Skip to content
GitLab
Commit 6a2ebece authored by Thomas White's avatar Thomas White
Browse files

Don't try to render PDBs, part II: remove "molecule" from "struct image".

parent 6a9811f6
Hide whitespace changes
Inline Side-by-side
src/Makefile.am
View file @ 6a2ebece
......@@ -23,7 +23,7 @@ process_hkl_LDADD = @LIBS@
indexamajig_SOURCES = indexamajig.c hdf5-file.c utils.c cell.c image.c \
intensities.c peaks.c index.c filters.c \
diffraction.c detector.c sfac.c dirax.c
diffraction.c detector.c sfac.c dirax.c reflections.c
indexamajig_LDADD = @LIBS@
if HAVE_OPENCL
indexamajig_SOURCES += diffraction-gpu.c cl-utils.c
......
src/Makefile.in
View file @ 6a2ebece
......@@ -69,15 +69,16 @@ hdfsee_OBJECTS = $(am_hdfsee_OBJECTS)
hdfsee_DEPENDENCIES =
am__indexamajig_SOURCES_DIST = indexamajig.c hdf5-file.c utils.c \
cell.c image.c intensities.c peaks.c index.c filters.c \
diffraction.c detector.c sfac.c dirax.c diffraction-gpu.c \
cl-utils.c
diffraction.c detector.c sfac.c dirax.c reflections.c \
diffraction-gpu.c cl-utils.c
@HAVE_OPENCL_TRUE@am__objects_1 = diffraction-gpu.$(OBJEXT) \
@HAVE_OPENCL_TRUE@ cl-utils.$(OBJEXT)
am_indexamajig_OBJECTS = indexamajig.$(OBJEXT) hdf5-file.$(OBJEXT) \
utils.$(OBJEXT) cell.$(OBJEXT) image.$(OBJEXT) \
intensities.$(OBJEXT) peaks.$(OBJEXT) index.$(OBJEXT) \
filters.$(OBJEXT) diffraction.$(OBJEXT) detector.$(OBJEXT) \
sfac.$(OBJEXT) dirax.$(OBJEXT) $(am__objects_1)
sfac.$(OBJEXT) dirax.$(OBJEXT) reflections.$(OBJEXT) \
$(am__objects_1)
indexamajig_OBJECTS = $(am_indexamajig_OBJECTS)
indexamajig_DEPENDENCIES =
am__pattern_sim_SOURCES_DIST = pattern_sim.c diffraction.c utils.c \
......@@ -231,7 +232,7 @@ process_hkl_SOURCES = process_hkl.c sfac.c statistics.c cell.c utils.c \
process_hkl_LDADD = @LIBS@
indexamajig_SOURCES = indexamajig.c hdf5-file.c utils.c cell.c image.c \
intensities.c peaks.c index.c filters.c diffraction.c \
detector.c sfac.c dirax.c $(am__append_3)
detector.c sfac.c dirax.c reflections.c $(am__append_3)
indexamajig_LDADD = @LIBS@
@HAVE_GTK_TRUE@hdfsee_SOURCES = hdfsee.c displaywindow.c render.c hdf5-file.c utils.c image.c \
@HAVE_GTK_TRUE@ filters.c
......
