = -h; *le = -l; return;
+ case 14 : *he = -k; *ke = -i; *le = -l; return;
+ case 15 : *he = h; *ke = k; *le = -l; return;
+ case 16 : *he = i; *ke = h; *le = -l; return;
+ case 17 : *he = k; *ke = i; *le = -l; return;
+ case 18 : *he = -k; *ke = -h; *le = l; return;
+ case 19 : *he = -h; *ke = -i; *le = l; return;
+ case 20 : *he = -i; *ke = -k; *le = l; return;
+ case 21 : *he = k; *ke = h; *le = l; return;
+ case 22 : *he = h; *ke = i; *le = l; return;
+ case 23 : *he = i; *ke = k; *le = l; return;
}
}
- *he = h; *ke = k; *ie = i; *le = l;
+ /* Fallback for unrecognised groups */
+ *he = h; *ke = k; *le = l;
}
@@ -100,28 +141,21 @@ 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;
+ int nequiv = num_equivs(h, k, l, sym);
+ int p;
+
+ SYM_DEBUG("------ %i %i %i\n", h, k, l);
+ for ( p=0; p<nequiv; p++ ) {
+ signed int he, ke, le;
+ get_equiv(h, k, l, &he, &ke, &le, sym, p);
+ SYM_DEBUG("%i : %i %i %i\n", p, he, ke, le);
+ if ( strcmp(sym, "1") == 0 ) CHECK_COND(he, ke, le, 1);
+ if ( strcmp(sym, "6") == 0 ) CHECK_COND(he, ke, le, 6);
+ if ( strcmp(sym, "6/m") == 0 ) CHECK_COND(he, ke, le, 6M);
+ if ( strcmp(sym, "6/mmm") == 0 ) CHECK_COND(he, ke, le, 6MMM);
}
- if ( strcmp(sym, "6/mmm") == 0 ) {
-
- const signed int i = h+k;
- int nequiv = num_equivs4(h, k, i, l, sym);
- int p;
-
- for ( p=0; p<nequiv; p++ ) {
- signed int he, ke, ie, le;
- get_equiv4(h, k, i, l, &he, &ke, &ie, &le, sym, p);
- CHECK_COND_FOURIDX(he, ke, ie, le, 6MMM);
- }
-
- SYM_ABORT; /* Should never reach here */
-
- }
-
- /* TODO: Add more groups here */
+ 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 f1b6b127..ebe123c9 100644
--- a/src/symmetry.h
+++ b/src/symmetry.h
@@ -22,4 +22,12 @@ 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);
+extern int num_equivs(signed int h, signed int k, signed int l,
+ const char *sym);
+
+extern void get_equiv(signed int h, signed int k, signed int l,
+ signed int *he, signed int *ke, signed int *le,
+ const char *sym, int idx);
+
+
#endif /* SYMMETRY_H */
generated by cgit v1.2.3 (git 2.25.1) at 2025-01-27 09:30:40 +0000