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-rw-r--r--data/diffraction.cl148
-rw-r--r--src/cl-utils.c32
-rw-r--r--src/cl-utils.h8
-rw-r--r--src/diffraction-gpu.c87
4 files changed, 71 insertions, 204 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl
index 76c6b9d9..994e27db 100644
--- a/data/diffraction.cl
+++ b/data/diffraction.cl
@@ -136,7 +136,6 @@ float molecule_factor(global float *intensities, global float *flags,
float hf, kf, lf;
int h, k, l;
float val = 0.0;
- signed int i;
#ifdef FLAT_INTENSITIES
return 100.0;
@@ -149,150 +148,9 @@ float molecule_factor(global float *intensities, global float *flags,
h = round(hf);
k = round(kf);
l = round(lf);
- i = -h-k;
-
- #ifdef PG1
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- #endif /* PG1 */
-
- #ifdef PG1BAR
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
- #endif /* PG1BAR */
-
- #ifdef PGMMM
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, k, -l);
- #endif /* PGMMM */
-
- #ifdef PG4
- val += lookup_flagged_intensity(intensities, flags, -k, h, l);
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, k, -h, l);
- #endif /* PG4 */
-
- #ifdef PG422
- val += lookup_flagged_intensity(intensities, flags, -k, h, l);
- val += lookup_flagged_intensity(intensities, flags, -h, k, l);
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -k, -h, -l);
- val += lookup_flagged_intensity(intensities, flags, k, h, -l);
- val += lookup_flagged_intensity(intensities, flags, k, -h, -l);
- val += lookup_flagged_intensity(intensities, flags, h, -k, -l);
- #endif /* PG422 */
-
- #ifdef PG321H
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, i, h, l);
- val += lookup_flagged_intensity(intensities, flags, k, h, -l);
- val += lookup_flagged_intensity(intensities, flags, k, i, l);
- val += lookup_flagged_intensity(intensities, flags, i, k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, i, -l);
- #endif /* PG321H */
-
- #ifdef PG6
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, i, h, l);
- val += lookup_flagged_intensity(intensities, flags, k, i, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -i, -h, l);
- val += lookup_flagged_intensity(intensities, flags, -k, -i, l);
- #endif /* PG6 */
-
- #ifdef PG6M
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, i, h, l);
- val += lookup_flagged_intensity(intensities, flags, k, i, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -i, -h, l);
- val += lookup_flagged_intensity(intensities, flags, -k, -i, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, -i, -h, -l);
- val += lookup_flagged_intensity(intensities, flags, -k, -i, -l);
- val += lookup_flagged_intensity(intensities, flags, h, k, -l);
- val += lookup_flagged_intensity(intensities, flags, i, h, -l);
- val += lookup_flagged_intensity(intensities, flags, k, i, -l);
- #endif /* PG6M */
-
- #ifdef PG6MMM
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, i, h, l);
- val += lookup_flagged_intensity(intensities, flags, k, i, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -i, -h, l);
- val += lookup_flagged_intensity(intensities, flags, -k, -i, l);
- val += lookup_flagged_intensity(intensities, flags, k, h, -l);
- val += lookup_flagged_intensity(intensities, flags, h, i, -l);
- val += lookup_flagged_intensity(intensities, flags, i, k, -l);
- val += lookup_flagged_intensity(intensities, flags, -k, -h, -l);
- val += lookup_flagged_intensity(intensities, flags, -h, -i, -l);
- val += lookup_flagged_intensity(intensities, flags, -i, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, -i, -h, -l);
- val += lookup_flagged_intensity(intensities, flags, -k, i, -l);
- val += lookup_flagged_intensity(intensities, flags, h, k, -l);
- val += lookup_flagged_intensity(intensities, flags, i, h, -l);
- val += lookup_flagged_intensity(intensities, flags, k, i, -l);
- val += lookup_flagged_intensity(intensities, flags, -k, -h, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -i, l);
- val += lookup_flagged_intensity(intensities, flags, -i, -k, l);
- val += lookup_flagged_intensity(intensities, flags, k, h, l);
- val += lookup_flagged_intensity(intensities, flags, h, i, l);
- val += lookup_flagged_intensity(intensities, flags, i, k, l);
- #endif /* PG6MMM */
-
- #ifdef PG23
