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Commit c0a04144 authored by Thomas White's avatar Thomas White
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facetron: More work

parent eb8bff81
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src/Makefile.am
View file @ c0a04144
......@@ -58,7 +58,8 @@ calibrate_detector_SOURCES = calibrate_detector.c utils.c hdf5-file.c image.c \
calibrate_detector_LDADD = @LIBS@
facetron_SOURCES = facetron.c cell.c hdf5-file.c utils.c detector.c peaks.c \
image.c diffraction.c sfac.c geometry.c
image.c diffraction.c sfac.c geometry.c reflections.c \
stream.c
facetron_LDADD = @LIBS@
cubeit_SOURCES = cubeit.c cell.c hdf5-file.c utils.c detector.c diffraction.c \
......
src/Makefile.in
View file @ c0a04144
......@@ -74,7 +74,8 @@ cubeit_DEPENDENCIES =
am_facetron_OBJECTS = facetron.$(OBJEXT) cell.$(OBJEXT) \
hdf5-file.$(OBJEXT) utils.$(OBJEXT) detector.$(OBJEXT) \
peaks.$(OBJEXT) image.$(OBJEXT) diffraction.$(OBJEXT) \
sfac.$(OBJEXT) geometry.$(OBJEXT)
sfac.$(OBJEXT) geometry.$(OBJEXT) reflections.$(OBJEXT) \
stream.$(OBJEXT)
facetron_OBJECTS = $(am_facetron_OBJECTS)
facetron_DEPENDENCIES =
am_get_hkl_OBJECTS = get_hkl.$(OBJEXT) sfac.$(OBJEXT) cell.$(OBJEXT) \
......@@ -298,7 +299,8 @@ calibrate_detector_SOURCES = calibrate_detector.c utils.c hdf5-file.c image.c \
calibrate_detector_LDADD = @LIBS@
facetron_SOURCES = facetron.c cell.c hdf5-file.c utils.c detector.c peaks.c \
image.c diffraction.c sfac.c geometry.c
image.c diffraction.c sfac.c geometry.c reflections.c \
stream.c
facetron_LDADD = @LIBS@
cubeit_SOURCES = cubeit.c cell.c hdf5-file.c utils.c detector.c diffraction.c \
......
src/facetron.c
View file @ c0a04144
......@@ -27,6 +27,8 @@
#include "utils.h"
#include "hdf5-file.h"
#include "symmetry.h"
#include "reflections.h"
#include "stream.h"
#define MAX_THREADS (256)
......@@ -58,6 +60,7 @@ static void show_help(const char *s)
"\n"
" -i, --input=<filename> Specify the name of the input 'stream'.\n"
" (must be a file, not e.g. stdin)\n"
" -o, --output=<filename> Output filename. Default: facetron.hkl.\n"
" -g. --geometry=<file> Get detector geometry from file.\n"
" -x, --prefix=<p> Prefix filenames from input file with <p>.\n"
" --basename Remove the directory parts of the filenames.\n"
......@@ -87,24 +90,22 @@ static void process_image(struct process_args *pargs)
image.orientation.y = 0.0;
image.orientation.z = 0.0;
STATUS("Processing '%s'\n", pargs->filename);
//hdfile = hdfile_open(pargs->filename);
//if ( hdfile == NULL ) {
// return;
//} else if ( hdfile_set_first_image(hdfile, "/") ) {
// ERROR("Couldn't select path\n");
// hdfile_close(hdfile);
// return;
//}
hdfile = hdfile_open(pargs->filename);
if ( hdfile == NULL ) {
return;
} else if ( hdfile_set_first_image(hdfile, "/") ) {
ERROR("Couldn't select path\n");
hdfile_close(hdfile);
return;
}
hdf5_read(hdfile, &image, 1);
//hdf5_read(hdfile, &image, 1);
free(image.data);
cell_free(pargs->cell);
if ( image.flags != NULL ) free(image.flags);
hdfile_close(hdfile);
//hdfile_close(hdfile);
}
......@@ -142,83 +143,16 @@ static void *worker_thread(void *pargsv)
}
static UnitCell *read_orientation_matrix(FILE *fh)
{
float u, v, w;
struct rvec as, bs, cs;
UnitCell *cell;
char line[1024];
if ( fgets(line, 1023, fh) == NULL ) return NULL;
if ( sscanf(line, "astar = %f %f %f", &u, &v, &w) != 3 ) {
ERROR("Couldn't read a-star\n");
return NULL;
}
as.u = u*1e9; as.v = v*1e9; as.w = w*1e9;
if ( fgets(line, 1023, fh) == NULL ) return NULL;
if ( sscanf(line, "bstar = %f %f %f", &u, &v, &w) != 3 ) {
ERROR("Couldn't read b-star\n");
return NULL;
}
bs.u = u*1e9; bs.v = v*1e9; bs.w = w*1e9;
if ( fgets(line, 1023, fh) == NULL ) return NULL;
if ( sscanf(line, "cstar = %f %f %f", &u, &v, &w) != 3 ) {
ERROR("Couldn't read c-star\n");
return NULL;
}
cs.u = u*1e9; cs.v = v*1e9; cs.w = w*1e9;
cell = cell_new_from_axes(as, bs, cs);
return cell;
}
static int find_chunk(FILE *fh, UnitCell **cell, char **filename)
{
char line[1024];
char *rval = NULL;
do {
rval = fgets(line, 1023, fh);