src/cell.c
View file @ 6a2ebece
......@@ -615,3 +615,45 @@ double resolution(UnitCell *cell, signed int h, signed int k, signed int l)
return oneoverd / 2;
}
UnitCell *load_cell_from_pdb(const char *filename)
{
FILE *fh;
char *rval;
UnitCell *cell = NULL;
fh = fopen(filename, "r");
do {
char line[1024];
rval = fgets(line, 1023, fh);
if ( strncmp(line, "CRYST1", 6) == 0 ) {
float a, b, c, al, be, ga;
int r;
r = sscanf(line+7, "%f %f %f %f %f %f",
&a, &b, &c, &al, &be, &ga);
if ( r != 6 ) {
ERROR("Couldn't understand CRYST1 line\n");
return NULL;
}
cell = cell_new_from_parameters(a*1e-10,
b*1e-10, c*1e-10,
deg2rad(al),
deg2rad(be),
deg2rad(ga));
}
} while ( rval != NULL );
fclose(fh);
return cell;
}
src/cell.h
View file @ 6a2ebece
......@@ -77,4 +77,6 @@ extern void cell_print(UnitCell *cell);
extern UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose);
extern UnitCell *load_cell_from_pdb(const char *filename);
#endif /* CELL_H */
src/diffraction-gpu.c
View file @ 6a2ebece
......@@ -107,7 +107,7 @@ static void check_sinc_lut(struct gpu_context *gctx, int n)
void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
int na, int nb, int nc, int no_sfac)
int na, int nb, int nc, UnitCell *ucell)
{
cl_int err;
double ax, ay, az;
......@@ -130,9 +130,7 @@ void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
return;
}
cell_get_cartesian(image->molecule->cell, &ax, &ay, &az,
&bx, &by, &bz,
&cx, &cy, &cz);
cell_get_cartesian(ucell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
cell[0] = ax; cell[1] = ay; cell[2] = az;
cell[3] = bx; cell[4] = by; cell[5] = bz;
cell[6] = cx; cell[7] = cy; cell[8] = cz;
......
src/diffraction-gpu.h
View file @ 6a2ebece
......@@ -24,7 +24,7 @@ struct gpu_context;
#if HAVE_OPENCL
extern void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
int na, int nb, int nc);
int na, int nb, int nc, UnitCell *ucell);
extern struct gpu_context *setup_gpu(int no_sfac, struct image *image,
double *intensities);
extern void cleanup_gpu(struct gpu_context *gctx);
......@@ -32,7 +32,7 @@ extern void cleanup_gpu(struct gpu_context *gctx);
#else
static void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
int na, int nb, int nc)
int na, int nb, int nc, UnitCell *ucell)
{
/* Do nothing */
ERROR("This copy of CrystFEL was not compiled with OpenCL support.\n");
......
src/diffraction.c
View file @ 6a2ebece
......@@ -171,7 +171,7 @@ struct rvec get_q(struct image *image, unsigned int xs, unsigned int ys,
void get_diffraction(struct image *image, int na, int nb, int nc,
double *intensities, int do_water)
double *intensities, UnitCell *cell, int do_water)
{
unsigned int xs, ys;
double ax, ay, az;
......@@ -179,11 +179,7 @@ void get_diffraction(struct image *image, int na, int nb, int nc,
double cx, cy, cz;
float k, klow, bwstep;
if ( image->molecule == NULL ) return;
cell_get_cartesian(image->molecule->cell, &ax, &ay, &az,
&bx, &by, &bz,
&cx, &cy, &cz);
cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
/* Allocate (and zero) the "diffraction array" */
image->data = calloc(image->width * image->height, sizeof(float));
......
src/diffraction.h
View file @ 6a2ebece
......@@ -20,7 +20,7 @@
#include "cell.h"
extern void get_diffraction(struct image *image, int na, int nb, int nc,
double *intensities, int do_water);
double *intensities, UnitCell *cell, int do_water);
extern struct rvec get_q(struct image *image, unsigned int xs, unsigned int ys,
unsigned int sampling, float *ttp, float k);
......
src/get_hkl.c
View file @ 6a2ebece
......@@ -110,8 +110,6 @@ int main(int argc, char *argv[])
char *output = NULL;
unsigned int *counts;
signed int h, k, l;
FILE *fh;
char *rval;
/* Long options */
const struct option longopts[] = {
......
src/image.h
View file @ 6a2ebece
......@@ -72,7 +72,6 @@ struct image {
float *data;
double *twotheta;
struct molecule *molecule;
UnitCell *indexed_cell;
UnitCell *candidate_cells[MAX_CELL_CANDIDATES];
int ncells;
......
