diff options
| -rw-r--r-- | Makefile.am | 8 | ||||
| -rw-r--r-- | Makefile.in | 28 | ||||
| -rw-r--r-- | data/defs.h | 23 | ||||
| -rw-r--r-- | data/diffraction.cl | 6 | ||||
| -rw-r--r-- | libcrystfel/Makefile.am | 18 | ||||
| -rw-r--r-- | libcrystfel/Makefile.in | 31 | ||||
| -rw-r--r-- | libcrystfel/src/peaks.c | 1 | ||||
| -rw-r--r-- | libcrystfel/src/reflist-utils.c | 70 | ||||
| -rw-r--r-- | libcrystfel/src/reflist-utils.h | 4 | ||||
| -rw-r--r-- | libcrystfel/src/utils.h | 26 | ||||
| -rw-r--r-- | src/diffraction-gpu.c (renamed from libcrystfel/src/diffraction-gpu.c) | 1 | ||||
| -rw-r--r-- | src/diffraction-gpu.h (renamed from libcrystfel/src/diffraction-gpu.h) | 0 | ||||
| -rw-r--r-- | src/diffraction.c (renamed from libcrystfel/src/diffraction.c) | 1 | ||||
| -rw-r--r-- | src/diffraction.h (renamed from libcrystfel/src/diffraction.h) | 0 | ||||
| -rw-r--r-- | src/list_tmp.h (renamed from libcrystfel/src/list_tmp.h) | 0 | ||||
| -rw-r--r-- | src/pattern_sim.c | 71 | ||||
| -rw-r--r-- | src/pattern_sim.h | 50 |
17 files changed, 174 insertions, 164 deletions
diff --git a/Makefile.am b/Makefile.am index 5e7d8d19..f0e5053d 100644 --- a/Makefile.am +++ b/Makefile.am @@ -35,12 +35,14 @@ LDADD += $(top_builddir)/libcrystfel/libcrystfel.la src_partial_sim_SOURCES = src/partial_sim.c -src_pattern_sim_SOURCES = src/pattern_sim.c +src_pattern_sim_SOURCES = src/pattern_sim.c src/diffraction.c \ + src/diffraction-gpu.c if HAVE_OPENCL TESTS += tests/gpu_sim_check noinst_PROGRAMS += tests/gpu_sim_check -tests_gpu_sim_check_SOURCES = tests/gpu_sim_check.c +tests_gpu_sim_check_SOURCES = tests/gpu_sim_check.c src/diffraction.c \ + src/diffraction-gpu.c endif src_process_hkl_SOURCES = src/process_hkl.c @@ -88,7 +90,7 @@ EXTRA_DIST += src/dw-hdfsee.h src/hdfsee.h src/render_hkl.h \ src/post-refinement.h src/hrs-scaling.h src/scaling-report.h crystfeldir = $(datadir)/crystfel -crystfel_DATA = data/diffraction.cl data/defs.h data/hdfsee.ui +crystfel_DATA = data/diffraction.cl data/hdfsee.ui EXTRA_DIST += $(crystfel_DATA) diff --git a/Makefile.in b/Makefile.in index a1d869fc..87142b72 100644 --- a/Makefile.in +++ b/Makefile.in @@ -142,7 +142,8 @@ src_partialator_OBJECTS = $(am_src_partialator_OBJECTS) src_partialator_LDADD = $(LDADD) src_partialator_DEPENDENCIES = $(top_builddir)/lib/libgnu.a \ $(top_builddir)/libcrystfel/libcrystfel.la -am_src_pattern_sim_OBJECTS = src/pattern_sim.$(OBJEXT) +am_src_pattern_sim_OBJECTS = src/pattern_sim.$(OBJEXT) \ + src/diffraction.$(OBJEXT) src/diffraction-gpu.$(OBJEXT) src_pattern_sim_OBJECTS = $(am_src_pattern_sim_OBJECTS) src_pattern_sim_LDADD = $(LDADD) src_pattern_sim_DEPENDENCIES = $(top_builddir)/lib/libgnu.a \ @@ -163,9 +164,12 @@ src_render_hkl_OBJECTS = $(am_src_render_hkl_OBJECTS) src_render_hkl_LDADD = $(LDADD) src_render_hkl_DEPENDENCIES = $(top_builddir)/lib/libgnu.a \ $(top_builddir)/libcrystfel/libcrystfel.la -am__tests_gpu_sim_check_SOURCES_DIST = tests/gpu_sim_check.c +am__tests_gpu_sim_check_SOURCES_DIST = tests/gpu_sim_check.c \ + src/diffraction.c src/diffraction-gpu.c @HAVE_OPENCL_TRUE@am_tests_gpu_sim_check_OBJECTS = \ -@HAVE_OPENCL_TRUE@ tests/gpu_sim_check.$(OBJEXT) +@HAVE_OPENCL_TRUE@ tests/gpu_sim_check.$(OBJEXT) \ +@HAVE_OPENCL_TRUE@ src/diffraction.