if ( rval == NULL ) continue;
chomp(line);
if ( strncmp(line, "Reflections from indexing", 25) != 0 ) {
continue;
}
*filename = strdup(line+29);
/* Skip two lines (while checking for errors) */
rval = fgets(line, 1023, fh);
if ( rval == NULL ) continue;
rval = fgets(line, 1023, fh);
if ( rval == NULL ) continue;
*cell = read_orientation_matrix(fh);
if ( *cell == NULL ) {
STATUS("Got filename but no cell for %s\n", *filename);
continue;
}
return 0;
} while ( rval != NULL );
return 1;
}
static void optimise_all(int nthreads, struct detector *det, const char *sym,
FILE *fh, int config_basename, const char *prefix)
FILE *fh, int config_basename, const char *prefix,
int n_total_patterns)
{
pthread_t workers[MAX_THREADS];
struct process_args *worker_args[MAX_THREADS];
int worker_active[MAX_THREADS];
int i;
int rval;
int n_done = 0;
/* Initialise worker arguments */
for ( i=0; i<nthreads; i++ ) {
......@@ -248,7 +182,7 @@ static void optimise_all(int nthreads, struct detector *det, const char *sym,
if ( rval == 1 ) break;
if ( config_basename ) {
char *tmp;
tmp = basename(filename);
tmp = strdup(basename(filename));
free(filename);
filename = tmp;
}
......@@ -298,12 +232,15 @@ static void optimise_all(int nthreads, struct detector *det, const char *sym,
pthread_mutex_unlock(&pargs->control_mutex);
if ( !done ) continue;
n_done++;
progress_bar(n_done, n_total_patterns, "Refining");
/* Get the next filename */
rval = find_chunk(fh, &cell, &filename);
if ( rval == 1 ) break;
if ( config_basename ) {
char *tmp;
tmp = basename(filename);
tmp = strdup(basename(filename));
free(filename);
filename = tmp;
}
......@@ -349,19 +286,25 @@ int main(int argc, char *argv[])
{
int c;
char *infile = NULL;
char *outfile = NULL;
char *geomfile = NULL;
FILE *fh;
char *prefix = NULL;
char *sym = NULL;
FILE *fh;
int nthreads = 1;
int config_basename = 0;
int config_checkprefix = 1;
struct detector *det;
char *sym = NULL;
double *i_full;
ReflItemList *obs;
int i;
int n_total_patterns;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"input", 1, NULL, 'i'},
{"output", 1, NULL, 'o'},
{"geometry", 1, NULL, 'g'},
{"prefix", 1, NULL, 'x'},
{"basename", 0, &config_basename, 1},
......@@ -371,7 +314,7 @@ int main(int argc, char *argv[])
};
/* Short options */
while ((c = getopt_long(argc, argv, "hi:g:x:j:y:",
while ((c = getopt_long(argc, argv, "hi:g:x:j:y:o:",
longopts, NULL)) != -1)
{
......@@ -400,6 +343,10 @@ int main(int argc, char *argv[])
sym = strdup(optarg);
break;
case 'o' :
outfile = strdup(optarg);
break;
case 0 :
break;
......@@ -409,6 +356,7 @@ int main(int argc, char *argv[])
}
/* Sanitise input filename and open */
if ( infile == NULL ) {
infile = strdup("-");
}
......@@ -423,6 +371,12 @@ int main(int argc, char *argv[])
}
free(infile);
/* Sanitise output filename */
if ( outfile == NULL ) {
outfile = strdup("facetron.hkl");
}
/* Sanitise prefix */
if ( prefix == NULL ) {
prefix = strdup("");
} else {
......@@ -431,6 +385,7 @@ int main(int argc, char *argv[])
}
}
/* Get detector geometry */
det = get_detector_geometry(geomfile);
if ( det == NULL ) {
ERROR("Failed to read detector geometry from '%s'\n", geomfile);
......@@ -438,12 +393,38 @@ int main(int argc, char *argv[])
}
free(geomfile);
rewind(fh);
optimise_all(nthreads, det, sym, fh, config_basename, prefix);
/* Prepare for iteration */
i_full = new_list_intensity();
obs = new_items();
n_total_patterns = count_patterns(fh);
STATUS("There are %i patterns to process\n", n_total_patterns);
/* Iterate */
for ( i=0; i<10; i++ ) {
STATUS("Post refinement iteration %i of 10\n", i+1);
/* Refine the geometry of all patterns to get the best fit */
rewind(fh);
optimise_all(nthreads, det, sym, fh, config_basename, prefix,
n_total_patterns);
/* Re-estimate all the full intensities */
}
/* Output results */
write_reflections(outfile, obs, i_full, NULL, NULL, NULL);
/* Clean up */
free(i_full);
delete_items(obs);
fclose(fh);
free(sym);
free(prefix);
free(outfile);
return 0;
}
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