src/index.c
View file @ 6a2ebece
......@@ -57,8 +57,8 @@ static void write_drx(struct image *image)
}
void index_pattern(struct image *image, IndexingMethod indm, int no_match,
int verbose)
void index_pattern(struct image *image, UnitCell *cell, IndexingMethod indm,
int no_match, int verbose)
{
int i;
int nc = 0;
......@@ -115,8 +115,7 @@ void index_pattern(struct image *image, IndexingMethod indm, int no_match,
STATUS("--------------------\n");
}
new_cell = match_cell(image->candidate_cells[i],
image->molecule->cell, verbose);
new_cell = match_cell(image->candidate_cells[i], cell, verbose);
image->indexed_cell = new_cell;
if ( new_cell != NULL ) {
STATUS("Matched on attempt %i.\n", i);
......
src/index.h
View file @ 6a2ebece
......@@ -18,6 +18,9 @@
#endif
#include "cell.h"
typedef enum {
INDEXING_NONE,
INDEXING_DIRAX,
......@@ -25,7 +28,7 @@ typedef enum {
} IndexingMethod;
extern void index_pattern(struct image *image, IndexingMethod indm,
int no_match, int verbose);
extern void index_pattern(struct image *image, UnitCell *cell,
IndexingMethod indm, int no_match, int verbose);
#endif /* INDEX_H */
src/indexamajig.c
View file @ 6a2ebece
......@@ -32,6 +32,7 @@
#include "detector.h"
#include "sfac.h"
#include "filters.h"
#include "reflections.h"
static void show_help(const char *s)
......@@ -77,6 +78,8 @@ static void show_help(const char *s)
" --no-match Don't attempt to match the indexed cell to the\n"
" model, just proceed with the one generated by the\n"
" auto-indexing procedure.\n"
" --intensities=<file> Specify file containing reflection intensities\n"
" to use.\n"
);
}
......@@ -138,30 +141,22 @@ static struct image *get_simage(struct image *template, int alternate)
image->lambda = ph_en_to_lambda(eV_to_J(1.8e3));
image->molecule = copy_molecule(template->molecule);
free(image->molecule->cell);
image->molecule->cell = cell_new_from_cell(template->indexed_cell);
return image;
}
static void simulate_and_write(struct image *simage,
struct gpu_context **gctx)
static void simulate_and_write(struct image *simage, struct gpu_context **gctx,
double *intensities, UnitCell *cell)
{
/* Set up GPU if necessary */
if ( (gctx != NULL) && (*gctx == NULL) ) {
*gctx = setup_gpu(0, simage, simage->molecule);
*gctx = setup_gpu(0, simage, intensities);
}
if ( (gctx != NULL) && (*gctx != NULL) ) {
get_diffraction_gpu(*gctx, simage, 24, 24, 40);
get_diffraction_gpu(*gctx, simage, 24, 24, 40, cell);
} else {
get_diffraction(simage, 24, 24, 40, 0, 0);
}
if ( simage->molecule == NULL ) {
ERROR("Couldn't open molecule.pdb\n");
return;
get_diffraction(simage, 24, 24, 40, intensities, cell, 0);
}
record_image(simage, 0);
......@@ -193,6 +188,9 @@ int main(int argc, char *argv[])
IndexingMethod indm;
char *indm_str = NULL;
struct image image;
UnitCell *cell;
double *intensities = NULL;
char *intfile = NULL;
/* Long options */
const struct option longopts[] = {
......@@ -210,6 +208,7 @@ int main(int argc, char *argv[])
{"no-match", 0, &config_nomatch, 1},
{"verbose", 0, &config_verbose, 1},
{"alternate", 0, &config_alternate, 1},
{"intensities", 0, NULL, 'q'},
{0, 0, NULL, 0}
};
......@@ -232,6 +231,11 @@ int main(int argc, char *argv[])
break;
}
case 'q' : {
intfile = strdup(optarg);
break;
}
case 0 : {
break;
}
......@@ -257,6 +261,12 @@ int main(int argc, char *argv[])
return 1;
}
if ( intfile != NULL ) {
intensities = read_reflections(intfile);
} else {