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, k, l, h);
- val += lookup_flagged_intensity(intensities, flags, l, h, k);
- val += lookup_flagged_intensity(intensities, flags, -k, -l, h);
- val += lookup_flagged_intensity(intensities, flags, -l, -h, k);
- val += lookup_flagged_intensity(intensities, flags, -k, l, -h);
- val += lookup_flagged_intensity(intensities, flags, -l, h, -k);
- val += lookup_flagged_intensity(intensities, flags, k, -l, -h);
- val += lookup_flagged_intensity(intensities, flags, l, -h, -k);
- #endif /* PG23 */
-
- #ifdef PGM3
- val += lookup_flagged_intensity(intensities, flags, h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, k, l, h);
- val += lookup_flagged_intensity(intensities, flags, l, h, k);
- val += lookup_flagged_intensity(intensities, flags, -k, -l, h);
- val += lookup_flagged_intensity(intensities, flags, -l, -h, k);
- val += lookup_flagged_intensity(intensities, flags, -k, l, -h);
- val += lookup_flagged_intensity(intensities, flags, -l, h, -k);
- val += lookup_flagged_intensity(intensities, flags, k, -l, -h);
- val += lookup_flagged_intensity(intensities, flags, l, -h, -k);
-
- val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, k, -l);
- val += lookup_flagged_intensity(intensities, flags, h, -k, l);
- val += lookup_flagged_intensity(intensities, flags, -h, k, l);
- val += lookup_flagged_intensity(intensities, flags, -k, -l, -h);
- val += lookup_flagged_intensity(intensities, flags, -l, -h, -k);
- val += lookup_flagged_intensity(intensities, flags, k, l, -h);
- val += lookup_flagged_intensity(intensities, flags, l, h, -k);
- val += lookup_flagged_intensity(intensities, flags, k, -l, h);
- val += lookup_flagged_intensity(intensities, flags, l, -h, k);
- val += lookup_flagged_intensity(intensities, flags, -k, l, h);
- val += lookup_flagged_intensity(intensities, flags, -l, h, k);
- #endif /* PGM3 */
-
- /* FIXME: Add the remaining point groups */
+
+ /* Symmetry stuff goes here */
+ INSERT_HERE
return val;
#endif /* FLAT_INTENSITIIES */
diff --git a/src/cl-utils.c b/src/cl-utils.c
index 97efe2f8..9f984169 100644
--- a/src/cl-utils.c
+++ b/src/cl-utils.c
@@ -3,11 +3,11 @@
*
* OpenCL utility functions
*
- * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY,
- * a research centre of the Helmholtz Association.
+ * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * a research centre of the Helmholtz Association.
*
* Authors:
- * 2010-2012 Thomas White <taw@physics.org>
+ * 2010-2014 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
@@ -215,7 +215,8 @@ static void show_build_log(cl_program prog, cl_device_id dev)
cl_program load_program(const char *filename, cl_context ctx,
- cl_device_id dev, cl_int *err, const char *extra_cflags)
+ cl_device_id dev, cl_int *err, const char *extra_cflags,
+ const char *insert_stuff)
{
FILE *fh;
cl_program prog;
@@ -223,6 +224,8 @@ cl_program load_program(const char *filename, cl_context ctx,
size_t len;
cl_int r;
char cflags[1024] = "";
+ char *insert_pos;
+ size_t il;
fh = fopen(filename, "r");
if ( fh == NULL ) {
@@ -231,10 +234,31 @@ cl_program load_program(const char *filename, cl_context ctx,
return 0;
}
source = malloc(16384);
+ if ( source == NULL ) return 0;
len = fread(source, 1, 16383, fh);
fclose(fh);
source[len] = '\0';
+ if ( insert_stuff != NULL ) {
+ insert_pos = strstr(source, "INSERT_HERE");
+
+ if ( insert_pos != NULL ) {
+
+ char *source2;
+ source2 = malloc(strlen(source)+strlen(insert_stuff)+1);
+ if ( source2 == NULL ) return 0;
+
+ il = insert_pos - source;
+ memcpy(source2, source, il);
+ memcpy(source2+il, insert_stuff, strlen(insert_stuff)+1);
+ memcpy(source2+il+strlen(insert_stuff),
+ source+il+11, strlen(source+il+11)+1);
+ source = source2;
+ free(source);
+
+ }
+ }
+
prog = clCreateProgramWithSource(ctx, 1, (const char **)&source,
NULL, err);
if ( *err != CL_SUCCESS ) {
diff --git a/src/cl-utils.h b/src/cl-utils.h
index e5546b01..6e76748a 100644
--- a/src/cl-utils.h
+++ b/src/cl-utils.h
@@ -3,11 +3,11 @@
*
* OpenCL utility functions
*
- * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY,
- * a research centre of the Helmholtz Association.
+ * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * a research centre of the Helmholtz Association.
