From 18d00d8f6f82faf17067425b0f6ca6e271f18c7c Mon Sep 17 00:00:00 2001 From: Thomas White Date: Fri, 25 Jul 2014 18:06:45 +0200 Subject: A better way of doing GPU symmetry --- data/diffraction.cl | 148 +------------------------------------------------- src/cl-utils.c | 32 +++++++++-- src/cl-utils.h | 8 +-- src/diffraction-gpu.c | 87 ++++++++++++----------------- 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 + * 2010-2014 Thomas White * * 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 + * 2010-2014 Thomas White * * 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 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; -- cgit v1.2.3