intensities = NULL;
}
if ( indm_str == NULL ) {
STATUS("You didn't specify an indexing method, so I won't"
" try to index anything.\n"
......@@ -273,10 +283,9 @@ int main(int argc, char *argv[])
}
free(indm_str);
image.molecule = load_molecule();
if ( image.molecule == NULL ) {
ERROR("You must provide molecule.pdb in the working "
"directory.\n");
cell = load_cell_from_pdb("molecule.pdb");
if ( cell == NULL ) {
ERROR("Couldn't read unit cell (from molecule.pdb)\n");
return 1;
}
......@@ -354,7 +363,7 @@ int main(int argc, char *argv[])
/* Calculate orientation matrix (by magic) */
if ( config_writedrx || (indm != INDEXING_NONE) ) {
index_pattern(&image, indm, config_nomatch,
index_pattern(&image, cell, indm, config_nomatch,
config_verbose);
}
......@@ -376,16 +385,17 @@ int main(int argc, char *argv[])
/* Simulate if requested */
if ( config_simulate ) {
if ( config_gpu ) {
simulate_and_write(simage, &gctx);
simulate_and_write(simage, &gctx, intensities,
cell);
} else {
simulate_and_write(simage, NULL);
simulate_and_write(simage, NULL, intensities,
cell);
}
}
/* Finished with alternate image */
if ( simage->twotheta != NULL ) free(simage->twotheta);
if ( simage->data != NULL ) free(simage->data);
free_molecule(simage->molecule);
free(simage);
/* Only free cell if found */
......@@ -402,7 +412,6 @@ done:
} while ( rval != NULL );
fclose(fh);
free_molecule(image.molecule);
STATUS("There were %i images.\n", n_images);
STATUS("%i hits were found.\n", n_hits);
......
src/pattern_sim.c
View file @ 6a2ebece
......@@ -162,6 +162,7 @@ int main(int argc, char *argv[])
int number = 1; /* Number used for filename of image */
int n_images = 1; /* Generate one image by default */
int done = 0;
UnitCell *cell;
/* Long options */
const struct option longopts[] = {
......@@ -240,7 +241,7 @@ int main(int argc, char *argv[])
image.width = 1024;
image.height = 1024;
image.lambda = ph_en_to_lambda(eV_to_J(1790.0)); /* Wavelength */
image.molecule = load_molecule();
cell = load_cell_from_pdb("molecule.pdb");
#include "geometry-lcls.tmp"
......@@ -281,7 +282,7 @@ int main(int argc, char *argv[])
image.data = NULL;
image.twotheta = NULL;
cell_get_parameters(image.molecule->cell, &a, &b, &c, &d, &d, &d);
cell_get_parameters(cell, &a, &b, &c, &d, &d, &d);
STATUS("Particle size = %i x %i x %i (=%5.2f x %5.2f x %5.2f nm)\n",
na, nb, nc, na*a/1.0e-9, nb*b/1.0e-9, nc*c/1.0e-9);
......@@ -290,15 +291,11 @@ int main(int argc, char *argv[])
gctx = setup_gpu(config_nosfac, &image,
intensities);
}
get_diffraction_gpu(gctx, &image, na, nb, nc);
get_diffraction_gpu(gctx, &image, na, nb, nc, cell);
} else {
get_diffraction(&image, na, nb, nc, intensities,
get_diffraction(&image, na, nb, nc, intensities, cell,
!config_nowater);
}
if ( image.molecule == NULL ) {
ERROR("Couldn't open molecule.pdb\n");
return 1;
}
if ( image.data == NULL ) {
ERROR("Diffraction calculation failed.\n");
goto skip;
......@@ -307,7 +304,7 @@ int main(int argc, char *argv[])
record_image(&image, !config_nonoise);
if ( config_nearbragg ) {
output_intensities(&image, image.molecule->cell);
output_intensities(&image, cell);
}
if ( config_powder ) {
......@@ -359,8 +356,8 @@ skip:
free(image.det.panels);
free(powder);
free(image.molecule->reflections);
free(image.molecule);
free(cell);
free(intensities);
return 0;
}
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment

imprint | privacy | Conditions of Use