*
* Authors:
- * 2010-2012 Thomas White <taw@physics.org>
+ * 2010-2014 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
@@ -38,7 +38,7 @@ extern const char *clError(cl_int err);
extern cl_device_id get_cl_dev(cl_context ctx, int n);
extern cl_program load_program(const char *filename, cl_context ctx,
cl_device_id dev, cl_int *err,
- const char *extra_cflags);
+ const char *extra_cflags, const char *insert_stuff);
#endif /* CLUTILS_H */
diff --git a/src/diffraction-gpu.c b/src/diffraction-gpu.c
index 8b165856..f031e07f 100644
--- a/src/diffraction-gpu.c
+++ b/src/diffraction-gpu.c
@@ -381,6 +381,7 @@ struct gpu_context *setup_gpu(int no_sfac,
size_t maxwgsize;
int i;
char cflags[512] = "";
+ char *insert_stuff = NULL;
STATUS("Setting up GPU...\n");
@@ -440,57 +441,41 @@ struct gpu_context *setup_gpu(int no_sfac,
if ( sym != NULL ) {
- /* Triclinic */
- if ( strcmp(sym, "1") == 0 ) {
- strncat(cflags, "-DPG1 ", 511-strlen(cflags));
- } else if ( strcmp(sym, "-1") == 0 ) {
- strncat(cflags, "-DPG1BAR ", 511-strlen(cflags));
-
- /* Monoclinic */
- /* FIXME: 2, 2/m, (m)*/
-
- /* Orthorhombic */
- } else if ( strcmp(sym, "mmm") == 0 ) {
- strncat(cflags, "-DPGMMM ", 511-strlen(cflags));
- /* FIXME: 222, mmm, (mm2) */
-
- /* Tetragonal */
- } else if ( strcmp(sym, "4") == 0 ) {
- strncat(cflags, "-DPG4 ", 511-strlen(cflags));
- } else if ( strcmp(sym, "422") == 0 ) {
- strncat(cflags, "-DPG422 ", 511-strlen(cflags));
- /* FIXME: 4/m, 4/mmm, (-42m, -4m2, -4, 4mm) */
-
- /* Trigonal (rhombohedral) */
- /* FIXME: 3, 32, -3m, (3m) */
-
- /* Trigonal (hexagonal) */
- } else if ( strcmp(sym, "321_H") == 0 ) {
- strncat(cflags, "-DPG321H ", 511-strlen(cflags));
- /* FIXME: 3, -3, 312, -31m -3m1, (3m1, 31m) */
-
- /* Hexagonal */
- } else if ( strcmp(sym, "6") == 0 ) {
- strncat(cflags, "-DPG6 ", 511-strlen(cflags));
- } else if ( strcmp(sym, "6/m") == 0 ) {
- strncat(cflags, "-DPG6M ", 511-strlen(cflags));
- } else if ( strcmp(sym, "6/mmm") == 0 ) {
- strncat(cflags, "-DPG6MMM ", 511-strlen(cflags));
- /* FIXME: 622, (-6, -6m2, -62m) */
-
- /* Cubic */
- } else if ( strcmp(sym, "23") == 0 ) {
- strncat(cflags, "-DPG23 ", 511-strlen(cflags));
- } else if ( strcmp(sym, "m-3") == 0 ) {
- strncat(cflags, "-DPGM3 ", 511-strlen(cflags));
- /* FIXME: 432, m-3m, (-43m) */
-
- } else {
- ERROR("Sorry! Point group '%s' is not currently"
- " supported on the GPU."
- " I'm using '1' instead.\n", sym);
- strncat(cflags, "-DPG1 ", 511-strlen(cflags));
+ int i, n;
+ SymOpList *pg;
+ size_t islen = 0;
+
+ insert_stuff = malloc(16384);
+ if ( insert_stuff == NULL ) return NULL;
+ insert_stuff[0] = '\0';
+
+ pg = get_pointgroup(sym);
+ n = num_equivs(pg, NULL);
+ for ( i=0; i<n; i++ ) {
+
+ IntegerMatrix *op = get_symop(pg, NULL, i);
+ char line[1024];
+
+ snprintf(line, 1023,
+ "val += lookup_flagged_intensity(intensities, "
+ "flags, %s, %s, %s);\n\t",
+ get_matrix_name(op, 0),
+ get_matrix_name(op, 1),
+ get_matrix_name(op, 2));
+
+ islen += strlen(line);
+ if ( islen > 16383 ) {
+ ERROR("Too many symmetry operators.\n");
+ return NULL;
+ }
+ strcat(insert_stuff, line);
+
}
+
+ free_symoplist(pg);
+
+ printf("Inserting --->%s<---\n", insert_stuff);
+
} else {
if ( intensities != NULL ) {
ERROR("You gave me an intensities file but no point"
@@ -522,7 +507,7 @@ struct gpu_context *setup_gpu(int no_sfac,
free(flags_ptr);
gctx->prog = load_program(DATADIR"/crystfel/diffraction.cl", gctx->ctx,
- dev, &err, cflags);
+ dev, &err, cflags, insert_stuff);
if ( err != CL_SUCCESS ) {
free(gctx);
return NULL;
generated by cgit v1.2.3 (git 2.25.1) at 2024-12-25 17:38:45 +0000