$(OBJEXT) \ +@HAVE_OPENCL_TRUE@ src/diffraction-gpu.$(OBJEXT) tests_gpu_sim_check_OBJECTS = $(am_tests_gpu_sim_check_OBJECTS) tests_gpu_sim_check_LDADD = $(LDADD) tests_gpu_sim_check_DEPENDENCIES = $(top_builddir)/lib/libgnu.a \ @@ -567,8 +571,12 @@ AM_CPPFLAGS = -DDATADIR=\""$(datadir)"\" -I$(top_builddir)/lib \ LDADD = $(top_builddir)/lib/libgnu.a @IGNORE_UNUSED_LIBRARIES_CFLAGS@ \ $(top_builddir)/libcrystfel/libcrystfel.la src_partial_sim_SOURCES = src/partial_sim.c -src_pattern_sim_SOURCES = src/pattern_sim.c -@HAVE_OPENCL_TRUE@tests_gpu_sim_check_SOURCES = tests/gpu_sim_check.c +src_pattern_sim_SOURCES = src/pattern_sim.c src/diffraction.c \ + src/diffraction-gpu.c + +@HAVE_OPENCL_TRUE@tests_gpu_sim_check_SOURCES = tests/gpu_sim_check.c src/diffraction.c \ +@HAVE_OPENCL_TRUE@ src/diffraction-gpu.c + src_process_hkl_SOURCES = src/process_hkl.c src_indexamajig_SOURCES = src/indexamajig.c @BUILD_HDFSEE_TRUE@src_hdfsee_SOURCES = src/hdfsee.c src/dw-hdfsee.c @@ -588,7 +596,7 @@ tests_pr_gradient_check_SOURCES = tests/pr_gradient_check.c \ INCLUDES = -I$(top_srcdir)/libcrystfel/src -I$(top_srcdir)/data crystfeldir = $(datadir)/crystfel -crystfel_DATA = data/diffraction.cl data/defs.h data/hdfsee.ui +crystfel_DATA = data/diffraction.cl data/hdfsee.ui man_MANS = doc/man/indexamajig.1 doc/man/process_hkl.1 doc/man/pattern_sim.1 \ doc/man/crystfel_geometry.1 doc/man/powder_plot.1 @@ -777,6 +785,10 @@ src/partialator$(EXEEXT): $(src_partialator_OBJECTS) $(src_partialator_DEPENDENC $(AM_V_CCLD)$(LINK) $(src_partialator_OBJECTS) $(src_partialator_LDADD) $(LIBS) src/pattern_sim.$(OBJEXT): src/$(am__dirstamp) \ src/$(DEPDIR)/$(am__dirstamp) +src/diffraction.$(OBJEXT): src/$(am__dirstamp) \ + src/$(DEPDIR)/$(am__dirstamp) +src/diffraction-gpu.$(OBJEXT): src/$(am__dirstamp) \ + src/$(DEPDIR)/$(am__dirstamp) src/pattern_sim$(EXEEXT): $(src_pattern_sim_OBJECTS) $(src_pattern_sim_DEPENDENCIES) src/$(am__dirstamp) @rm -f src/pattern_sim$(EXEEXT) $(AM_V_CCLD)$(LINK) $(src_pattern_sim_OBJECTS) $(src_pattern_sim_LDADD) $(LIBS) @@ -832,6 +844,8 @@ mostlyclean-compile: -rm -f src/calibrate_detector.$(OBJEXT) -rm -f src/check_hkl.$(OBJEXT) -rm -f src/compare_hkl.$(OBJEXT) + -rm -f src/diffraction-gpu.$(OBJEXT) + -rm -f src/diffraction.$(OBJEXT) -rm -f src/dw-hdfsee.$(OBJEXT) -rm -f src/get_hkl.$(OBJEXT) -rm -f src/hdfsee.$(OBJEXT) @@ -857,6 +871,8 @@ distclean-compile: @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/calibrate_detector.Po@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/check_hkl.Po@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/compare_hkl.Po@am__quote@ +@AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/diffraction-gpu.Po@am__quote@ +@AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/diffraction.Po@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/dw-hdfsee.Po@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/get_hkl.Po@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/hdfsee.Po@am__quote@ diff --git a/data/defs.h b/data/defs.h deleted file mode 100644 index 088c533a..00000000 --- a/data/defs.h +++ /dev/null @@ -1,23 +0,0 @@ -/* - * defs.h - * - * Constant definitions which must be consistent throughout - * - * (c) 2006-2010 Thomas White <taw@physics.org> - * - * Part of CrystFEL - crystallography with a FEL - * - */ - -#ifndef DEFS_H -#define DEFS_H - - -/* Maxmimum index to hold values up to (can be increased if necessary) */ -#define INDMAX 140 - -/* Array size */ -#define IDIM (INDMAX*2 +1) - - -#endif /* DEFS_H */ diff --git a/data/diffraction.cl b/data/diffraction.cl index 9f939413..0a463007 100644 --- a/data/diffraction.cl +++ b/data/diffraction.cl @@ -10,7 +10,11 @@ */ -#include <defs.h> +/* Maxmimum index to hold values up to (can be increased if necessary) + * WARNING: Altering this value constitutes an ABI change, and means you must + * update src/pattern_sim.h then recompile and reinstall everything. */ +#define INDMAX 140 + #ifndef M_PI #define M_PI ((float)(3.14159265)) #endif diff --git a/libcrystfel/Makefile.am b/libcrystfel/Makefile.am index 576044a6..141842ff 100644 --- a/libcrystfel/Makefile.am +++ b/libcrystfel/Makefile.am @@ -1,22 +1,22 @@ lib_LTLIBRARIES = libcrystfel.la + libcrystfel_la_SOURCES = src/reflist.c src/utils.c src/cell.c src/detector.c \ src/thread-pool.c src/image.c src/hdf5-file.c \ src/beam-parameters.c src/geometry.c src/statistics.c \ src/symmetry.c src/stream.c src/peaks.c \ - src/reflist-utils.c src/filters.c src/diffraction.c \ - src/diffraction-gpu.c src/cl-utils.c src/render.c \ - src/index.c src/dirax.c src/mosflm.c src/reax.c + src/reflist-utils.c src/filters.c src/cl-utils.c \ + src/render.c src/index.c src/dirax.c src/mosflm.c \ + src/reax.c libcrystfel_la_includedir=$(includedir)/crystfel/ -libcrystfel_la_include_HEADERS = src/beam-parameters.h src/diffraction-gpu.h \ - src/hdf5-file.h src/reflist.h src/symmetry.h \ - src/cell.h src/diffraction.h src/image.h \ + +libcrystfel_la_include_HEADERS = src/beam-parameters.h src/hdf5-file.h \ + src/reflist.h src/symmetry.h src/cell.h \ src/reflist-utils.h src/thread-pool.h \ - src/cl-utils.h src/filters.h src/list_tmp.h \ + src/cl-utils.h src/filters.h \ src/statistics.h src/utils.h src/detector.h \ src/geometry.h src/peaks.h src/stream.h \ - src/render.h src/index.h \ - ../data/defs.h + src/render.h src/index.h src/image.h INCLUDES = "-I$(top_srcdir)/data" AM_CPPFLAGS = -DDATADIR=\""$(datadir)"\" -I$(top_builddir)/lib diff --git a/libcrystfel/Makefile.in b/libcrystfel/Makefile.in index a0b527e4..8992f9ed 100644 --- a/libcrystfel/Makefile.in +++ b/libcrystfel/Makefile.in @@ -88,9 +88,9 @@ am_libcrystfel_la_OBJECTS = src/reflist.lo src/utils.lo src/cell.lo \ src/detector.lo src/thread-pool.lo src/image.lo \ src/hdf5-file.lo src/beam-parameters.lo src/geometry.lo \ src/statistics.lo src/symmetry.lo src/stream.lo src/peaks.lo \ - src/reflist-utils.lo src/filters.lo src/diffraction.lo \ - src/diffraction-gpu.lo src/cl-utils.lo src/render.lo \ - src/index.lo src/dirax.lo src/mosflm.lo src/reax.lo + src/reflist-utils.lo src/filters.lo src/cl-utils.lo \ + src/render.lo src/index.lo src/dirax.lo src/mosflm.lo \ + src/reax.lo libcrystfel_la_OBJECTS = $(am_libcrystfel_la_OBJECTS) AM_V_lt = $(am__v_lt_$(V)) am__v_lt_ = $(am__v_lt_$(AM_DEFAULT_VERBOSITY)) @@ -351,20 +351,18 @@ libcrystfel_la_SOURCES = src/reflist.c src/utils.c src/cell.c src/detector.c \ src/thread-pool.c src/image.c src/hdf5-file.c \ src/beam-parameters.c src/geometry.c src/statistics.c \ src/symmetry.c src/stream.c src/peaks.c \ - src/reflist-utils.c src/filters.c src/diffraction.c \ - src/diffraction-gpu.c src/cl-utils.c src/render.c \ - src/index.c src/dirax.c src/mosflm.c src/reax.c + src/reflist-utils.c src/filters.c src/cl-utils.c \ + src/render.c src/index.c src/dirax.c src/mosflm.c \ + src/reax.c libcrystfel_la_includedir = $(includedir)/crystfel/ -libcrystfel_la_include_HEADERS = src/beam-parameters.h src/diffraction-gpu.h \ - src/hdf5-file.h src/reflist.h src/symmetry.h \ - src/cell.h src/diffraction.h src/image.h \ +libcrystfel_la_include_HEADERS = src/beam-parameters.h src/hdf5-file.h \ + src/reflist.h src/symmetry.h src/cell.h \ src/reflist-utils.h src/thread-pool.h \ - src/cl-utils.h src/filters.h src/list_tmp.h \ + src/cl-utils.h src/filters.h \ src/statistics.h src/utils.h src/detector.h \ src/geometry.h src/peaks.h src/stream.h \ - src/render.h src/index.h \ - ../data/defs.h + src/render.h src/index.h src/image.h INCLUDES = "-I$(top_srcdir)/data" AM_CPPFLAGS = -DDATADIR=\""$(datadir)"\" -I$(top_builddir)/lib \ @@ -457,9 +455,6 @@ src/peaks.lo: src/$(am__dirstamp) src/$(DEPDIR)/$(am__dirstamp) src/reflist-utils.lo: src/$(am__dirstamp) \ src/$(DEPDIR)/$(am__dirstamp) src/filters.lo: src/$(am__dirstamp) src/$(DEPDIR)/$(am__dirstamp) -src/diffraction.lo: src/$(am__dirstamp) src/$(DEPDIR)/$(am__dirstamp) -src/diffraction-gpu.lo: src/$(am__dirstamp) \ - src/$(DEPDIR)/$(am__dirstamp) src/cl-utils.lo: src/$(am__dirstamp) src/$(DEPDIR)/$(am__dirstamp) src/render.lo: src/$(am__dirstamp) src/$(DEPDIR)/$(am__dirstamp) src/index.lo: src/$(am__dirstamp) src/$(DEPDIR)/$(am__dirstamp) @@ -479,10 +474,6 @@ mostlyclean-compile: -rm -f src/cl-utils.lo -rm -f src/detector.$(OBJEXT) -rm -f src/detector.lo - -rm -f src/diffraction-gpu.$(OBJEXT) - -rm -f src/diffraction-gpu.lo - -rm -f src/diffraction.$(OBJEXT) - -rm -f src/diffraction.lo -rm -f src/dirax.$(OBJEXT) -rm -f src/dirax.lo -rm -f src/filters.$(OBJEXT) @@ -525,8 +516,6 @@ distclean-compile: @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/cell.Plo@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/cl-utils.Plo@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/detector.Plo@am__quote@ -@AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/diffraction-gpu.Plo@am__quote@ -@AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/diffraction.Plo@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/dirax.Plo@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/filters.Plo@am__quote@ @AMDEP_TRUE@@am__include@ @am__quote@src/$(DEPDIR)/geometry.Plo@am__quote@ diff --git a/libcrystfel/src/peaks.c b/libcrystfel/src/peaks.c index ad524c61..854db1d1 100644 --- a/libcrystfel/src/peaks.c +++ b/libcrystfel/src/peaks.c @@ -29,7 +29,6 @@ #include "peaks.h" #include "detector.h" #include "filters.h" -#include "diffraction.h" #include "reflist-utils.h" #include "beam-parameters.h" diff --git a/libcrystfel/src/reflist-utils.c b/libcrystfel/src/reflist-utils.c index b64e9979..6e2f9c4a 100644 --- a/libcrystfel/src/reflist-utils.c +++ b/libcrystfel/src/reflist-utils.c @@ -34,76 +34,6 @@ **/ -double *intensities_from_list(RefList *list) -{ - Reflection *refl; - RefListIterator *iter; - double *out = new_list_intensity(); - - for ( refl = first_refl(list, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) { - - signed int h, k, l; - double intensity = get_intensity(refl); - - get_indices(refl, &h, &k, &l); - - set_intensity(out, h, k, l, intensity); - - } - - return out; -} - - -double *phases_from_list(RefList *list) -{ - Reflection *refl; - RefListIterator *iter; - double *out = new_list_phase(); - - for ( refl = first_refl(list, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) { - - signed int h, k, l; - double phase = get_phase(refl, NULL); - - get_indices(refl, &h, &k, &l); - - set_phase(out, h, k, l, phase); - - } - - return out; - -} - - -unsigned char *flags_from_list(RefList *list) -{ - Reflection *refl; - RefListIterator *iter; - unsigned char *out = new_list_flag(); - - for ( refl = first_refl(list, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) { - - signed int h, k, l; - - get_indices(refl, &h, &k, &l); - - set_flag(out, h, k, l, 1); - - } - - return out; - -} - - int check_list_symmetry(RefList *list, const SymOpList *sym) { Reflection *refl; diff --git a/libcrystfel/src/reflist-utils.h b/libcrystfel/src/reflist-utils.h index d14e5f8e..c451954b 100644 --- a/libcrystfel/src/reflist-utils.h +++ b/libcrystfel/src/reflist-utils.h @@ -33,10 +33,6 @@ extern RefList *read_reflections_from_file(FILE *fh); extern RefList *read_reflections(const char *filename); -extern double *intensities_from_list(RefList *list); -extern double *phases_from_list(RefList *list); -extern unsigned char *flags_from_list(RefList *list); - extern int check_list_symmetry(RefList *list, const SymOpList *sym); extern int find_equiv_in_list(RefList *list, signed int h, signed int k, signed int l, const SymOpList *sym, signed int *hu, diff --git a/libcrystfel/src/utils.h b/libcrystfel/src/utils.h index 1179a57f..7b8d8fa8 100644 --- a/libcrystfel/src/utils.h +++ b/libcrystfel/src/utils.h @@ -175,32 +175,6 @@ static inline int within_tolerance(double a, double b, double percent) #define UNUSED __attribute__((unused)) -/* -------------------- Indexed lists for specified types ------------------- */ - -#include "defs.h" - -#define LIST_SIZE (IDIM*IDIM*IDIM) - -/* Create functions for storing reflection intensities indexed as h,k,l */ -#define LABEL(x) x##_intensity -#define TYPE double -#include "list_tmp.h" - -/* CAs above, but for phase values */ -#define LABEL(x) x##_phase -#define TYPE double -#include "list_tmp.h" - -/* As above, but for (unsigned) integer counts */ -#define LABEL(x) x##_count -#define TYPE unsigned int -#include "list_tmp.h" - -/* As above, but for simple flags */ -#define LABEL(x) x##_flag -#define TYPE unsigned char -#include "list_tmp.h" - /* ------------------------------ Message macros ---------------------------- */ diff --git a/libcrystfel/src/diffraction-gpu.c b/src/diffraction-gpu.c index 605b1514..c365cecb 100644 --- a/libcrystfel/src/diffraction-gpu.c +++ b/src/diffraction-gpu.c @@ -31,6 +31,7 @@ #include "diffraction.h" #include "cl-utils.h" #include "beam-parameters.h" +#include "pattern_sim.h" #define SAMPLING (4) diff --git a/libcrystfel/src/diffraction-gpu.h b/src/diffraction-gpu.h index a3bde4e1..a3bde4e1 100644 --- a/libcrystfel/src/diffraction-gpu.h +++ b/src/diffraction-gpu.h diff --git a/libcrystfel/src/diffraction.c b/src/diffraction.c index 9532a6ce..de994133 100644 --- a/libcrystfel/src/diffraction.c +++ b/src/diffraction.c @@ -24,6 +24,7 @@ #include "diffraction.h" #include "beam-parameters.h" #include "symmetry.h" +#include "pattern_sim.h" #define SAMPLING (4) diff --git a/libcrystfel/src/diffraction.h b/src/diffraction.h index f71d3cce..f71d3cce 100644 --- a/libcrystfel/src/diffraction.h +++ b/src/diffraction.h diff --git a/libcrystfel/src/list_tmp.h b/src/list_tmp.h index a524b2f9..a524b2f9 100644 --- a/libcrystfel/src/list_tmp.h +++ b/src/list_tmp.h diff --git a/src/pattern_sim.c b/src/pattern_sim.c index 758e9c85..88781f15 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -33,6 +33,7 @@ #include "symmetry.h" #include "reflist.h" #include "reflist-utils.h" +#include "pattern_sim.h" static void show_help(const char *s) @@ -141,6 +142,76 @@ static void show_details() } +static double *intensities_from_list(RefList *list) +{ + Reflection *refl; + RefListIterator *iter; + double *out = new_list_intensity(); + + for ( refl = first_refl(list, &iter); + refl != NULL; + refl = next_refl(refl, iter) ) { + + signed int h, k, l; + double intensity = get_intensity(refl); + + get_indices(refl, &h, &k, &l); + + set_intensity(out, h, k, l, intensity); + + } + + return out; +} + + +static double *phases_from_list(RefList *list) +{ + Reflection *refl; + RefListIterator *iter; + double *out = new_list_phase(); + + for ( refl = first_refl(list, &iter); + refl != NULL; + refl = next_refl(refl, iter) ) { + + signed int h, k, l; + double phase = get_phase(refl, NULL); + + get_indices(refl, &h, &k, &l); + + set_phase(out, h, k, l, phase); + + } + + return out; + +} + + +static unsigned char *flags_from_list(RefList *list) +{ + Reflection *refl; + RefListIterator *iter; + unsigned char *out = new_list_flag(); + + for ( refl = first_refl(list, &iter); + refl != NULL; + refl = next_refl(refl, iter) ) { + + signed int h, k, l; + + get_indices(refl, &h, &k, &l); + + set_flag(out, h, k, l, 1); + + } + + return out; + +} + + static struct quaternion read_quaternion() { do { diff --git a/src/pattern_sim.h b/src/pattern_sim.h new file mode 100644 index 00000000..4476a34a --- /dev/null +++ b/src/pattern_sim.h @@ -0,0 +1,50 @@ +/* + * pattern_sim.h + * + * Simulate diffraction patterns from small crystals + * + * (c) 2006-2011 Thomas White <taw@physics.org> + * + * Part of CrystFEL - crystallography with a FEL + * + */ + +#ifdef HAVE_CONFIG_H +#include <config.h> +#endif + +#ifndef PATTERN_SIM_H +#define PATTERN_SIM_H + + +/* Maxmimum index to hold values up to (can be increased if necessary) + * WARNING: Altering this value constitutes an ABI change, and means you must + * update data/diffraction.cl then recompile and reinstall everything. */ +#define INDMAX 140 + +/* Array size */ +#define IDIM (INDMAX*2 +1) +#define LIST_SIZE (IDIM*IDIM*IDIM) + +/* Create functions for storing reflection intensities indexed as h,k,l */ +#define LABEL(x) x##_intensity +#define TYPE double +#include "list_tmp.h" + +/* CAs above, but for phase values */ +#define LABEL(x) x##_phase +#define TYPE double +#include "list_tmp.h" + +/* As above, but for (unsigned) integer counts */ +#define LABEL(x) x##_count +#define TYPE unsigned int +#include "list_tmp.h" + +/* As above, but for simple flags */ +#define LABEL(x) x##_flag +#define TYPE unsigned char +#include "list_tmp.h" + + +#endif /* PATTERN_SIM_H */ |